  
data_120K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3518(9) 
_cell_length_b                    8.3518(9) 
_cell_length_c                    4.2368(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      255.93(7) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     354 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       30.22 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.196 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.804 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2081 
_exptl_absorpt_correction_T_max   0.3668 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1886 
_diffrn_reflns_av_R_equivalents   0.0687 
_diffrn_reflns_av_sigmaI/netI     0.0523 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          29.57 
_reflns_number_total              298 
_reflns_number_gt                 282 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.04(2) 
_refine_ls_number_reflns          298 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0279 
_refine_ls_R_factor_gt            0.0255 
_refine_ls_wR_factor_ref          0.0426 
_refine_ls_wR_factor_gt           0.0420 
_refine_ls_goodness_of_fit_ref    0.989 
_refine_ls_restrained_S_all       0.989 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.3333 0.6667 0.5000 0.0077(2) Uani 1 6 d S . . 
Gd1 Gd 0.23822(14) 1.0000 0.5000 0.0090(2) Uani 1 4 d S . . 
Gd2 Gd 0.59838(16) 1.0000 1.0000 0.0084(3) Uani 1 4 d S . . 
Fe1 Fe 1.0000 1.0000 1.0000 0.0120(12) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2546(8) . ? 
Bi1 Gd1 3.2546(8) 2_665 ? 
Bi1 Gd1 3.2546(8) 3_565 ? 
Bi1 Gd2 3.3129(5) 3_564 ? 
Bi1 Gd2 3.3129(5) 3_565 ? 
Bi1 Gd2 3.3129(5) . ? 
Bi1 Gd2 3.3129(5) 1_554 ? 
Bi1 Gd2 3.3129(5) 2_664 ? 
Bi1 Gd2 3.3129(5) 2_665 ? 
Gd1 Fe1 2.9063(9) 1_454 ? 
Gd1 Fe1 2.9063(9) 1_455 ? 
Gd1 Bi1 3.2546(8) 7_566 ? 
Gd1 Gd1 3.446(2) 3_465 ? 
Gd1 Gd1 3.446(2) 2_675 ? 
Gd1 Gd2 3.6088(10) 2_664 ? 
Gd1 Gd2 3.6088(10) 2_665 ? 
Gd1 Gd2 3.6088(10) 3_575 ? 
Gd1 Gd2 3.6088(10) 3_574 ? 
Gd1 Gd2 3.6790(15) 1_554 ? 
Gd1 Gd2 3.6790(15) . ? 
Gd2 Bi1 3.3129(5) 7_567 ? 
Gd2 Bi1 3.3129(5) 7_566 ? 
Gd2 Bi1 3.3129(5) 1_556 ? 
Gd2 Fe1 3.3542(14) . ? 
Gd2 Gd1 3.6088(10) 2_776 ? 
Gd2 Gd1 3.6088(10) 2_775 ? 
Gd2 Gd1 3.6088(10) 3_565 ? 
Gd2 Gd1 3.6088(10) 3_566 ? 
Gd2 Gd1 3.6791(15) 1_556 ? 
Fe1 Gd1 2.9062(9) 1_656 ? 
Fe1 Gd1 2.9062(9) 3_565 ? 
Fe1 Gd1 2.9062(9) 1_655 ? 
Fe1 Gd1 2.9062(9) 3_566 ? 
Fe1 Gd1 2.9062(9) 2_776 ? 
Fe1 Gd1 2.9062(9) 2_775 ? 
Fe1 Gd2 3.3542(14) 2_765 ? 
Fe1 Gd2 3.3542(14) 3_675 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 . 2_665 ? 
Gd1 Bi1 Gd1 120.0 . 3_565 ? 
Gd1 Bi1 Gd1 120.0 2_665 3_565 ? 
Gd1 Bi1 Gd2 140.239(8) . 3_564 ? 
Gd1 Bi1 Gd2 66.66(3) 2_665 3_564 ? 
Gd1 Bi1 Gd2 68.13(2) 3_565 3_564 ? 
Gd1 Bi1 Gd2 140.239(8) . 3_565 ? 
Gd1 Bi1 Gd2 66.66(3) 2_665 3_565 ? 
Gd1 Bi1 Gd2 68.13(2) 3_565 3_565 ? 
Gd2 Bi1 Gd2 79.500(16) 3_564 3_565 ? 
Gd1 Bi1 Gd2 68.13(2) . . ? 
Gd1 Bi1 Gd2 140.239(8) 2_665 . ? 
Gd1 Bi1 Gd2 66.66(3) 3_565 . ? 
Gd2 Bi1 Gd2 134.785(6) 3_564 . ? 
Gd2 Bi1 Gd2 83.493(12) 3_565 . ? 
Gd1 Bi1 Gd2 68.13(2) . 1_554 ? 
Gd1 Bi1 Gd2 140.239(8) 2_665 1_554 ? 
Gd1 Bi1 Gd2 66.66(3) 3_565 1_554 ? 
Gd2 Bi1 Gd2 83.494(12) 3_564 1_554 ? 
Gd2 Bi1 Gd2 134.785(6) 3_565 1_554 ? 
Gd2 Bi1 Gd2 79.499(16) . 1_554 ? 
Gd1 Bi1 Gd2 66.66(3) . 2_664 ? 
Gd1 Bi1 Gd2 68.13(2) 2_665 2_664 ? 
Gd1 Bi1 Gd2 140.240(8) 3_565 2_664 ? 
Gd2 Bi1 Gd2 83.494(12) 3_564 2_664 ? 
Gd2 Bi1 Gd2 134.784(6) 3_565 2_664 ? 
Gd2 Bi1 Gd2 134.784(6) . 2_664 ? 
Gd2 Bi1 Gd2 83.493(12) 1_554 2_664 ? 
Gd1 Bi1 Gd2 66.66(3) . 2_665 ? 
Gd1 Bi1 Gd2 68.13(2) 2_665 2_665 ? 
Gd1 Bi1 Gd2 140.240(8) 3_565 2_665 ? 
Gd2 Bi1 Gd2 134.784(5) 3_564 2_665 ? 
Gd2 Bi1 Gd2 83.494(12) 3_565 2_665 ? 
Gd2 Bi1 Gd2 83.493(12) . 2_665 ? 
Gd2 Bi1 Gd2 134.783(6) 1_554 2_665 ? 
Gd2 Bi1 Gd2 79.499(17) 2_664 2_665 ? 
Fe1 Gd1 Fe1 93.59(4) 1_454 1_455 ? 
Fe1 Gd1 Bi1 117.380(4) 1_454 . ? 
Fe1 Gd1 Bi1 117.380(4) 1_455 . ? 
Fe1 Gd1 Bi1 117.380(4) 1_454 7_566 ? 
Fe1 Gd1 Bi1 117.380(4) 1_455 7_566 ? 
Bi1 Gd1 Bi1 95.60(3) . 7_566 ? 
Fe1 Gd1 Gd1 53.638(14) 1_454 3_465 ? 
Fe1 Gd1 Gd1 53.638(14) 1_455 3_465 ? 
Bi1 Gd1 Gd1 102.202(15) . 3_465 ? 
Bi1 Gd1 Gd1 162.203(15) 7_566 3_465 ? 
Fe1 Gd1 Gd1 53.637(14) 1_454 2_675 ? 
Fe1 Gd1 Gd1 53.637(14) 1_455 2_675 ? 
Bi1 Gd1 Gd1 162.202(15) . 2_675 ? 
Bi1 Gd1 Gd1 102.203(15) 7_566 2_675 ? 
Gd1 Gd1 Gd1 60.0 3_465 2_675 ? 
Fe1 Gd1 Gd2 60.846(19) 1_454 2_664 ? 
Fe1 Gd1 Gd2 111.63(2) 1_455 2_664 ? 
Bi1 Gd1 Gd2 57.445(17) . 2_664 ? 
Bi1 Gd1 Gd2 130.88(2) 7_566 2_664 ? 
Gd1 Gd1 Gd2 61.480(19) 3_465 2_664 ? 
Gd1 Gd1 Gd2 109.11(2) 2_675 2_664 ? 
Fe1 Gd1 Gd2 111.63(2) 1_454 2_665 ? 
Fe1 Gd1 Gd2 60.846(19) 1_455 2_665 ? 
Bi1 Gd1 Gd2 57.445(17) . 2_665 ? 
Bi1 Gd1 Gd2 130.88(2) 7_566 2_665 ? 
Gd1 Gd1 Gd2 61.480(19) 3_465 2_665 ? 
Gd1 Gd1 Gd2 109.11(2) 2_675 2_665 ? 
Gd2 Gd1 Gd2 71.89(2) 2_664 2_665 ? 
Fe1 Gd1 Gd2 111.63(2) 1_454 3_575 ? 
Fe1 Gd1 Gd2 60.845(19) 1_455 3_575 ? 
Bi1 Gd1 Gd2 130.88(2) . 3_575 ? 
Bi1 Gd1 Gd2 57.445(17) 7_566 3_575 ? 
Gd1 Gd1 Gd2 109.12(2) 3_465 3_575 ? 
Gd1 Gd1 Gd2 61.480(19) 2_675 3_575 ? 
Gd2 Gd1 Gd2 170.06(4) 2_664 3_575 ? 
Gd2 Gd1 Gd2 107.21(3) 2_665 3_575 ? 
Fe1 Gd1 Gd2 60.845(19) 1_454 3_574 ? 
Fe1 Gd1 Gd2 111.63(2) 1_455 3_574 ? 
Bi1 Gd1 Gd2 130.88(2) . 3_574 ? 
Bi1 Gd1 Gd2 57.445(17) 7_566 3_574 ? 
Gd1 Gd1 Gd2 109.12(2) 3_465 3_574 ? 
Gd1 Gd1 Gd2 61.480(19) 2_675 3_574 ? 
Gd2 Gd1 Gd2 107.21(3) 2_664 3_574 ? 
Gd2 Gd1 Gd2 170.06(4) 2_665 3_574 ? 
Gd2 Gd1 Gd2 71.89(2) 3_575 3_574 ? 
Fe1 Gd1 Gd2 98.049(19) 1_454 1_554 ? 
Fe1 Gd1 Gd2 168.36(3) 1_455 1_554 ? 
Bi1 Gd1 Gd2 56.687(17) . 1_554 ? 
Bi1 Gd1 Gd2 56.686(17) 7_566 1_554 ? 
Gd1 Gd1 Gd2 135.077(12) 3_465 1_554 ? 
Gd1 Gd1 Gd2 135.076(12) 2_675 1_554 ? 
Gd2 Gd1 Gd2 74.502(17) 2_664 1_554 ? 
Gd2 Gd1 Gd2 114.13(2) 2_665 1_554 ? 
Gd2 Gd1 Gd2 114.13(2) 3_575 1_554 ? 
Gd2 Gd1 Gd2 74.502(17) 3_574 1_554 ? 
Fe1 Gd1 Gd2 168.36(3) 1_454 . ? 
Fe1 Gd1 Gd2 98.049(19) 1_455 . ? 
Bi1 Gd1 Gd2 56.687(17) . . ? 
Bi1 Gd1 Gd2 56.686(17) 7_566 . ? 
Gd1 Gd1 Gd2 135.077(12) 3_465 . ? 
Gd1 Gd1 Gd2 135.077(12) 2_675 . ? 
Gd2 Gd1 Gd2 114.13(2) 2_664 . ? 
Gd2 Gd1 Gd2 74.502(17) 2_665 . ? 
Gd2 Gd1 Gd2 74.503(17) 3_575 . ? 
Gd2 Gd1 Gd2 114.13(2) 3_574 . ? 
Gd2 Gd1 Gd2 70.31(4) 1_554 . ? 
Bi1 Gd2 Bi1 79.500(16) 7_567 7_566 ? 
Bi1 Gd2 Bi1 151.28(5) 7_567 . ? 
Bi1 Gd2 Bi1 93.395(17) 7_566 . ? 
Bi1 Gd2 Bi1 93.395(17) 7_567 1_556 ? 
Bi1 Gd2 Bi1 151.28(5) 7_566 1_556 ? 
Bi1 Gd2 Bi1 79.499(17) . 1_556 ? 
Bi1 Gd2 Fe1 104.36(2) 7_567 . ? 
Bi1 Gd2 Fe1 104.36(2) 7_566 . ? 
Bi1 Gd2 Fe1 104.36(2) . . ? 
Bi1 Gd2 Fe1 104.36(2) 1_556 . ? 
Bi1 Gd2 Gd1 55.898(18) 7_567 2_776 ? 
Bi1 Gd2 Gd1 100.96(2) 7_566 2_776 ? 
Bi1 Gd2 Gd1 152.25(4) . 2_776 ? 
Bi1 Gd2 Gd1 97.716(18) 1_556 2_776 ? 
Fe1 Gd2 Gd1 49.17(2) . 2_776 ? 
Bi1 Gd2 Gd1 100.96(2) 7_567 2_775 ? 
Bi1 Gd2 Gd1 55.898(18) 7_566 2_775 ? 
Bi1 Gd2 Gd1 97.716(18) . 2_775 ? 
Bi1 Gd2 Gd1 152.25(4) 1_556 2_775 ? 
Fe1 Gd2 Gd1 49.17(2) . 2_775 ? 
Gd1 Gd2 Gd1 71.89(2) 2_776 2_775 ? 
Bi1 Gd2 Gd1 152.25(4) 7_567 3_565 ? 
Bi1 Gd2 Gd1 97.716(18) 7_566 3_565 ? 
Bi1 Gd2 Gd1 55.898(18) . 3_565 ? 
Bi1 Gd2 Gd1 100.96(2) 1_556 3_565 ? 
Fe1 Gd2 Gd1 49.17(2) . 3_565 ? 
Gd1 Gd2 Gd1 98.34(4) 2_776 3_565 ? 
Gd1 Gd2 Gd1 57.04(4) 2_775 3_565 ? 
Bi1 Gd2 Gd1 97.716(18) 7_567 3_566 ? 
Bi1 Gd2 Gd1 152.25(4) 7_566 3_566 ? 
Bi1 Gd2 Gd1 100.96(2) . 3_566 ? 
Bi1 Gd2 Gd1 55.898(18) 1_556 3_566 ? 
Fe1 Gd2 Gd1 49.17(2) . 3_566 ? 
Gd1 Gd2 Gd1 57.04(4) 2_776 3_566 ? 
Gd1 Gd2 Gd1 98.34(4) 2_775 3_566 ? 
Gd1 Gd2 Gd1 71.89(2) 3_565 3_566 ? 
Bi1 Gd2 Gd1 99.52(3) 7_567 . ? 
Bi1 Gd2 Gd1 55.183(15) 7_566 . ? 
Bi1 Gd2 Gd1 55.183(15) . . ? 
Bi1 Gd2 Gd1 99.52(3) 1_556 . ? 
Fe1 Gd2 Gd1 144.844(18) . . ? 
Gd1 Gd2 Gd1 150.76(2) 2_776 . ? 
Gd1 Gd2 Gd1 101.33(2) 2_775 . ? 
Gd1 Gd2 Gd1 101.33(2) 3_565 . ? 
Gd1 Gd2 Gd1 150.76(2) 3_566 . ? 
Bi1 Gd2 Gd1 55.183(15) 7_567 1_556 ? 
Bi1 Gd2 Gd1 99.52(3) 7_566 1_556 ? 
Bi1 Gd2 Gd1 99.52(3) . 1_556 ? 
Bi1 Gd2 Gd1 55.183(15) 1_556 1_556 ? 
Fe1 Gd2 Gd1 144.844(18) . 1_556 ? 
Gd1 Gd2 Gd1 101.33(2) 2_776 1_556 ? 
Gd1 Gd2 Gd1 150.76(2) 2_775 1_556 ? 
Gd1 Gd2 Gd1 150.76(2) 3_565 1_556 ? 
Gd1 Gd2 Gd1 101.34(2) 3_566 1_556 ? 
Gd1 Gd2 Gd1 70.31(4) . 1_556 ? 
Gd1 Fe1 Gd1 139.966(14) 1_656 3_565 ? 
Gd1 Fe1 Gd1 93.59(4) 1_656 1_655 ? 
Gd1 Fe1 Gd1 72.72(3) 3_565 1_655 ? 
Gd1 Fe1 Gd1 72.72(3) 1_656 3_566 ? 
Gd1 Fe1 Gd1 93.59(4) 3_565 3_566 ? 
Gd1 Fe1 Gd1 139.966(14) 1_655 3_566 ? 
Gd1 Fe1 Gd1 72.72(3) 1_656 2_776 ? 
Gd1 Fe1 Gd1 139.966(14) 3_565 2_776 ? 
Gd1 Fe1 Gd1 139.966(14) 1_655 2_776 ? 
Gd1 Fe1 Gd1 72.72(3) 3_566 2_776 ? 
Gd1 Fe1 Gd1 139.966(14) 1_656 2_775 ? 
Gd1 Fe1 Gd1 72.72(3) 3_565 2_775 ? 
Gd1 Fe1 Gd1 72.72(3) 1_655 2_775 ? 
Gd1 Fe1 Gd1 139.966(14) 3_566 2_775 ? 
Gd1 Fe1 Gd1 93.59(4) 2_776 2_775 ? 
Gd1 Fe1 Gd2 69.984(7) 1_656 2_765 ? 
Gd1 Fe1 Gd2 69.982(7) 3_565 2_765 ? 
Gd1 Fe1 Gd2 69.984(7) 1_655 2_765 ? 
Gd1 Fe1 Gd2 69.982(7) 3_566 2_765 ? 
Gd1 Fe1 Gd2 133.204(18) 2_776 2_765 ? 
Gd1 Fe1 Gd2 133.204(18) 2_775 2_765 ? 
Gd1 Fe1 Gd2 69.983(7) 1_656 3_675 ? 
Gd1 Fe1 Gd2 133.204(18) 3_565 3_675 ? 
Gd1 Fe1 Gd2 69.983(7) 1_655 3_675 ? 
Gd1 Fe1 Gd2 133.204(18) 3_566 3_675 ? 
Gd1 Fe1 Gd2 69.983(7) 2_776 3_675 ? 
Gd1 Fe1 Gd2 69.983(7) 2_775 3_675 ? 
Gd2 Fe1 Gd2 120.0 2_765 3_675 ? 
Gd1 Fe1 Gd2 133.204(18) 1_656 . ? 
Gd1 Fe1 Gd2 69.983(7) 3_565 . ? 
Gd1 Fe1 Gd2 133.204(18) 1_655 . ? 
Gd1 Fe1 Gd2 69.983(7) 3_566 . ? 
Gd1 Fe1 Gd2 69.983(7) 2_776 . ? 
Gd1 Fe1 Gd2 69.983(7) 2_775 . ? 
Gd2 Fe1 Gd2 120.0 2_765 . ? 
Gd2 Fe1 Gd2 120.0 3_675 . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.57 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.835 
_refine_diff_density_min   -1.616 
_refine_diff_density_rms    0.387 

###

  
data_135K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3343(16) 
_cell_length_b                    8.3343(16) 
_cell_length_c                    4.2279(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      254.33(12) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     135(2) 
_cell_measurement_reflns_used     362 
_cell_measurement_theta_min       4.82 
_cell_measurement_theta_max       25.10 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.254 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     74.270 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2067 
_exptl_absorpt_correction_T_max   0.3649 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       135(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2832 
_diffrn_reflns_av_R_equivalents   0.0836 
_diffrn_reflns_av_sigmaI/netI     0.0481 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          29.50 
_reflns_number_total              297 
_reflns_number_gt                 277 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0105P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.02(2) 
_refine_ls_number_reflns          297 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0303 
_refine_ls_R_factor_gt            0.0260 
_refine_ls_wR_factor_ref          0.0439 
_refine_ls_wR_factor_gt           0.0430 
_refine_ls_goodness_of_fit_ref    1.031 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.3333 0.6667 0.5000 0.0092(2) Uani 1 6 d S . . 
Gd1 Gd 0.23821(14) 1.0000 0.5000 0.0105(3) Uani 1 4 d S . . 
Gd2 Gd 0.59836(16) 1.0000 1.0000 0.0104(3) Uani 1 4 d S . . 
Fe1 Fe 1.0000 1.0000 1.0000 0.0147(12) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2479(10) 3_565 ? 
Bi1 Gd1 3.2479(10) . ? 
Bi1 Gd1 3.2479(10) 2_665 ? 
Bi1 Gd2 3.3059(7) . ? 
Bi1 Gd2 3.3059(7) 2_664 ? 
Bi1 Gd2 3.3059(7) 2_665 ? 
Bi1 Gd2 3.3059(7) 1_554 ? 
Bi1 Gd2 3.3059(7) 3_564 ? 
Bi1 Gd2 3.3059(7) 3_565 ? 
Gd1 Fe1 2.9001(10) 1_454 ? 
Gd1 Fe1 2.9001(10) 1_455 ? 
Gd1 Bi1 3.2479(10) 7_566 ? 
Gd1 Gd1 3.439(2) 2_675 ? 
Gd1 Gd1 3.439(2) 3_465 ? 
Gd1 Gd2 3.6014(11) 3_575 ? 
Gd1 Gd2 3.6013(11) 3_574 ? 
Gd1 Gd2 3.6014(11) 2_664 ? 
Gd1 Gd2 3.6014(11) 2_665 ? 
Gd1 Gd2 3.6713(16) 1_554 ? 
Gd1 Gd2 3.6713(16) . ? 
Gd2 Bi1 3.3059(7) 7_567 ? 
Gd2 Bi1 3.3059(7) 7_566 ? 
Gd2 Bi1 3.3059(7) 1_556 ? 
Gd2 Fe1 3.3474(15) . ? 
Gd2 Gd1 3.6013(11) 3_565 ? 
Gd2 Gd1 3.6013(11) 3_566 ? 
Gd2 Gd1 3.6013(11) 2_776 ? 
Gd2 Gd1 3.6013(11) 2_775 ? 
Gd2 Gd1 3.6713(16) 1_556 ? 
Fe1 Gd1 2.9000(10) 2_776 ? 
Fe1 Gd1 2.9000(10) 2_775 ? 
Fe1 Gd1 2.9000(10) 1_656 ? 
Fe1 Gd1 2.9000(10) 1_655 ? 
Fe1 Gd1 2.9000(10) 3_565 ? 
Fe1 Gd1 2.9000(10) 3_566 ? 
Fe1 Gd2 3.3474(15) 2_765 ? 
Fe1 Gd2 3.3474(15) 3_675 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 3_565 . ? 
Gd1 Bi1 Gd1 120.0 3_565 2_665 ? 
Gd1 Bi1 Gd1 120.0 . 2_665 ? 
Gd1 Bi1 Gd2 66.66(3) 3_565 . ? 
Gd1 Bi1 Gd2 68.13(2) . . ? 
Gd1 Bi1 Gd2 140.239(13) 2_665 . ? 
Gd1 Bi1 Gd2 140.239(13) 3_565 2_664 ? 
Gd1 Bi1 Gd2 66.66(3) . 2_664 ? 
Gd1 Bi1 Gd2 68.13(2) 2_665 2_664 ? 
Gd2 Bi1 Gd2 134.785(9) . 2_664 ? 
Gd1 Bi1 Gd2 140.239(13) 3_565 2_665 ? 
Gd1 Bi1 Gd2 66.66(3) . 2_665 ? 
Gd1 Bi1 Gd2 68.13(2) 2_665 2_665 ? 
Gd2 Bi1 Gd2 83.493(19) . 2_665 ? 
Gd2 Bi1 Gd2 79.50(3) 2_664 2_665 ? 
Gd1 Bi1 Gd2 66.66(3) 3_565 1_554 ? 
Gd1 Bi1 Gd2 68.13(2) . 1_554 ? 
Gd1 Bi1 Gd2 140.239(13) 2_665 1_554 ? 
Gd2 Bi1 Gd2 79.50(3) . 1_554 ? 
Gd2 Bi1 Gd2 83.493(19) 2_664 1_554 ? 
Gd2 Bi1 Gd2 134.785(9) 2_665 1_554 ? 
Gd1 Bi1 Gd2 68.13(2) 3_565 3_564 ? 
Gd1 Bi1 Gd2 140.239(13) . 3_564 ? 
Gd1 Bi1 Gd2 66.66(3) 2_665 3_564 ? 
Gd2 Bi1 Gd2 134.784(9) . 3_564 ? 
Gd2 Bi1 Gd2 83.493(19) 2_664 3_564 ? 
Gd2 Bi1 Gd2 134.785(9) 2_665 3_564 ? 
Gd2 Bi1 Gd2 83.493(19) 1_554 3_564 ? 
Gd1 Bi1 Gd2 68.13(2) 3_565 3_565 ? 
Gd1 Bi1 Gd2 140.239(13) . 3_565 ? 
Gd1 Bi1 Gd2 66.66(3) 2_665 3_565 ? 
Gd2 Bi1 Gd2 83.493(19) . 3_565 ? 
Gd2 Bi1 Gd2 134.785(9) 2_664 3_565 ? 
Gd2 Bi1 Gd2 83.493(19) 2_665 3_565 ? 
Gd2 Bi1 Gd2 134.784(9) 1_554 3_565 ? 
Gd2 Bi1 Gd2 79.50(3) 3_564 3_565 ? 
Fe1 Gd1 Fe1 93.59(4) 1_454 1_455 ? 
Fe1 Gd1 Bi1 117.380(7) 1_454 . ? 
Fe1 Gd1 Bi1 117.380(7) 1_455 . ? 
Fe1 Gd1 Bi1 117.380(7) 1_454 7_566 ? 
Fe1 Gd1 Bi1 117.380(7) 1_455 7_566 ? 
Bi1 Gd1 Bi1 95.59(3) . 7_566 ? 
Fe1 Gd1 Gd1 53.639(16) 1_454 2_675 ? 
Fe1 Gd1 Gd1 53.639(16) 1_455 2_675 ? 
Bi1 Gd1 Gd1 162.204(15) . 2_675 ? 
Bi1 Gd1 Gd1 102.205(15) 7_566 2_675 ? 
Fe1 Gd1 Gd1 53.639(16) 1_454 3_465 ? 
Fe1 Gd1 Gd1 53.639(16) 1_455 3_465 ? 
Bi1 Gd1 Gd1 102.204(15) . 3_465 ? 
Bi1 Gd1 Gd1 162.204(15) 7_566 3_465 ? 
Gd1 Gd1 Gd1 60.0 2_675 3_465 ? 
Fe1 Gd1 Gd2 111.63(3) 1_454 3_575 ? 
Fe1 Gd1 Gd2 60.85(2) 1_455 3_575 ? 
Bi1 Gd1 Gd2 130.87(3) . 3_575 ? 
Bi1 Gd1 Gd2 57.442(17) 7_566 3_575 ? 
Gd1 Gd1 Gd2 61.484(19) 2_675 3_575 ? 
Gd1 Gd1 Gd2 109.12(2) 3_465 3_575 ? 
Fe1 Gd1 Gd2 60.85(2) 1_454 3_574 ? 
Fe1 Gd1 Gd2 111.63(3) 1_455 3_574 ? 
Bi1 Gd1 Gd2 130.87(3) . 3_574 ? 
Bi1 Gd1 Gd2 57.442(17) 7_566 3_574 ? 
Gd1 Gd1 Gd2 61.484(19) 2_675 3_574 ? 
Gd1 Gd1 Gd2 109.12(2) 3_465 3_574 ? 
Gd2 Gd1 Gd2 71.89(3) 3_575 3_574 ? 
Fe1 Gd1 Gd2 60.85(2) 1_454 2_664 ? 
Fe1 Gd1 Gd2 111.63(3) 1_455 2_664 ? 
Bi1 Gd1 Gd2 57.442(17) . 2_664 ? 
Bi1 Gd1 Gd2 130.87(3) 7_566 2_664 ? 
Gd1 Gd1 Gd2 109.12(2) 2_675 2_664 ? 
Gd1 Gd1 Gd2 61.484(19) 3_465 2_664 ? 
Gd2 Gd1 Gd2 170.07(4) 3_575 2_664 ? 
Gd2 Gd1 Gd2 107.21(3) 3_574 2_664 ? 
Fe1 Gd1 Gd2 111.63(3) 1_454 2_665 ? 
Fe1 Gd1 Gd2 60.85(2) 1_455 2_665 ? 
Bi1 Gd1 Gd2 57.442(17) . 2_665 ? 
Bi1 Gd1 Gd2 130.87(3) 7_566 2_665 ? 
Gd1 Gd1 Gd2 109.12(2) 2_675 2_665 ? 
Gd1 Gd1 Gd2 61.484(19) 3_465 2_665 ? 
Gd2 Gd1 Gd2 107.21(3) 3_575 2_665 ? 
Gd2 Gd1 Gd2 170.07(4) 3_574 2_665 ? 
Gd2 Gd1 Gd2 71.89(3) 2_664 2_665 ? 
Fe1 Gd1 Gd2 98.05(3) 1_454 1_554 ? 
Fe1 Gd1 Gd2 168.36(3) 1_455 1_554 ? 
Bi1 Gd1 Gd2 56.686(18) . 1_554 ? 
Bi1 Gd1 Gd2 56.685(18) 7_566 1_554 ? 
Gd1 Gd1 Gd2 135.076(14) 2_675 1_554 ? 
Gd1 Gd1 Gd2 135.077(14) 3_465 1_554 ? 
Gd2 Gd1 Gd2 114.12(2) 3_575 1_554 ? 
Gd2 Gd1 Gd2 74.50(2) 3_574 1_554 ? 
Gd2 Gd1 Gd2 74.50(2) 2_664 1_554 ? 
Gd2 Gd1 Gd2 114.13(2) 2_665 1_554 ? 
Fe1 Gd1 Gd2 168.36(3) 1_454 . ? 
Fe1 Gd1 Gd2 98.05(3) 1_455 . ? 
Bi1 Gd1 Gd2 56.686(18) . . ? 
Bi1 Gd1 Gd2 56.685(18) 7_566 . ? 
Gd1 Gd1 Gd2 135.077(14) 2_675 . ? 
Gd1 Gd1 Gd2 135.077(14) 3_465 . ? 
Gd2 Gd1 Gd2 74.50(2) 3_575 . ? 
Gd2 Gd1 Gd2 114.12(2) 3_574 . ? 
Gd2 Gd1 Gd2 114.13(2) 2_664 . ? 
Gd2 Gd1 Gd2 74.50(2) 2_665 . ? 
Gd2 Gd1 Gd2 70.31(4) 1_554 . ? 
Bi1 Gd2 Bi1 79.50(3) 7_567 7_566 ? 
Bi1 Gd2 Bi1 151.29(5) 7_567 . ? 
Bi1 Gd2 Bi1 93.40(2) 7_566 . ? 
Bi1 Gd2 Bi1 93.40(2) 7_567 1_556 ? 
Bi1 Gd2 Bi1 151.29(5) 7_566 1_556 ? 
Bi1 Gd2 Bi1 79.50(3) . 1_556 ? 
Bi1 Gd2 Fe1 104.36(2) 7_567 . ? 
Bi1 Gd2 Fe1 104.36(2) 7_566 . ? 
Bi1 Gd2 Fe1 104.36(2) . . ? 
Bi1 Gd2 Fe1 104.36(2) 1_556 . ? 
Bi1 Gd2 Gd1 152.24(4) 7_567 3_565 ? 
Bi1 Gd2 Gd1 97.71(3) 7_566 3_565 ? 
Bi1 Gd2 Gd1 55.90(2) . 3_565 ? 
Bi1 Gd2 Gd1 100.95(2) 1_556 3_565 ? 
Fe1 Gd2 Gd1 49.17(2) . 3_565 ? 
Bi1 Gd2 Gd1 97.71(2) 7_567 3_566 ? 
Bi1 Gd2 Gd1 152.24(4) 7_566 3_566 ? 
Bi1 Gd2 Gd1 100.96(2) . 3_566 ? 
Bi1 Gd2 Gd1 55.90(2) 1_556 3_566 ? 
Fe1 Gd2 Gd1 49.17(2) . 3_566 ? 
Gd1 Gd2 Gd1 71.89(3) 3_565 3_566 ? 
Bi1 Gd2 Gd1 55.90(2) 7_567 2_776 ? 
Bi1 Gd2 Gd1 100.96(2) 7_566 2_776 ? 
Bi1 Gd2 Gd1 152.24(4) . 2_776 ? 
Bi1 Gd2 Gd1 97.71(3) 1_556 2_776 ? 
Fe1 Gd2 Gd1 49.17(2) . 2_776 ? 
Gd1 Gd2 Gd1 98.33(4) 3_565 2_776 ? 
Gd1 Gd2 Gd1 57.03(4) 3_566 2_776 ? 
Bi1 Gd2 Gd1 100.96(2) 7_567 2_775 ? 
Bi1 Gd2 Gd1 55.90(2) 7_566 2_775 ? 
Bi1 Gd2 Gd1 97.71(3) . 2_775 ? 
Bi1 Gd2 Gd1 152.24(4) 1_556 2_775 ? 
Fe1 Gd2 Gd1 49.17(2) . 2_775 ? 
Gd1 Gd2 Gd1 57.03(4) 3_565 2_775 ? 
Gd1 Gd2 Gd1 98.33(4) 3_566 2_775 ? 
Gd1 Gd2 Gd1 71.89(3) 2_776 2_775 ? 
Bi1 Gd2 Gd1 99.52(3) 7_567 . ? 
Bi1 Gd2 Gd1 55.186(17) 7_566 . ? 
Bi1 Gd2 Gd1 55.185(17) . . ? 
Bi1 Gd2 Gd1 99.52(3) 1_556 . ? 
Fe1 Gd2 Gd1 144.84(2) . . ? 
Gd1 Gd2 Gd1 101.34(3) 3_565 . ? 
Gd1 Gd2 Gd1 150.76(2) 3_566 . ? 
Gd1 Gd2 Gd1 150.76(2) 2_776 . ? 
Gd1 Gd2 Gd1 101.34(3) 2_775 . ? 
Bi1 Gd2 Gd1 55.185(17) 7_567 1_556 ? 
Bi1 Gd2 Gd1 99.52(3) 7_566 1_556 ? 
Bi1 Gd2 Gd1 99.52(3) . 1_556 ? 
Bi1 Gd2 Gd1 55.186(17) 1_556 1_556 ? 
Fe1 Gd2 Gd1 144.84(2) . 1_556 ? 
Gd1 Gd2 Gd1 150.76(2) 3_565 1_556 ? 
Gd1 Gd2 Gd1 101.34(3) 3_566 1_556 ? 
Gd1 Gd2 Gd1 101.34(3) 2_776 1_556 ? 
Gd1 Gd2 Gd1 150.76(2) 2_775 1_556 ? 
Gd1 Gd2 Gd1 70.31(4) . 1_556 ? 
Gd1 Fe1 Gd1 93.60(4) 2_776 2_775 ? 
Gd1 Fe1 Gd1 72.72(3) 2_776 1_656 ? 
Gd1 Fe1 Gd1 139.967(16) 2_775 1_656 ? 
Gd1 Fe1 Gd1 139.967(16) 2_776 1_655 ? 
Gd1 Fe1 Gd1 72.72(3) 2_775 1_655 ? 
Gd1 Fe1 Gd1 93.60(4) 1_656 1_655 ? 
Gd1 Fe1 Gd1 139.966(16) 2_776 3_565 ? 
Gd1 Fe1 Gd1 72.72(3) 2_775 3_565 ? 
Gd1 Fe1 Gd1 139.968(16) 1_656 3_565 ? 
Gd1 Fe1 Gd1 72.72(3) 1_655 3_565 ? 
Gd1 Fe1 Gd1 72.72(3) 2_776 3_566 ? 
Gd1 Fe1 Gd1 139.966(16) 2_775 3_566 ? 
Gd1 Fe1 Gd1 72.72(3) 1_656 3_566 ? 
Gd1 Fe1 Gd1 139.968(16) 1_655 3_566 ? 
Gd1 Fe1 Gd1 93.59(4) 3_565 3_566 ? 
Gd1 Fe1 Gd2 69.983(8) 2_776 . ? 
Gd1 Fe1 Gd2 69.983(8) 2_775 . ? 
Gd1 Fe1 Gd2 133.20(2) 1_656 . ? 
Gd1 Fe1 Gd2 133.20(2) 1_655 . ? 
Gd1 Fe1 Gd2 69.983(8) 3_565 . ? 
Gd1 Fe1 Gd2 69.983(8) 3_566 . ? 
Gd1 Fe1 Gd2 133.20(2) 2_776 2_765 ? 
Gd1 Fe1 Gd2 133.20(2) 2_775 2_765 ? 
Gd1 Fe1 Gd2 69.984(8) 1_656 2_765 ? 
Gd1 Fe1 Gd2 69.984(8) 1_655 2_765 ? 
Gd1 Fe1 Gd2 69.984(8) 3_565 2_765 ? 
Gd1 Fe1 Gd2 69.984(8) 3_566 2_765 ? 
Gd2 Fe1 Gd2 120.0 . 2_765 ? 
Gd1 Fe1 Gd2 69.984(8) 2_776 3_675 ? 
Gd1 Fe1 Gd2 69.984(8) 2_775 3_675 ? 
Gd1 Fe1 Gd2 69.983(8) 1_656 3_675 ? 
Gd1 Fe1 Gd2 69.983(8) 1_655 3_675 ? 
Gd1 Fe1 Gd2 133.20(2) 3_565 3_675 ? 
Gd1 Fe1 Gd2 133.20(2) 3_566 3_675 ? 
Gd2 Fe1 Gd2 120.0 . 3_675 ? 
Gd2 Fe1 Gd2 120.0 2_765 3_675 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.50 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.139 
_refine_diff_density_min   -1.355 
_refine_diff_density_rms    0.325 

###

  
data_170K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3512(10) 
_cell_length_b                    8.3512(10) 
_cell_length_c                    4.2356(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      255.83(7) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     170(2) 
_cell_measurement_reflns_used     283 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       30.27 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.200 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.836 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2080 
_exptl_absorpt_correction_T_max   0.3667 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       170(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1902 
_diffrn_reflns_av_R_equivalents   0.0832 
_diffrn_reflns_av_sigmaI/netI     0.0562 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        4 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          29.57 
_reflns_number_total              294 
_reflns_number_gt                 268 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.02(3) 
_refine_ls_number_reflns          294 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0349 
_refine_ls_R_factor_gt            0.0299 
_refine_ls_wR_factor_ref          0.0542 
_refine_ls_wR_factor_gt           0.0522 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.039 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.6667 0.3333 0.5000 0.0098(3) Uani 1 6 d S . . 
Gd1 Gd 0.76214(16) 0.0000 0.5000 0.0106(3) Uani 1 4 d S . . 
Gd2 Gd 0.4016(2) 0.0000 0.0000 0.0105(3) Uani 1 4 d S . . 
Fe1 Fe 0.0000 0.0000 0.0000 0.0160(15) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2564(10) . ? 
Bi1 Gd1 3.2564(10) 2_655 ? 
Bi1 Gd1 3.2564(10) 3_665 ? 
Bi1 Gd2 3.3124(6) 2_656 ? 
Bi1 Gd2 3.3124(6) 2_655 ? 
Bi1 Gd2 3.3124(6) 1_556 ? 
Bi1 Gd2 3.3124(6) . ? 
Bi1 Gd2 3.3124(6) 3_666 ? 
Bi1 Gd2 3.3124(6) 3_665 ? 
Gd1 Fe1 2.9036(10) 1_656 ? 
Gd1 Fe1 2.9036(10) 1_655 ? 
Gd1 Bi1 3.2564(10) 7_546 ? 
Gd1 Gd1 3.441(2) 3_765 ? 
Gd1 Gd1 3.441(2) 2_645 ? 
Gd1 Gd2 3.6081(12) 2_656 ? 
Gd1 Gd2 3.6081(12) 3_655 ? 
Gd1 Gd2 3.6081(12) 2_655 ? 
Gd1 Gd2 3.6081(12) 3_656 ? 
Gd1 Gd2 3.6809(18) 1_556 ? 
Gd1 Gd2 3.6809(18) . ? 
Gd2 Bi1 3.3124(6) 1_554 ? 
Gd2 Bi1 3.3124(6) 7_545 ? 
Gd2 Bi1 3.3124(6) 7_546 ? 
Gd2 Fe1 3.3541(17) . ? 
Gd2 Gd1 3.6081(12) 2_544 ? 
Gd2 Gd1 3.6081(12) 3_665 ? 
Gd2 Gd1 3.6081(12) 2_545 ? 
Gd2 Gd1 3.6081(12) 3_664 ? 
Gd2 Gd1 3.6810(18) 1_554 ? 
Fe1 Gd1 2.9036(10) 3_665 ? 
Fe1 Gd1 2.9036(10) 2_544 ? 
Fe1 Gd1 2.9036(10) 1_454 ? 
Fe1 Gd1 2.9036(10) 3_664 ? 
Fe1 Gd1 2.9036(10) 1_455 ? 
Fe1 Gd1 2.9036(10) 2_545 ? 
Fe1 Gd2 3.3541(17) 3 ? 
Fe1 Gd2 3.3541(17) 2 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 . 2_655 ? 
Gd1 Bi1 Gd1 120.000(1) . 3_665 ? 
Gd1 Bi1 Gd1 120.0 2_655 3_665 ? 
Gd1 Bi1 Gd2 66.63(3) . 2_656 ? 
Gd1 Bi1 Gd2 68.16(3) 2_655 2_656 ? 
Gd1 Bi1 Gd2 140.244(9) 3_665 2_656 ? 
Gd1 Bi1 Gd2 66.63(3) . 2_655 ? 
Gd1 Bi1 Gd2 68.16(3) 2_655 2_655 ? 
Gd1 Bi1 Gd2 140.244(9) 3_665 2_655 ? 
Gd2 Bi1 Gd2 79.488(19) 2_656 2_655 ? 
Gd1 Bi1 Gd2 68.16(3) . 1_556 ? 
Gd1 Bi1 Gd2 140.244(9) 2_655 1_556 ? 
Gd1 Bi1 Gd2 66.63(3) 3_665 1_556 ? 
Gd2 Bi1 Gd2 83.502(14) 2_656 1_556 ? 
Gd2 Bi1 Gd2 134.780(7) 2_655 1_556 ? 
Gd1 Bi1 Gd2 68.16(3) . . ? 
Gd1 Bi1 Gd2 140.244(9) 2_655 . ? 
Gd1 Bi1 Gd2 66.63(3) 3_665 . ? 
Gd2 Bi1 Gd2 134.781(7) 2_656 . ? 
Gd2 Bi1 Gd2 83.502(14) 2_655 . ? 
Gd2 Bi1 Gd2 79.488(19) 1_556 . ? 
Gd1 Bi1 Gd2 140.244(9) . 3_666 ? 
Gd1 Bi1 Gd2 66.63(3) 2_655 3_666 ? 
Gd1 Bi1 Gd2 68.16(3) 3_665 3_666 ? 
Gd2 Bi1 Gd2 83.502(14) 2_656 3_666 ? 
Gd2 Bi1 Gd2 134.780(7) 2_655 3_666 ? 
Gd2 Bi1 Gd2 83.502(14) 1_556 3_666 ? 
Gd2 Bi1 Gd2 134.780(7) . 3_666 ? 
Gd1 Bi1 Gd2 140.244(9) . 3_665 ? 
Gd1 Bi1 Gd2 66.63(3) 2_655 3_665 ? 
Gd1 Bi1 Gd2 68.16(3) 3_665 3_665 ? 
Gd2 Bi1 Gd2 134.780(7) 2_656 3_665 ? 
Gd2 Bi1 Gd2 83.502(14) 2_655 3_665 ? 
Gd2 Bi1 Gd2 134.780(6) 1_556 3_665 ? 
Gd2 Bi1 Gd2 83.502(14) . 3_665 ? 
Gd2 Bi1 Gd2 79.488(19) 3_666 3_665 ? 
Fe1 Gd1 Fe1 93.67(4) 1_656 1_655 ? 
Fe1 Gd1 Bi1 117.381(4) 1_656 7_546 ? 
Fe1 Gd1 Bi1 117.381(4) 1_655 7_546 ? 
Fe1 Gd1 Bi1 117.381(4) 1_656 . ? 
Fe1 Gd1 Bi1 117.381(4) 1_655 . ? 
Bi1 Gd1 Bi1 95.52(4) 7_546 . ? 
Fe1 Gd1 Gd1 53.668(16) 1_656 3_765 ? 
Fe1 Gd1 Gd1 53.668(16) 1_655 3_765 ? 
Bi1 Gd1 Gd1 162.241(18) 7_546 3_765 ? 
Bi1 Gd1 Gd1 102.242(18) . 3_765 ? 
Fe1 Gd1 Gd1 53.668(16) 1_656 2_645 ? 
Fe1 Gd1 Gd1 53.668(16) 1_655 2_645 ? 
Bi1 Gd1 Gd1 102.241(18) 7_546 2_645 ? 
Bi1 Gd1 Gd1 162.242(18) . 2_645 ? 
Gd1 Gd1 Gd1 60.0 3_765 2_645 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 2_656 ? 
Fe1 Gd1 Gd2 111.68(3) 1_655 2_656 ? 
Bi1 Gd1 Gd2 130.82(3) 7_546 2_656 ? 
Bi1 Gd1 Gd2 57.43(2) . 2_656 ? 
Gd1 Gd1 Gd2 61.52(2) 3_765 2_656 ? 
Gd1 Gd1 Gd2 109.16(3) 2_645 2_656 ? 
Fe1 Gd1 Gd2 111.68(3) 1_656 3_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 3_655 ? 
Bi1 Gd1 Gd2 57.43(2) 7_546 3_655 ? 
Bi1 Gd1 Gd2 130.82(3) . 3_655 ? 
Gd1 Gd1 Gd2 109.16(3) 3_765 3_655 ? 
Gd1 Gd1 Gd2 61.52(2) 2_645 3_655 ? 
Gd2 Gd1 Gd2 170.16(5) 2_656 3_655 ? 
Fe1 Gd1 Gd2 111.68(3) 1_656 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 2_655 ? 
Bi1 Gd1 Gd2 130.82(3) 7_546 2_655 ? 
Bi1 Gd1 Gd2 57.43(2) . 2_655 ? 
Gd1 Gd1 Gd2 61.52(2) 3_765 2_655 ? 
Gd1 Gd1 Gd2 109.16(3) 2_645 2_655 ? 
Gd2 Gd1 Gd2 71.88(3) 2_656 2_655 ? 
Gd2 Gd1 Gd2 107.23(3) 3_655 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 3_656 ? 
Fe1 Gd1 Gd2 111.68(3) 1_655 3_656 ? 
Bi1 Gd1 Gd2 57.43(2) 7_546 3_656 ? 
Bi1 Gd1 Gd2 130.82(3) . 3_656 ? 
Gd1 Gd1 Gd2 109.16(3) 3_765 3_656 ? 
Gd1 Gd1 Gd2 61.52(2) 2_645 3_656 ? 
Gd2 Gd1 Gd2 107.23(3) 2_656 3_656 ? 
Gd2 Gd1 Gd2 71.88(3) 3_655 3_656 ? 
Gd2 Gd1 Gd2 170.16(5) 2_655 3_656 ? 
Fe1 Gd1 Gd2 98.04(2) 1_656 1_556 ? 
Fe1 Gd1 Gd2 168.29(4) 1_655 1_556 ? 
Bi1 Gd1 Gd2 56.64(2) 7_546 1_556 ? 
Bi1 Gd1 Gd2 56.64(2) . 1_556 ? 
Gd1 Gd1 Gd2 135.099(14) 3_765 1_556 ? 
Gd1 Gd1 Gd2 135.099(15) 2_645 1_556 ? 
Gd2 Gd1 Gd2 74.48(2) 2_656 1_556 ? 
Gd2 Gd1 Gd2 114.07(3) 3_655 1_556 ? 
Gd2 Gd1 Gd2 114.07(3) 2_655 1_556 ? 
Gd2 Gd1 Gd2 74.48(2) 3_656 1_556 ? 
Fe1 Gd1 Gd2 168.29(4) 1_656 . ? 
Fe1 Gd1 Gd2 98.04(2) 1_655 . ? 
Bi1 Gd1 Gd2 56.64(2) 7_546 . ? 
Bi1 Gd1 Gd2 56.64(2) . . ? 
Gd1 Gd1 Gd2 135.100(15) 3_765 . ? 
Gd1 Gd1 Gd2 135.100(14) 2_645 . ? 
Gd2 Gd1 Gd2 114.07(3) 2_656 . ? 
Gd2 Gd1 Gd2 74.48(2) 3_655 . ? 
Gd2 Gd1 Gd2 74.48(2) 2_655 . ? 
Gd2 Gd1 Gd2 114.07(3) 3_656 . ? 
Gd2 Gd1 Gd2 70.25(4) 1_556 . ? 
Bi1 Gd2 Bi1 79.488(19) . 1_554 ? 
Bi1 Gd2 Bi1 151.28(6) . 7_545 ? 
Bi1 Gd2 Bi1 93.41(2) 1_554 7_545 ? 
Bi1 Gd2 Bi1 93.41(2) . 7_546 ? 
Bi1 Gd2 Bi1 151.28(6) 1_554 7_546 ? 
Bi1 Gd2 Bi1 79.487(19) 7_545 7_546 ? 
Bi1 Gd2 Fe1 104.36(3) . . ? 
Bi1 Gd2 Fe1 104.36(3) 1_554 . ? 
Bi1 Gd2 Fe1 104.36(3) 7_545 . ? 
Bi1 Gd2 Fe1 104.36(3) 7_546 . ? 
Bi1 Gd2 Gd1 152.20(5) . 2_544 ? 
Bi1 Gd2 Gd1 97.70(2) 1_554 2_544 ? 
Bi1 Gd2 Gd1 55.94(2) 7_545 2_544 ? 
Bi1 Gd2 Gd1 100.99(2) 7_546 2_544 ? 
Fe1 Gd2 Gd1 49.13(3) . 2_544 ? 
Bi1 Gd2 Gd1 55.94(2) . 3_665 ? 
Bi1 Gd2 Gd1 100.98(2) 1_554 3_665 ? 
Bi1 Gd2 Gd1 152.20(5) 7_545 3_665 ? 
Bi1 Gd2 Gd1 97.70(2) 7_546 3_665 ? 
Fe1 Gd2 Gd1 49.13(3) . 3_665 ? 
Gd1 Gd2 Gd1 98.26(5) 2_544 3_665 ? 
Bi1 Gd2 Gd1 97.70(2) . 2_545 ? 
Bi1 Gd2 Gd1 152.20(5) 1_554 2_545 ? 
Bi1 Gd2 Gd1 100.99(2) 7_545 2_545 ? 
Bi1 Gd2 Gd1 55.94(2) 7_546 2_545 ? 
Fe1 Gd2 Gd1 49.13(3) . 2_545 ? 
Gd1 Gd2 Gd1 71.88(3) 2_544 2_545 ? 
Gd1 Gd2 Gd1 56.95(4) 3_665 2_545 ? 
Bi1 Gd2 Gd1 100.99(2) . 3_664 ? 
Bi1 Gd2 Gd1 55.94(2) 1_554 3_664 ? 
Bi1 Gd2 Gd1 97.70(2) 7_545 3_664 ? 
Bi1 Gd2 Gd1 152.20(5) 7_546 3_664 ? 
Fe1 Gd2 Gd1 49.13(3) . 3_664 ? 
Gd1 Gd2 Gd1 56.95(4) 2_544 3_664 ? 
Gd1 Gd2 Gd1 71.88(3) 3_665 3_664 ? 
Gd1 Gd2 Gd1 98.26(5) 2_545 3_664 ? 
Bi1 Gd2 Gd1 55.201(18) . . ? 
Bi1 Gd2 Gd1 99.50(4) 1_554 . ? 
Bi1 Gd2 Gd1 99.50(4) 7_545 . ? 
Bi1 Gd2 Gd1 55.200(18) 7_546 . ? 
Fe1 Gd2 Gd1 144.88(2) . . ? 
Gd1 Gd2 Gd1 150.80(2) 2_544 . ? 
Gd1 Gd2 Gd1 101.39(2) 3_665 . ? 
Gd1 Gd2 Gd1 101.39(2) 2_545 . ? 
Gd1 Gd2 Gd1 150.80(2) 3_664 . ? 
Bi1 Gd2 Gd1 99.50(4) . 1_554 ? 
Bi1 Gd2 Gd1 55.201(18) 1_554 1_554 ? 
Bi1 Gd2 Gd1 55.200(18) 7_545 1_554 ? 
Bi1 Gd2 Gd1 99.50(4) 7_546 1_554 ? 
Fe1 Gd2 Gd1 144.88(2) . 1_554 ? 
Gd1 Gd2 Gd1 101.39(2) 2_544 1_554 ? 
Gd1 Gd2 Gd1 150.80(2) 3_665 1_554 ? 
Gd1 Gd2 Gd1 150.80(2) 2_545 1_554 ? 
Gd1 Gd2 Gd1 101.39(2) 3_664 1_554 ? 
Gd1 Gd2 Gd1 70.25(4) . 1_554 ? 
Gd1 Fe1 Gd1 139.995(16) 3_665 2_544 ? 
Gd1 Fe1 Gd1 139.995(16) 3_665 1_454 ? 
Gd1 Fe1 Gd1 72.66(3) 2_544 1_454 ? 
Gd1 Fe1 Gd1 93.67(4) 3_665 3_664 ? 
Gd1 Fe1 Gd1 72.66(3) 2_544 3_664 ? 
Gd1 Fe1 Gd1 72.66(3) 1_454 3_664 ? 
Gd1 Fe1 Gd1 72.66(3) 3_665 1_455 ? 
Gd1 Fe1 Gd1 139.995(16) 2_544 1_455 ? 
Gd1 Fe1 Gd1 93.67(4) 1_454 1_455 ? 
Gd1 Fe1 Gd1 139.995(16) 3_664 1_455 ? 
Gd1 Fe1 Gd1 72.66(3) 3_665 2_545 ? 
Gd1 Fe1 Gd1 93.67(4) 2_544 2_545 ? 
Gd1 Fe1 Gd1 139.995(16) 1_454 2_545 ? 
Gd1 Fe1 Gd1 139.995(16) 3_664 2_545 ? 
Gd1 Fe1 Gd1 72.66(3) 1_455 2_545 ? 
Gd1 Fe1 Gd2 69.998(8) 3_665 . ? 
Gd1 Fe1 Gd2 69.998(8) 2_544 . ? 
Gd1 Fe1 Gd2 133.17(2) 1_454 . ? 
Gd1 Fe1 Gd2 69.998(8) 3_664 . ? 
Gd1 Fe1 Gd2 133.17(2) 1_455 . ? 
Gd1 Fe1 Gd2 69.998(8) 2_545 . ? 
Gd1 Fe1 Gd2 133.17(2) 3_665 3 ? 
Gd1 Fe1 Gd2 69.998(8) 2_544 3 ? 
Gd1 Fe1 Gd2 69.998(8) 1_454 3 ? 
Gd1 Fe1 Gd2 133.17(2) 3_664 3 ? 
Gd1 Fe1 Gd2 69.998(8) 1_455 3 ? 
Gd1 Fe1 Gd2 69.998(8) 2_545 3 ? 
Gd2 Fe1 Gd2 120.0 . 3 ? 
Gd1 Fe1 Gd2 69.998(8) 3_665 2 ? 
Gd1 Fe1 Gd2 133.17(2) 2_544 2 ? 
Gd1 Fe1 Gd2 69.998(8) 1_454 2 ? 
Gd1 Fe1 Gd2 69.998(8) 3_664 2 ? 
Gd1 Fe1 Gd2 69.998(8) 1_455 2 ? 
Gd1 Fe1 Gd2 133.17(2) 2_545 2 ? 
Gd2 Fe1 Gd2 120.0 . 2 ? 
Gd2 Fe1 Gd2 120.0 3 2 ? 
  
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              29.57 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    1.837 
_refine_diff_density_min   -2.059 
_refine_diff_density_rms    0.445 

###

  
data_190K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3486(11) 
_cell_length_b                    8.3486(11) 
_cell_length_c                    4.2342(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      255.58(9) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     190(2) 
_cell_measurement_reflns_used     451 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       30.24 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver  
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.208 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.906 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2078 
_exptl_absorpt_correction_T_max   0.3664 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       190(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2805 
_diffrn_reflns_av_R_equivalents   0.0885 
_diffrn_reflns_av_sigmaI/netI     0.0485 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          29.44 
_reflns_number_total              297 
_reflns_number_gt                 278 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0089P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.03(2) 
_refine_ls_number_reflns          297 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0301 
_refine_ls_R_factor_gt            0.0263 
_refine_ls_wR_factor_ref          0.0460 
_refine_ls_wR_factor_gt           0.0445 
_refine_ls_goodness_of_fit_ref    1.046 
_refine_ls_restrained_S_all       1.046 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.6667 0.3333 0.5000 0.0091(2) Uani 1 6 d S . . 
Gd1 Gd 0.76246(14) 0.0000 0.5000 0.0112(3) Uani 1 4 d S . . 
Gd2 Gd 0.40148(18) 0.0000 0.0000 0.0113(3) Uani 1 4 d S . . 
Fe1 Fe 0.0000 0.0000 0.0000 0.0177(13) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2572(9) . ? 
Bi1 Gd1 3.2572(9) 2_655 ? 
Bi1 Gd1 3.2572(9) 3_665 ? 
Bi1 Gd2 3.3116(6) 2_656 ? 
Bi1 Gd2 3.3116(6) 2_655 ? 
Bi1 Gd2 3.3116(6) . ? 
Bi1 Gd2 3.3116(6) 1_556 ? 
Bi1 Gd2 3.3116(6) 3_666 ? 
Bi1 Gd2 3.3116(6) 3_665 ? 
Gd1 Fe1 2.9009(9) 1_656 ? 
Gd1 Fe1 2.9009(9) 1_655 ? 
Gd1 Bi1 3.2572(9) 7_546 ? 
Gd1 Gd1 3.435(2) 3_765 ? 
Gd1 Gd1 3.435(2) 2_645 ? 
Gd1 Gd2 3.6059(11) 2_656 ? 
Gd1 Gd2 3.6059(11) 3_655 ? 
Gd1 Gd2 3.6059(11) 2_655 ? 
Gd1 Gd2 3.6059(11) 3_656 ? 
Gd1 Gd2 3.6829(16) 1_556 ? 
Gd1 Gd2 3.6830(16) . ? 
Gd2 Bi1 3.3116(6) 1_554 ? 
Gd2 Bi1 3.3117(6) 7_545 ? 
Gd2 Bi1 3.3117(6) 7_546 ? 
Gd2 Fe1 3.3518(15) . ? 
Gd2 Gd1 3.6059(11) 2_544 ? 
Gd2 Gd1 3.6059(11) 3_665 ? 
Gd2 Gd1 3.6059(11) 2_545 ? 
Gd2 Gd1 3.6059(11) 3_664 ? 
Gd2 Gd1 3.6830(16) 1_554 ? 
Fe1 Gd1 2.9009(9) 3_665 ? 
Fe1 Gd1 2.9009(9) 2_544 ? 
Fe1 Gd1 2.9009(9) 1_454 ? 
Fe1 Gd1 2.9009(9) 3_664 ? 
Fe1 Gd1 2.9009(9) 1_455 ? 
Fe1 Gd1 2.9009(9) 2_545 ? 
Fe1 Gd2 3.3518(15) 3 ? 
Fe1 Gd2 3.3518(15) 2 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 . 2_655 ? 
Gd1 Bi1 Gd1 120.0 . 3_665 ? 
Gd1 Bi1 Gd1 120.0 2_655 3_665 ? 
Gd1 Bi1 Gd2 66.58(3) . 2_656 ? 
Gd1 Bi1 Gd2 68.20(2) 2_655 2_656 ? 
Gd1 Bi1 Gd2 140.248(10) 3_665 2_656 ? 
Gd1 Bi1 Gd2 66.58(3) . 2_655 ? 
Gd1 Bi1 Gd2 68.20(2) 2_655 2_655 ? 
Gd1 Bi1 Gd2 140.248(10) 3_665 2_655 ? 
Gd2 Bi1 Gd2 79.48(2) 2_656 2_655 ? 
Gd1 Bi1 Gd2 68.20(2) . . ? 
Gd1 Bi1 Gd2 140.248(10) 2_655 . ? 
Gd1 Bi1 Gd2 66.58(3) 3_665 . ? 
Gd2 Bi1 Gd2 134.777(7) 2_656 . ? 
Gd2 Bi1 Gd2 83.509(15) 2_655 . ? 
Gd1 Bi1 Gd2 68.20(2) . 1_556 ? 
Gd1 Bi1 Gd2 140.248(10) 2_655 1_556 ? 
Gd1 Bi1 Gd2 66.58(3) 3_665 1_556 ? 
Gd2 Bi1 Gd2 83.509(16) 2_656 1_556 ? 
Gd2 Bi1 Gd2 134.777(7) 2_655 1_556 ? 
Gd2 Bi1 Gd2 79.48(2) . 1_556 ? 
Gd1 Bi1 Gd2 140.248(10) . 3_666 ? 
Gd1 Bi1 Gd2 66.58(3) 2_655 3_666 ? 
Gd1 Bi1 Gd2 68.20(2) 3_665 3_666 ? 
Gd2 Bi1 Gd2 83.509(15) 2_656 3_666 ? 
Gd2 Bi1 Gd2 134.777(7) 2_655 3_666 ? 
Gd2 Bi1 Gd2 134.777(7) . 3_666 ? 
Gd2 Bi1 Gd2 83.509(16) 1_556 3_666 ? 
Gd1 Bi1 Gd2 140.248(10) . 3_665 ? 
Gd1 Bi1 Gd2 66.58(3) 2_655 3_665 ? 
Gd1 Bi1 Gd2 68.20(2) 3_665 3_665 ? 
Gd2 Bi1 Gd2 134.777(7) 2_656 3_665 ? 
Gd2 Bi1 Gd2 83.509(15) 2_655 3_665 ? 
Gd2 Bi1 Gd2 83.509(15) . 3_665 ? 
Gd2 Bi1 Gd2 134.777(7) 1_556 3_665 ? 
Gd2 Bi1 Gd2 79.48(2) 3_666 3_665 ? 
Fe1 Gd1 Fe1 93.74(4) 1_656 1_655 ? 
Fe1 Gd1 Bi1 117.380(5) 1_656 7_546 ? 
Fe1 Gd1 Bi1 117.380(5) 1_655 7_546 ? 
Fe1 Gd1 Bi1 117.380(5) 1_656 . ? 
Fe1 Gd1 Bi1 117.380(5) 1_655 . ? 
Bi1 Gd1 Bi1 95.45(3) 7_546 . ? 
Fe1 Gd1 Gd1 53.697(15) 1_656 3_765 ? 
Fe1 Gd1 Gd1 53.697(15) 1_655 3_765 ? 
Bi1 Gd1 Gd1 162.275(15) 7_546 3_765 ? 
Bi1 Gd1 Gd1 102.276(15) . 3_765 ? 
Fe1 Gd1 Gd1 53.697(15) 1_656 2_645 ? 
Fe1 Gd1 Gd1 53.697(15) 1_655 2_645 ? 
Bi1 Gd1 Gd1 102.276(15) 7_546 2_645 ? 
Bi1 Gd1 Gd1 162.276(15) . 2_645 ? 
Gd1 Gd1 Gd1 60.0 3_765 2_645 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 2_656 ? 
Fe1 Gd1 Gd2 111.73(2) 1_655 2_656 ? 
Bi1 Gd1 Gd2 130.76(3) 7_546 2_656 ? 
Bi1 Gd1 Gd2 57.432(18) . 2_656 ? 
Gd1 Gd1 Gd2 61.556(19) 3_765 2_656 ? 
Gd1 Gd1 Gd2 109.19(2) 2_645 2_656 ? 
Fe1 Gd1 Gd2 111.73(2) 1_656 3_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 3_655 ? 
Bi1 Gd1 Gd2 57.431(18) 7_546 3_655 ? 
Bi1 Gd1 Gd2 130.76(3) . 3_655 ? 
Gd1 Gd1 Gd2 109.19(2) 3_765 3_655 ? 
Gd1 Gd1 Gd2 61.56(2) 2_645 3_655 ? 
Gd2 Gd1 Gd2 170.22(4) 2_656 3_655 ? 
Fe1 Gd1 Gd2 111.73(3) 1_656 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 2_655 ? 
Bi1 Gd1 Gd2 130.76(3) 7_546 2_655 ? 
Bi1 Gd1 Gd2 57.431(18) . 2_655 ? 
Gd1 Gd1 Gd2 61.56(2) 3_765 2_655 ? 
Gd1 Gd1 Gd2 109.19(2) 2_645 2_655 ? 
Gd2 Gd1 Gd2 71.91(3) 2_656 2_655 ? 
Gd2 Gd1 Gd2 107.22(3) 3_655 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 3_656 ? 
Fe1 Gd1 Gd2 111.73(2) 1_655 3_656 ? 
Bi1 Gd1 Gd2 57.431(18) 7_546 3_656 ? 
Bi1 Gd1 Gd2 130.76(3) . 3_656 ? 
Gd1 Gd1 Gd2 109.19(2) 3_765 3_656 ? 
Gd1 Gd1 Gd2 61.56(2) 2_645 3_656 ? 
Gd2 Gd1 Gd2 107.22(3) 2_656 3_656 ? 
Gd2 Gd1 Gd2 71.91(3) 3_655 3_656 ? 
Gd2 Gd1 Gd2 170.22(4) 2_655 3_656 ? 
Fe1 Gd1 Gd2 98.04(2) 1_656 1_556 ? 
Fe1 Gd1 Gd2 168.22(3) 1_655 1_556 ? 
Bi1 Gd1 Gd2 56.602(17) 7_546 1_556 ? 
Bi1 Gd1 Gd2 56.602(18) . 1_556 ? 
Gd1 Gd1 Gd2 135.124(13) 3_765 1_556 ? 
Gd1 Gd1 Gd2 135.124(13) 2_645 1_556 ? 
Gd2 Gd1 Gd2 74.468(19) 2_656 1_556 ? 
Gd2 Gd1 Gd2 114.03(2) 3_655 1_556 ? 
Gd2 Gd1 Gd2 114.03(2) 2_655 1_556 ? 
Gd2 Gd1 Gd2 74.468(19) 3_656 1_556 ? 
Fe1 Gd1 Gd2 168.22(3) 1_656 . ? 
Fe1 Gd1 Gd2 98.04(2) 1_655 . ? 
Bi1 Gd1 Gd2 56.602(18) 7_546 . ? 
Bi1 Gd1 Gd2 56.602(18) . . ? 
Gd1 Gd1 Gd2 135.125(13) 3_765 . ? 
Gd1 Gd1 Gd2 135.125(13) 2_645 . ? 
Gd2 Gd1 Gd2 114.03(2) 2_656 . ? 
Gd2 Gd1 Gd2 74.468(19) 3_655 . ? 
Gd2 Gd1 Gd2 74.468(19) 2_655 . ? 
Gd2 Gd1 Gd2 114.03(2) 3_656 . ? 
Gd2 Gd1 Gd2 70.18(4) 1_556 . ? 
Bi1 Gd2 Bi1 79.48(2) . 1_554 ? 
Bi1 Gd2 Bi1 151.24(5) . 7_545 ? 
Bi1 Gd2 Bi1 93.40(2) 1_554 7_545 ? 
Bi1 Gd2 Bi1 93.40(2) . 7_546 ? 
Bi1 Gd2 Bi1 151.24(5) 1_554 7_546 ? 
Bi1 Gd2 Bi1 79.48(2) 7_545 7_546 ? 
Bi1 Gd2 Fe1 104.38(2) . . ? 
Bi1 Gd2 Fe1 104.38(2) 1_554 . ? 
Bi1 Gd2 Fe1 104.38(2) 7_545 . ? 
Bi1 Gd2 Fe1 104.38(2) 7_546 . ? 
Bi1 Gd2 Gd1 152.19(4) . 2_544 ? 
Bi1 Gd2 Gd1 97.69(2) 1_554 2_544 ? 
Bi1 Gd2 Gd1 55.987(19) 7_545 2_544 ? 
Bi1 Gd2 Gd1 101.03(2) 7_546 2_544 ? 
Fe1 Gd2 Gd1 49.11(2) . 2_544 ? 
Bi1 Gd2 Gd1 55.986(19) . 3_665 ? 
Bi1 Gd2 Gd1 101.03(2) 1_554 3_665 ? 
Bi1 Gd2 Gd1 152.19(4) 7_545 3_665 ? 
Bi1 Gd2 Gd1 97.69(2) 7_546 3_665 ? 
Fe1 Gd2 Gd1 49.11(2) . 3_665 ? 
Gd1 Gd2 Gd1 98.23(5) 2_544 3_665 ? 
Bi1 Gd2 Gd1 97.69(2) . 2_545 ? 
Bi1 Gd2 Gd1 152.19(4) 1_554 2_545 ? 
Bi1 Gd2 Gd1 101.03(2) 7_545 2_545 ? 
Bi1 Gd2 Gd1 55.987(19) 7_546 2_545 ? 
Fe1 Gd2 Gd1 49.11(2) . 2_545 ? 
Gd1 Gd2 Gd1 71.91(3) 2_544 2_545 ? 
Gd1 Gd2 Gd1 56.89(4) 3_665 2_545 ? 
Bi1 Gd2 Gd1 101.03(2) . 3_664 ? 
Bi1 Gd2 Gd1 55.985(19) 1_554 3_664 ? 
Bi1 Gd2 Gd1 97.69(2) 7_545 3_664 ? 
Bi1 Gd2 Gd1 152.19(4) 7_546 3_664 ? 
Fe1 Gd2 Gd1 49.11(2) . 3_664 ? 
Gd1 Gd2 Gd1 56.89(4) 2_544 3_664 ? 
Gd1 Gd2 Gd1 71.91(3) 3_665 3_664 ? 
Gd1 Gd2 Gd1 98.23(5) 2_545 3_664 ? 
Bi1 Gd2 Gd1 55.199(17) . . ? 
Bi1 Gd2 Gd1 99.45(3) 1_554 . ? 
Bi1 Gd2 Gd1 99.45(3) 7_545 . ? 
Bi1 Gd2 Gd1 55.199(17) 7_546 . ? 
Fe1 Gd2 Gd1 144.912(19) . . ? 
Gd1 Gd2 Gd1 150.82(2) 2_544 . ? 
Gd1 Gd2 Gd1 101.43(2) 3_665 . ? 
Gd1 Gd2 Gd1 101.43(2) 2_545 . ? 
Gd1 Gd2 Gd1 150.82(2) 3_664 . ? 
Bi1 Gd2 Gd1 99.45(3) . 1_554 ? 
Bi1 Gd2 Gd1 55.200(17) 1_554 1_554 ? 
Bi1 Gd2 Gd1 55.199(17) 7_545 1_554 ? 
Bi1 Gd2 Gd1 99.45(3) 7_546 1_554 ? 
Fe1 Gd2 Gd1 144.912(19) . 1_554 ? 
Gd1 Gd2 Gd1 101.43(2) 2_544 1_554 ? 
Gd1 Gd2 Gd1 150.82(2) 3_665 1_554 ? 
Gd1 Gd2 Gd1 150.82(2) 2_545 1_554 ? 
Gd1 Gd2 Gd1 101.43(2) 3_664 1_554 ? 
Gd1 Gd2 Gd1 70.18(4) . 1_554 ? 
Gd1 Fe1 Gd1 140.024(15) 3_665 2_544 ? 
Gd1 Fe1 Gd1 140.024(15) 3_665 1_454 ? 
Gd1 Fe1 Gd1 72.61(3) 2_544 1_454 ? 
Gd1 Fe1 Gd1 93.74(4) 3_665 3_664 ? 
Gd1 Fe1 Gd1 72.61(3) 2_544 3_664 ? 
Gd1 Fe1 Gd1 72.61(3) 1_454 3_664 ? 
Gd1 Fe1 Gd1 72.61(3) 3_665 1_455 ? 
Gd1 Fe1 Gd1 140.024(15) 2_544 1_455 ? 
Gd1 Fe1 Gd1 93.74(4) 1_454 1_455 ? 
Gd1 Fe1 Gd1 140.024(15) 3_664 1_455 ? 
Gd1 Fe1 Gd1 72.61(3) 3_665 2_545 ? 
Gd1 Fe1 Gd1 93.74(4) 2_544 2_545 ? 
Gd1 Fe1 Gd1 140.024(15) 1_454 2_545 ? 
Gd1 Fe1 Gd1 140.024(15) 3_664 2_545 ? 
Gd1 Fe1 Gd1 72.61(3) 1_455 2_545 ? 
Gd1 Fe1 Gd2 70.012(7) 3_665 . ? 
Gd1 Fe1 Gd2 70.012(8) 2_544 . ? 
Gd1 Fe1 Gd2 133.129(19) 1_454 . ? 
Gd1 Fe1 Gd2 70.012(7) 3_664 . ? 
Gd1 Fe1 Gd2 133.129(19) 1_455 . ? 
Gd1 Fe1 Gd2 70.012(7) 2_545 . ? 
Gd1 Fe1 Gd2 133.129(19) 3_665 3 ? 
Gd1 Fe1 Gd2 70.012(7) 2_544 3 ? 
Gd1 Fe1 Gd2 70.012(7) 1_454 3 ? 
Gd1 Fe1 Gd2 133.129(19) 3_664 3 ? 
Gd1 Fe1 Gd2 70.012(7) 1_455 3 ? 
Gd1 Fe1 Gd2 70.012(7) 2_545 3 ? 
Gd2 Fe1 Gd2 120.0 . 3 ? 
Gd1 Fe1 Gd2 70.012(7) 3_665 2 ? 
Gd1 Fe1 Gd2 133.129(19) 2_544 2 ? 
Gd1 Fe1 Gd2 70.012(8) 1_454 2 ? 
Gd1 Fe1 Gd2 70.012(7) 3_664 2 ? 
Gd1 Fe1 Gd2 70.012(7) 1_455 2 ? 
Gd1 Fe1 Gd2 133.129(19) 2_545 2 ? 
Gd2 Fe1 Gd2 120.0 . 2 ? 
Gd2 Fe1 Gd2 120.0 3 2 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.44 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.749 
_refine_diff_density_min   -1.286 
_refine_diff_density_rms    0.393 

###

  
data_210K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3609(8) 
_cell_length_b                    8.3609(8) 
_cell_length_c                    4.2387(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      256.61(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     210(2) 
_cell_measurement_reflns_used     328 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       30.23 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.172 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.610 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2087 
_exptl_absorpt_correction_T_max   0.3676 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       210(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1903 
_diffrn_reflns_av_R_equivalents   0.0766 
_diffrn_reflns_av_sigmaI/netI     0.0550 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          29.55 
_reflns_number_total              298 
_reflns_number_gt                 283 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00(2) 
_refine_ls_number_reflns          298 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0294 
_refine_ls_R_factor_gt            0.0260 
_refine_ls_wR_factor_ref          0.0436 
_refine_ls_wR_factor_gt           0.0427 
_refine_ls_goodness_of_fit_ref    0.909 
_refine_ls_restrained_S_all       0.909 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.3333 0.6667 0.5000 0.0112(2) Uani 1 6 d S . . 
Gd1 Gd 0.23775(14) 1.0000 0.5000 0.0138(2) Uani 1 4 d S . . 
Gd2 Gd 0.59844(17) 1.0000 1.0000 0.0132(3) Uani 1 4 d S . . 
Fe1 Fe 1.0000 1.0000 1.0000 0.0167(12) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2608(8) 2_665 ? 
Bi1 Gd1 3.2608(8) . ? 
Bi1 Gd1 3.2609(8) 3_565 ? 
Bi1 Gd2 3.3158(5) 2_664 ? 
Bi1 Gd2 3.3158(5) 2_665 ? 
Bi1 Gd2 3.3158(5) . ? 
Bi1 Gd2 3.3158(5) 3_564 ? 
Bi1 Gd2 3.3158(5) 3_565 ? 
Bi1 Gd2 3.3158(5) 1_554 ? 
Gd1 Fe1 2.9057(9) 1_454 ? 
Gd1 Fe1 2.9057(9) 1_455 ? 
Gd1 Bi1 3.2608(8) 7_566 ? 
Gd1 Gd1 3.443(2) 3_465 ? 
Gd1 Gd1 3.443(2) 2_675 ? 
Gd1 Gd2 3.6113(10) 3_575 ? 
Gd1 Gd2 3.6113(10) 3_574 ? 
Gd1 Gd2 3.6113(10) 2_664 ? 
Gd1 Gd2 3.6113(10) 2_665 ? 
Gd1 Gd2 3.6859(15) 1_554 ? 
Gd1 Gd2 3.6859(15) . ? 
Gd2 Bi1 3.3158(5) 7_567 ? 
Gd2 Bi1 3.3158(5) 7_566 ? 
Gd2 Bi1 3.3158(5) 1_556 ? 
Gd2 Fe1 3.3574(14) . ? 
Gd2 Gd1 3.6113(10) 2_776 ? 
Gd2 Gd1 3.6113(10) 2_775 ? 
Gd2 Gd1 3.6113(10) 3_565 ? 
Gd2 Gd1 3.6113(10) 3_566 ? 
Gd2 Gd1 3.6859(15) 1_556 ? 
Fe1 Gd1 2.9057(9) 1_656 ? 
Fe1 Gd1 2.9057(9) 1_655 ? 
Fe1 Gd1 2.9057(9) 3_565 ? 
Fe1 Gd1 2.9057(9) 3_566 ? 
Fe1 Gd1 2.9057(9) 2_776 ? 
Fe1 Gd1 2.9057(9) 2_775 ? 
Fe1 Gd2 3.3574(14) 3_675 ? 
Fe1 Gd2 3.3574(14) 2_765 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 2_665 . ? 
Gd1 Bi1 Gd1 120.0 2_665 3_565 ? 
Gd1 Bi1 Gd1 120.0 . 3_565 ? 
Gd1 Bi1 Gd2 68.17(2) 2_665 2_664 ? 
Gd1 Bi1 Gd2 66.61(3) . 2_664 ? 
Gd1 Bi1 Gd2 140.258(7) 3_565 2_664 ? 
Gd1 Bi1 Gd2 68.17(2) 2_665 2_665 ? 
Gd1 Bi1 Gd2 66.61(3) . 2_665 ? 
Gd1 Bi1 Gd2 140.258(7) 3_565 2_665 ? 
Gd2 Bi1 Gd2 79.460(16) 2_664 2_665 ? 
Gd1 Bi1 Gd2 140.258(7) 2_665 . ? 
Gd1 Bi1 Gd2 68.17(2) . . ? 
Gd1 Bi1 Gd2 66.61(3) 3_565 . ? 
Gd2 Bi1 Gd2 134.771(6) 2_664 . ? 
Gd2 Bi1 Gd2 83.523(11) 2_665 . ? 
Gd1 Bi1 Gd2 66.61(3) 2_665 3_564 ? 
Gd1 Bi1 Gd2 140.258(8) . 3_564 ? 
Gd1 Bi1 Gd2 68.17(2) 3_565 3_564 ? 
Gd2 Bi1 Gd2 83.522(11) 2_664 3_564 ? 
Gd2 Bi1 Gd2 134.770(6) 2_665 3_564 ? 
Gd2 Bi1 Gd2 134.771(5) . 3_564 ? 
Gd1 Bi1 Gd2 66.61(3) 2_665 3_565 ? 
Gd1 Bi1 Gd2 140.258(8) . 3_565 ? 
Gd1 Bi1 Gd2 68.17(2) 3_565 3_565 ? 
Gd2 Bi1 Gd2 134.770(6) 2_664 3_565 ? 
Gd2 Bi1 Gd2 83.522(11) 2_665 3_565 ? 
Gd2 Bi1 Gd2 83.523(11) . 3_565 ? 
Gd2 Bi1 Gd2 79.460(16) 3_564 3_565 ? 
Gd1 Bi1 Gd2 140.258(7) 2_665 1_554 ? 
Gd1 Bi1 Gd2 68.17(2) . 1_554 ? 
Gd1 Bi1 Gd2 66.61(3) 3_565 1_554 ? 
Gd2 Bi1 Gd2 83.522(11) 2_664 1_554 ? 
Gd2 Bi1 Gd2 134.770(6) 2_665 1_554 ? 
Gd2 Bi1 Gd2 79.460(16) . 1_554 ? 
Gd2 Bi1 Gd2 83.523(11) 3_564 1_554 ? 
Gd2 Bi1 Gd2 134.771(5) 3_565 1_554 ? 
Fe1 Gd1 Fe1 93.67(4) 1_454 1_455 ? 
Fe1 Gd1 Bi1 117.387(3) 1_454 7_566 ? 
Fe1 Gd1 Bi1 117.387(4) 1_455 7_566 ? 
Fe1 Gd1 Bi1 117.388(3) 1_454 . ? 
Fe1 Gd1 Bi1 117.388(4) 1_455 . ? 
Bi1 Gd1 Bi1 95.49(3) 7_566 . ? 
Fe1 Gd1 Gd1 53.669(14) 1_454 3_465 ? 
Fe1 Gd1 Gd1 53.669(14) 1_455 3_465 ? 
Bi1 Gd1 Gd1 162.255(15) 7_566 3_465 ? 
Bi1 Gd1 Gd1 102.253(15) . 3_465 ? 
Fe1 Gd1 Gd1 53.669(14) 1_454 2_675 ? 
Fe1 Gd1 Gd1 53.669(14) 1_455 2_675 ? 
Bi1 Gd1 Gd1 102.254(15) 7_566 2_675 ? 
Bi1 Gd1 Gd1 162.254(15) . 2_675 ? 
Gd1 Gd1 Gd1 60.0 3_465 2_675 ? 
Fe1 Gd1 Gd2 111.68(2) 1_454 3_575 ? 
Fe1 Gd1 Gd2 60.882(19) 1_455 3_575 ? 
Bi1 Gd1 Gd2 57.426(17) 7_566 3_575 ? 
Bi1 Gd1 Gd2 130.81(3) . 3_575 ? 
Gd1 Gd1 Gd2 109.18(2) 3_465 3_575 ? 
Gd1 Gd1 Gd2 61.530(19) 2_675 3_575 ? 
Fe1 Gd1 Gd2 60.882(19) 1_454 3_574 ? 
Fe1 Gd1 Gd2 111.68(2) 1_455 3_574 ? 
Bi1 Gd1 Gd2 57.426(17) 7_566 3_574 ? 
Bi1 Gd1 Gd2 130.81(3) . 3_574 ? 
Gd1 Gd1 Gd2 109.17(2) 3_465 3_574 ? 
Gd1 Gd1 Gd2 61.530(19) 2_675 3_574 ? 
Gd2 Gd1 Gd2 71.87(2) 3_575 3_574 ? 
Fe1 Gd1 Gd2 60.883(19) 1_454 2_664 ? 
Fe1 Gd1 Gd2 111.69(2) 1_455 2_664 ? 
Bi1 Gd1 Gd2 130.81(3) 7_566 2_664 ? 
Bi1 Gd1 Gd2 57.425(17) . 2_664 ? 
Gd1 Gd1 Gd2 61.530(19) 3_465 2_664 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_664 ? 
Gd2 Gd1 Gd2 170.18(4) 3_575 2_664 ? 
Gd2 Gd1 Gd2 107.25(3) 3_574 2_664 ? 
Fe1 Gd1 Gd2 111.69(2) 1_454 2_665 ? 
Fe1 Gd1 Gd2 60.883(19) 1_455 2_665 ? 
Bi1 Gd1 Gd2 130.81(3) 7_566 2_665 ? 
Bi1 Gd1 Gd2 57.425(17) . 2_665 ? 
Gd1 Gd1 Gd2 61.530(19) 3_465 2_665 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_665 ? 
Gd2 Gd1 Gd2 107.25(3) 3_575 2_665 ? 
Gd2 Gd1 Gd2 170.18(4) 3_574 2_665 ? 
Gd2 Gd1 Gd2 71.87(2) 2_664 2_665 ? 
Fe1 Gd1 Gd2 98.067(18) 1_454 1_554 ? 
Fe1 Gd1 Gd2 168.26(3) 1_455 1_554 ? 
Bi1 Gd1 Gd2 56.623(17) 7_566 1_554 ? 
Bi1 Gd1 Gd2 56.623(17) . 1_554 ? 
Gd1 Gd1 Gd2 135.117(12) 3_465 1_554 ? 
Gd1 Gd1 Gd2 135.117(12) 2_675 1_554 ? 
Gd2 Gd1 Gd2 114.05(2) 3_575 1_554 ? 
Gd2 Gd1 Gd2 74.489(17) 3_574 1_554 ? 
Gd2 Gd1 Gd2 74.489(17) 2_664 1_554 ? 
Gd2 Gd1 Gd2 114.05(2) 2_665 1_554 ? 
Fe1 Gd1 Gd2 168.26(3) 1_454 . ? 
Fe1 Gd1 Gd2 98.067(18) 1_455 . ? 
Bi1 Gd1 Gd2 56.623(17) 7_566 . ? 
Bi1 Gd1 Gd2 56.623(17) . . ? 
Gd1 Gd1 Gd2 135.117(12) 3_465 . ? 
Gd1 Gd1 Gd2 135.117(12) 2_675 . ? 
Gd2 Gd1 Gd2 74.490(17) 3_575 . ? 
Gd2 Gd1 Gd2 114.05(2) 3_574 . ? 
Gd2 Gd1 Gd2 114.05(2) 2_664 . ? 
Gd2 Gd1 Gd2 74.489(17) 2_665 . ? 
Gd2 Gd1 Gd2 70.20(3) 1_554 . ? 
Bi1 Gd2 Bi1 79.460(15) 7_567 7_566 ? 
Bi1 Gd2 Bi1 151.26(5) 7_567 . ? 
Bi1 Gd2 Bi1 93.422(16) 7_566 . ? 
Bi1 Gd2 Bi1 93.422(16) 7_567 1_556 ? 
Bi1 Gd2 Bi1 151.26(5) 7_566 1_556 ? 
Bi1 Gd2 Bi1 79.460(16) . 1_556 ? 
Bi1 Gd2 Fe1 104.37(2) 7_567 . ? 
Bi1 Gd2 Fe1 104.37(2) 7_566 . ? 
Bi1 Gd2 Fe1 104.37(2) . . ? 
Bi1 Gd2 Fe1 104.37(2) 1_556 . ? 
Bi1 Gd2 Gd1 55.969(18) 7_567 2_776 ? 
Bi1 Gd2 Gd1 100.99(2) 7_566 2_776 ? 
Bi1 Gd2 Gd1 152.20(4) . 2_776 ? 
Bi1 Gd2 Gd1 97.721(18) 1_556 2_776 ? 
Fe1 Gd2 Gd1 49.12(2) . 2_776 ? 
Bi1 Gd2 Gd1 100.99(2) 7_567 2_775 ? 
Bi1 Gd2 Gd1 55.969(18) 7_566 2_775 ? 
Bi1 Gd2 Gd1 97.720(18) . 2_775 ? 
Bi1 Gd2 Gd1 152.20(4) 1_556 2_775 ? 
Fe1 Gd2 Gd1 49.12(2) . 2_775 ? 
Gd1 Gd2 Gd1 71.87(2) 2_776 2_775 ? 
Bi1 Gd2 Gd1 152.20(4) 7_567 3_565 ? 
Bi1 Gd2 Gd1 97.720(18) 7_566 3_565 ? 
Bi1 Gd2 Gd1 55.969(18) . 3_565 ? 
Bi1 Gd2 Gd1 100.99(2) 1_556 3_565 ? 
Fe1 Gd2 Gd1 49.12(2) . 3_565 ? 
Gd1 Gd2 Gd1 98.24(4) 2_776 3_565 ? 
Gd1 Gd2 Gd1 56.94(4) 2_775 3_565 ? 
Bi1 Gd2 Gd1 97.720(18) 7_567 3_566 ? 
Bi1 Gd2 Gd1 152.20(4) 7_566 3_566 ? 
Bi1 Gd2 Gd1 100.99(2) . 3_566 ? 
Bi1 Gd2 Gd1 55.969(18) 1_556 3_566 ? 
Fe1 Gd2 Gd1 49.12(2) . 3_566 ? 
Gd1 Gd2 Gd1 56.94(4) 2_776 3_566 ? 
Gd1 Gd2 Gd1 98.24(4) 2_775 3_566 ? 
Gd1 Gd2 Gd1 71.87(2) 3_565 3_566 ? 
Bi1 Gd2 Gd1 99.46(3) 7_567 . ? 
Bi1 Gd2 Gd1 55.208(16) 7_566 . ? 
Bi1 Gd2 Gd1 55.208(15) . . ? 
Bi1 Gd2 Gd1 99.46(3) 1_556 . ? 
Fe1 Gd2 Gd1 144.901(17) . . ? 
Gd1 Gd2 Gd1 150.80(2) 2_776 . ? 
Gd1 Gd2 Gd1 101.42(2) 2_775 . ? 
Gd1 Gd2 Gd1 101.42(2) 3_565 . ? 
Gd1 Gd2 Gd1 150.80(2) 3_566 . ? 
Bi1 Gd2 Gd1 55.208(16) 7_567 1_556 ? 
Bi1 Gd2 Gd1 99.46(3) 7_566 1_556 ? 
Bi1 Gd2 Gd1 99.46(3) . 1_556 ? 
Bi1 Gd2 Gd1 55.208(15) 1_556 1_556 ? 
Fe1 Gd2 Gd1 144.901(17) . 1_556 ? 
Gd1 Gd2 Gd1 101.42(2) 2_776 1_556 ? 
Gd1 Gd2 Gd1 150.80(2) 2_775 1_556 ? 
Gd1 Gd2 Gd1 150.80(2) 3_565 1_556 ? 
Gd1 Gd2 Gd1 101.42(2) 3_566 1_556 ? 
Gd1 Gd2 Gd1 70.20(3) . 1_556 ? 
Gd1 Fe1 Gd1 93.67(4) 1_656 1_655 ? 
Gd1 Fe1 Gd1 139.995(14) 1_656 3_565 ? 
Gd1 Fe1 Gd1 72.66(3) 1_655 3_565 ? 
Gd1 Fe1 Gd1 72.66(3) 1_656 3_566 ? 
Gd1 Fe1 Gd1 139.995(14) 1_655 3_566 ? 
Gd1 Fe1 Gd1 93.67(4) 3_565 3_566 ? 
Gd1 Fe1 Gd1 72.66(3) 1_656 2_776 ? 
Gd1 Fe1 Gd1 139.995(14) 1_655 2_776 ? 
Gd1 Fe1 Gd1 139.997(14) 3_565 2_776 ? 
Gd1 Fe1 Gd1 72.66(3) 3_566 2_776 ? 
Gd1 Fe1 Gd1 139.995(14) 1_656 2_775 ? 
Gd1 Fe1 Gd1 72.66(3) 1_655 2_775 ? 
Gd1 Fe1 Gd1 72.66(3) 3_565 2_775 ? 
Gd1 Fe1 Gd1 139.997(14) 3_566 2_775 ? 
Gd1 Fe1 Gd1 93.67(4) 2_776 2_775 ? 
Gd1 Fe1 Gd2 69.998(7) 1_656 3_675 ? 
Gd1 Fe1 Gd2 69.998(7) 1_655 3_675 ? 
Gd1 Fe1 Gd2 133.165(18) 3_565 3_675 ? 
Gd1 Fe1 Gd2 133.165(18) 3_566 3_675 ? 
Gd1 Fe1 Gd2 69.998(7) 2_776 3_675 ? 
Gd1 Fe1 Gd2 69.998(7) 2_775 3_675 ? 
Gd1 Fe1 Gd2 133.165(18) 1_656 . ? 
Gd1 Fe1 Gd2 133.165(18) 1_655 . ? 
Gd1 Fe1 Gd2 69.999(7) 3_565 . ? 
Gd1 Fe1 Gd2 69.999(7) 3_566 . ? 
Gd1 Fe1 Gd2 69.998(7) 2_776 . ? 
Gd1 Fe1 Gd2 69.998(7) 2_775 . ? 
Gd2 Fe1 Gd2 120.0 3_675 . ? 
Gd1 Fe1 Gd2 69.998(7) 1_656 2_765 ? 
Gd1 Fe1 Gd2 69.998(7) 1_655 2_765 ? 
Gd1 Fe1 Gd2 69.997(7) 3_565 2_765 ? 
Gd1 Fe1 Gd2 69.997(7) 3_566 2_765 ? 
Gd1 Fe1 Gd2 133.165(18) 2_776 2_765 ? 
Gd1 Fe1 Gd2 133.165(18) 2_775 2_765 ? 
Gd2 Fe1 Gd2 120.0 3_675 2_765 ? 
Gd2 Fe1 Gd2 120.0 . 2_765 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.55 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.357 
_refine_diff_density_min   -1.596 
_refine_diff_density_rms    0.295 


###
  
data_230K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3512(7) 
_cell_length_b                    8.3512(7) 
_cell_length_c                    4.2343(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      255.75(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     230(2) 
_cell_measurement_reflns_used     366 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       25.05 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.202 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.858 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2079 
_exptl_absorpt_correction_T_max   0.3666 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       230(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2841 
_diffrn_reflns_av_R_equivalents   0.0827 
_diffrn_reflns_av_sigmaI/netI     0.0485 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          29.43 
_reflns_number_total              297 
_reflns_number_gt                 277 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0079P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.022(18) 
_refine_ls_number_reflns          297 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0282 
_refine_ls_R_factor_gt            0.0249 
_refine_ls_wR_factor_ref          0.0378 
_refine_ls_wR_factor_gt           0.0371 
_refine_ls_goodness_of_fit_ref    0.990 
_refine_ls_restrained_S_all       0.990 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.3333 0.6667 0.5000 0.0120(2) Uani 1 6 d S . . 
Gd1 Gd 0.23738(12) 1.0000 0.5000 0.0138(2) Uani 1 4 d S . . 
Gd2 Gd 0.59884(15) 1.0000 1.0000 0.0138(2) Uani 1 4 d S . . 
Fe1 Fe 1.0000 1.0000 1.0000 0.0209(12) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2591(7) . ? 
Bi1 Gd1 3.2592(7) 3_565 ? 
Bi1 Gd1 3.2592(8) 2_665 ? 
Bi1 Gd2 3.3129(4) . ? 
Bi1 Gd2 3.3129(4) 3_564 ? 
Bi1 Gd2 3.3129(4) 3_565 ? 
Bi1 Gd2 3.3129(4) 1_554 ? 
Bi1 Gd2 3.3130(4) 2_664 ? 
Bi1 Gd2 3.3130(4) 2_665 ? 
Gd1 Fe1 2.9004(8) 1_454 ? 
Gd1 Fe1 2.9004(8) 1_455 ? 
Gd1 Bi1 3.2591(7) 7_566 ? 
Gd1 Gd1 3.4336(18) 3_465 ? 
Gd1 Gd1 3.4336(18) 2_675 ? 
Gd1 Gd2 3.6048(9) 3_575 ? 
Gd1 Gd2 3.6048(9) 3_574 ? 
Gd1 Gd2 3.6048(9) 2_664 ? 
Gd1 Gd2 3.6048(9) 2_665 ? 
Gd1 Gd2 3.6871(14) 1_554 ? 
Gd1 Gd2 3.6871(14) . ? 
Gd2 Bi1 3.3129(4) 7_567 ? 
Gd2 Bi1 3.3129(4) 7_566 ? 
Gd2 Bi1 3.3129(4) 1_556 ? 
Gd2 Fe1 3.3502(13) . ? 
Gd2 Gd1 3.6048(9) 2_776 ? 
Gd2 Gd1 3.6048(9) 2_775 ? 
Gd2 Gd1 3.6048(9) 3_565 ? 
Gd2 Gd1 3.6048(9) 3_566 ? 
Gd2 Gd1 3.6871(14) 1_556 ? 
Fe1 Gd1 2.9004(8) 1_656 ? 
Fe1 Gd1 2.9004(8) 1_655 ? 
Fe1 Gd1 2.9004(8) 3_565 ? 
Fe1 Gd1 2.9004(8) 3_566 ? 
Fe1 Gd1 2.9004(8) 2_776 ? 
Fe1 Gd1 2.9004(8) 2_775 ? 
Fe1 Gd2 3.3502(13) 2_765 ? 
Fe1 Gd2 3.3502(13) 3_675 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 . 3_565 ? 
Gd1 Bi1 Gd1 120.0 . 2_665 ? 
Gd1 Bi1 Gd1 120.0 3_565 2_665 ? 
Gd1 Bi1 Gd2 68.25(2) . . ? 
Gd1 Bi1 Gd2 66.52(2) 3_565 . ? 
Gd1 Bi1 Gd2 140.264(7) 2_665 . ? 
Gd1 Bi1 Gd2 140.264(7) . 3_564 ? 
Gd1 Bi1 Gd2 68.25(2) 3_565 3_564 ? 
Gd1 Bi1 Gd2 66.52(2) 2_665 3_564 ? 
Gd2 Bi1 Gd2 134.765(5) . 3_564 ? 
Gd1 Bi1 Gd2 140.264(7) . 3_565 ? 
Gd1 Bi1 Gd2 68.25(2) 3_565 3_565 ? 
Gd1 Bi1 Gd2 66.52(2) 2_665 3_565 ? 
Gd2 Bi1 Gd2 83.536(11) . 3_565 ? 
Gd2 Bi1 Gd2 79.443(15) 3_564 3_565 ? 
Gd1 Bi1 Gd2 68.25(2) . 1_554 ? 
Gd1 Bi1 Gd2 66.52(2) 3_565 1_554 ? 
Gd1 Bi1 Gd2 140.264(7) 2_665 1_554 ? 
Gd2 Bi1 Gd2 79.443(14) . 1_554 ? 
Gd2 Bi1 Gd2 83.536(11) 3_564 1_554 ? 
Gd2 Bi1 Gd2 134.765(5) 3_565 1_554 ? 
Gd1 Bi1 Gd2 66.52(2) . 2_664 ? 
Gd1 Bi1 Gd2 140.264(7) 3_565 2_664 ? 
Gd1 Bi1 Gd2 68.25(2) 2_665 2_664 ? 
Gd2 Bi1 Gd2 134.765(5) . 2_664 ? 
Gd2 Bi1 Gd2 83.536(11) 3_564 2_664 ? 
Gd2 Bi1 Gd2 134.764(5) 3_565 2_664 ? 
Gd2 Bi1 Gd2 83.536(11) 1_554 2_664 ? 
Gd1 Bi1 Gd2 66.52(2) . 2_665 ? 
Gd1 Bi1 Gd2 140.264(7) 3_565 2_665 ? 
Gd1 Bi1 Gd2 68.25(2) 2_665 2_665 ? 
Gd2 Bi1 Gd2 83.536(11) . 2_665 ? 
Gd2 Bi1 Gd2 134.764(5) 3_564 2_665 ? 
Gd2 Bi1 Gd2 83.536(11) 3_565 2_665 ? 
Gd2 Bi1 Gd2 134.764(5) 1_554 2_665 ? 
Gd2 Bi1 Gd2 79.442(15) 2_664 2_665 ? 
Fe1 Gd1 Fe1 93.76(3) 1_454 1_455 ? 
Fe1 Gd1 Bi1 117.385(4) 1_454 . ? 
Fe1 Gd1 Bi1 117.385(3) 1_455 . ? 
Fe1 Gd1 Bi1 117.384(4) 1_454 7_566 ? 
Fe1 Gd1 Bi1 117.384(3) 1_455 7_566 ? 
Bi1 Gd1 Bi1 95.41(3) . 7_566 ? 
Fe1 Gd1 Gd1 53.706(13) 1_454 3_465 ? 
Fe1 Gd1 Gd1 53.706(12) 1_455 3_465 ? 
Bi1 Gd1 Gd1 102.294(13) . 3_465 ? 
Bi1 Gd1 Gd1 162.295(14) 7_566 3_465 ? 
Fe1 Gd1 Gd1 53.706(13) 1_454 2_675 ? 
Fe1 Gd1 Gd1 53.706(12) 1_455 2_675 ? 
Bi1 Gd1 Gd1 162.294(13) . 2_675 ? 
Bi1 Gd1 Gd1 102.295(14) 7_566 2_675 ? 
Gd1 Gd1 Gd1 60.0 3_465 2_675 ? 
Fe1 Gd1 Gd2 111.74(2) 1_454 3_575 ? 
Fe1 Gd1 Gd2 60.857(17) 1_455 3_575 ? 
Bi1 Gd1 Gd2 130.75(2) . 3_575 ? 
Bi1 Gd1 Gd2 57.454(15) 7_566 3_575 ? 
Gd1 Gd1 Gd2 109.18(2) 3_465 3_575 ? 
Gd1 Gd1 Gd2 61.559(17) 2_675 3_575 ? 
Fe1 Gd1 Gd2 60.857(17) 1_454 3_574 ? 
Fe1 Gd1 Gd2 111.74(2) 1_455 3_574 ? 
Bi1 Gd1 Gd2 130.75(2) . 3_574 ? 
Bi1 Gd1 Gd2 57.454(16) 7_566 3_574 ? 
Gd1 Gd1 Gd2 109.18(2) 3_465 3_574 ? 
Gd1 Gd1 Gd2 61.559(17) 2_675 3_574 ? 
Gd2 Gd1 Gd2 71.93(2) 3_575 3_574 ? 
Fe1 Gd1 Gd2 60.858(17) 1_454 2_664 ? 
Fe1 Gd1 Gd2 111.74(2) 1_455 2_664 ? 
Bi1 Gd1 Gd2 57.454(15) . 2_664 ? 
Bi1 Gd1 Gd2 130.75(2) 7_566 2_664 ? 
Gd1 Gd1 Gd2 61.558(17) 3_465 2_664 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_664 ? 
Gd2 Gd1 Gd2 170.22(4) 3_575 2_664 ? 
Gd2 Gd1 Gd2 107.19(3) 3_574 2_664 ? 
Fe1 Gd1 Gd2 111.74(2) 1_454 2_665 ? 
Fe1 Gd1 Gd2 60.858(17) 1_455 2_665 ? 
Bi1 Gd1 Gd2 57.454(15) . 2_665 ? 
Bi1 Gd1 Gd2 130.75(2) 7_566 2_665 ? 
Gd1 Gd1 Gd2 61.558(17) 3_465 2_665 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_665 ? 
Gd2 Gd1 Gd2 107.19(3) 3_575 2_665 ? 
Gd2 Gd1 Gd2 170.22(4) 3_574 2_665 ? 
Gd2 Gd1 Gd2 71.93(2) 2_664 2_665 ? 
Fe1 Gd1 Gd2 98.074(17) 1_454 1_554 ? 
Fe1 Gd1 Gd2 168.16(3) 1_455 1_554 ? 
Bi1 Gd1 Gd2 56.569(15) . 1_554 ? 
Bi1 Gd1 Gd2 56.568(15) 7_566 1_554 ? 
Gd1 Gd1 Gd2 135.156(11) 3_465 1_554 ? 
Gd1 Gd1 Gd2 135.155(11) 2_675 1_554 ? 
Gd2 Gd1 Gd2 114.02(2) 3_575 1_554 ? 
Gd2 Gd1 Gd2 74.487(16) 3_574 1_554 ? 
Gd2 Gd1 Gd2 74.488(16) 2_664 1_554 ? 
Gd2 Gd1 Gd2 114.02(2) 2_665 1_554 ? 
Fe1 Gd1 Gd2 168.16(3) 1_454 . ? 
Fe1 Gd1 Gd2 98.074(17) 1_455 . ? 
Bi1 Gd1 Gd2 56.568(16) . . ? 
Bi1 Gd1 Gd2 56.568(16) 7_566 . ? 
Gd1 Gd1 Gd2 135.155(11) 3_465 . ? 
Gd1 Gd1 Gd2 135.156(11) 2_675 . ? 
Gd2 Gd1 Gd2 74.487(15) 3_575 . ? 
Gd2 Gd1 Gd2 114.02(2) 3_574 . ? 
Gd2 Gd1 Gd2 114.02(2) 2_664 . ? 
Gd2 Gd1 Gd2 74.488(16) 2_665 . ? 
Gd2 Gd1 Gd2 70.09(3) 1_554 . ? 
Bi1 Gd2 Bi1 79.443(15) 7_567 7_566 ? 
Bi1 Gd2 Bi1 151.15(4) 7_567 . ? 
Bi1 Gd2 Bi1 93.386(16) 7_566 . ? 
Bi1 Gd2 Bi1 93.386(16) 7_567 1_556 ? 
Bi1 Gd2 Bi1 151.14(4) 7_566 1_556 ? 
Bi1 Gd2 Bi1 79.443(15) . 1_556 ? 
Bi1 Gd2 Fe1 104.43(2) 7_567 . ? 
Bi1 Gd2 Fe1 104.43(2) 7_566 . ? 
Bi1 Gd2 Fe1 104.43(2) . . ? 
Bi1 Gd2 Fe1 104.43(2) 1_556 . ? 
Bi1 Gd2 Gd1 56.023(16) 7_567 2_776 ? 
Bi1 Gd2 Gd1 101.058(19) 7_566 2_776 ? 
Bi1 Gd2 Gd1 152.24(4) . 2_776 ? 
Bi1 Gd2 Gd1 97.717(17) 1_556 2_776 ? 
Fe1 Gd2 Gd1 49.126(19) . 2_776 ? 
Bi1 Gd2 Gd1 101.058(19) 7_567 2_775 ? 
Bi1 Gd2 Gd1 56.023(16) 7_566 2_775 ? 
Bi1 Gd2 Gd1 97.717(16) . 2_775 ? 
Bi1 Gd2 Gd1 152.24(4) 1_556 2_775 ? 
Fe1 Gd2 Gd1 49.126(19) . 2_775 ? 
Gd1 Gd2 Gd1 71.93(2) 2_776 2_775 ? 
Bi1 Gd2 Gd1 152.24(4) 7_567 3_565 ? 
Bi1 Gd2 Gd1 97.717(17) 7_566 3_565 ? 
Bi1 Gd2 Gd1 56.024(16) . 3_565 ? 
Bi1 Gd2 Gd1 101.058(19) 1_556 3_565 ? 
Fe1 Gd2 Gd1 49.126(19) . 3_565 ? 
Gd1 Gd2 Gd1 98.25(4) 2_776 3_565 ? 
Gd1 Gd2 Gd1 56.88(3) 2_775 3_565 ? 
Bi1 Gd2 Gd1 97.717(16) 7_567 3_566 ? 
Bi1 Gd2 Gd1 152.24(4) 7_566 3_566 ? 
Bi1 Gd2 Gd1 101.058(19) . 3_566 ? 
Bi1 Gd2 Gd1 56.024(16) 1_556 3_566 ? 
Fe1 Gd2 Gd1 49.126(19) . 3_566 ? 
Gd1 Gd2 Gd1 56.88(3) 2_776 3_566 ? 
Gd1 Gd2 Gd1 98.25(4) 2_775 3_566 ? 
Gd1 Gd2 Gd1 71.93(2) 3_565 3_566 ? 
Bi1 Gd2 Gd1 99.38(3) 7_567 . ? 
Bi1 Gd2 Gd1 55.185(14) 7_566 . ? 
Bi1 Gd2 Gd1 55.184(14) . . ? 
Bi1 Gd2 Gd1 99.38(3) 1_556 . ? 
Fe1 Gd2 Gd1 144.956(16) . . ? 
Gd1 Gd2 Gd1 150.810(19) 2_776 . ? 
Gd1 Gd2 Gd1 101.450(18) 2_775 . ? 
Gd1 Gd2 Gd1 101.451(18) 3_565 . ? 
Gd1 Gd2 Gd1 150.810(19) 3_566 . ? 
Bi1 Gd2 Gd1 55.184(14) 7_567 1_556 ? 
Bi1 Gd2 Gd1 99.38(3) 7_566 1_556 ? 
Bi1 Gd2 Gd1 99.38(3) . 1_556 ? 
Bi1 Gd2 Gd1 55.185(14) 1_556 1_556 ? 
Fe1 Gd2 Gd1 144.956(16) . 1_556 ? 
Gd1 Gd2 Gd1 101.450(19) 2_776 1_556 ? 
Gd1 Gd2 Gd1 150.809(19) 2_775 1_556 ? 
Gd1 Gd2 Gd1 150.810(19) 3_565 1_556 ? 
Gd1 Gd2 Gd1 101.451(18) 3_566 1_556 ? 
Gd1 Gd2 Gd1 70.09(3) . 1_556 ? 
Gd1 Fe1 Gd1 93.77(3) 1_656 1_655 ? 
Gd1 Fe1 Gd1 140.034(12) 1_656 3_565 ? 
Gd1 Fe1 Gd1 72.59(3) 1_655 3_565 ? 
Gd1 Fe1 Gd1 72.59(3) 1_656 3_566 ? 
Gd1 Fe1 Gd1 140.034(13) 1_655 3_566 ? 
Gd1 Fe1 Gd1 93.77(3) 3_565 3_566 ? 
Gd1 Fe1 Gd1 72.59(3) 1_656 2_776 ? 
Gd1 Fe1 Gd1 140.033(13) 1_655 2_776 ? 
Gd1 Fe1 Gd1 140.033(13) 3_565 2_776 ? 
Gd1 Fe1 Gd1 72.59(3) 3_566 2_776 ? 
Gd1 Fe1 Gd1 140.033(13) 1_656 2_775 ? 
Gd1 Fe1 Gd1 72.59(3) 1_655 2_775 ? 
Gd1 Fe1 Gd1 72.59(3) 3_565 2_775 ? 
Gd1 Fe1 Gd1 140.033(13) 3_566 2_775 ? 
Gd1 Fe1 Gd1 93.77(3) 2_776 2_775 ? 
Gd1 Fe1 Gd2 70.017(6) 1_656 2_765 ? 
Gd1 Fe1 Gd2 70.017(6) 1_655 2_765 ? 
Gd1 Fe1 Gd2 70.016(6) 3_565 2_765 ? 
Gd1 Fe1 Gd2 70.016(6) 3_566 2_765 ? 
Gd1 Fe1 Gd2 133.117(16) 2_776 2_765 ? 
Gd1 Fe1 Gd2 133.117(16) 2_775 2_765 ? 
Gd1 Fe1 Gd2 70.016(6) 1_656 3_675 ? 
Gd1 Fe1 Gd2 70.016(6) 1_655 3_675 ? 
Gd1 Fe1 Gd2 133.117(16) 3_565 3_675 ? 
Gd1 Fe1 Gd2 133.117(16) 3_566 3_675 ? 
Gd1 Fe1 Gd2 70.017(6) 2_776 3_675 ? 
Gd1 Fe1 Gd2 70.017(6) 2_775 3_675 ? 
Gd2 Fe1 Gd2 120.0 2_765 3_675 ? 
Gd1 Fe1 Gd2 133.117(16) 1_656 . ? 
Gd1 Fe1 Gd2 133.117(16) 1_655 . ? 
Gd1 Fe1 Gd2 70.017(7) 3_565 . ? 
Gd1 Fe1 Gd2 70.017(6) 3_566 . ? 
Gd1 Fe1 Gd2 70.016(6) 2_776 . ? 
Gd1 Fe1 Gd2 70.016(6) 2_775 . ? 
Gd2 Fe1 Gd2 120.0 2_765 . ? 
Gd2 Fe1 Gd2 120.0 3_675 . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.43 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.480 
_refine_diff_density_min   -1.196 
_refine_diff_density_rms    0.316 

###

  
data_250K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3561(8) 
_cell_length_b                    8.3561(8) 
_cell_length_c                    4.2354(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      256.11(6) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     250(2) 
_cell_measurement_reflns_used     530 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       25.17 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.189 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.753 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2083 
_exptl_absorpt_correction_T_max   0.3670 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       250(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3795 
_diffrn_reflns_av_R_equivalents   0.0808 
_diffrn_reflns_av_sigmaI/netI     0.0367 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          29.57 
_reflns_number_total              299 
_reflns_number_gt                 286 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0140P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.02(2) 
_refine_ls_number_reflns          299 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0270 
_refine_ls_R_factor_gt            0.0249 
_refine_ls_wR_factor_ref          0.0451 
_refine_ls_wR_factor_gt           0.0447 
_refine_ls_goodness_of_fit_ref    1.103 
_refine_ls_restrained_S_all       1.103 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.3333 0.6667 0.5000 0.0129(2) Uani 1 6 d S . . 
Gd1 Gd 0.23761(13) 1.0000 0.5000 0.0150(2) Uani 1 4 d S . . 
Gd2 Gd 0.59858(15) 1.0000 1.0000 0.0146(3) Uani 1 4 d S . . 
Fe1 Fe 1.0000 1.0000 1.0000 0.0215(12) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2597(8) 2_665 ? 
Bi1 Gd1 3.2597(8) . ? 
Bi1 Gd1 3.2597(8) 3_565 ? 
Bi1 Gd2 3.3139(5) 2_664 ? 
Bi1 Gd2 3.3139(5) 2_665 ? 
Bi1 Gd2 3.3139(5) 3_564 ? 
Bi1 Gd2 3.3139(5) 3_565 ? 
Bi1 Gd2 3.3139(5) . ? 
Bi1 Gd2 3.3139(5) 1_554 ? 
Gd1 Fe1 2.9029(8) 1_454 ? 
Gd1 Fe1 2.9029(8) 1_455 ? 
Gd1 Bi1 3.2597(8) 7_566 ? 
Gd1 Gd1 3.4390(19) 3_465 ? 
Gd1 Gd1 3.4391(19) 2_675 ? 
Gd1 Gd2 3.6081(9) 3_575 ? 
Gd1 Gd2 3.6081(9) 3_574 ? 
Gd1 Gd2 3.6081(9) 2_664 ? 
Gd1 Gd2 3.6081(9) 2_665 ? 
Gd1 Gd2 3.6855(14) . ? 
Gd1 Gd2 3.6855(14) 1_554 ? 
Gd2 Bi1 3.3139(5) 7_567 ? 
Gd2 Bi1 3.3139(5) 7_566 ? 
Gd2 Bi1 3.3139(5) 1_556 ? 
Gd2 Fe1 3.3543(13) . ? 
Gd2 Gd1 3.6081(9) 3_565 ? 
Gd2 Gd1 3.6081(9) 3_566 ? 
Gd2 Gd1 3.6081(9) 2_776 ? 
Gd2 Gd1 3.6081(9) 2_775 ? 
Gd2 Gd1 3.6855(14) 1_556 ? 
Fe1 Gd1 2.9029(8) 3_565 ? 
Fe1 Gd1 2.9029(8) 3_566 ? 
Fe1 Gd1 2.9029(8) 1_656 ? 
Fe1 Gd1 2.9029(8) 1_655 ? 
Fe1 Gd1 2.9029(8) 2_776 ? 
Fe1 Gd1 2.9029(8) 2_775 ? 
Fe1 Gd2 3.3543(13) 3_675 ? 
Fe1 Gd2 3.3543(13) 2_765 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 2_665 . ? 
Gd1 Bi1 Gd1 120.001(1) 2_665 3_565 ? 
Gd1 Bi1 Gd1 120.0 . 3_565 ? 
Gd1 Bi1 Gd2 68.19(2) 2_665 2_664 ? 
Gd1 Bi1 Gd2 66.57(2) . 2_664 ? 
Gd1 Bi1 Gd2 140.267(8) 3_565 2_664 ? 
Gd1 Bi1 Gd2 68.19(2) 2_665 2_665 ? 
Gd1 Bi1 Gd2 66.57(2) . 2_665 ? 
Gd1 Bi1 Gd2 140.267(7) 3_565 2_665 ? 
Gd2 Bi1 Gd2 79.440(16) 2_664 2_665 ? 
Gd1 Bi1 Gd2 66.57(2) 2_665 3_564 ? 
Gd1 Bi1 Gd2 140.267(8) . 3_564 ? 
Gd1 Bi1 Gd2 68.20(2) 3_565 3_564 ? 
Gd2 Bi1 Gd2 83.537(12) 2_664 3_564 ? 
Gd2 Bi1 Gd2 134.763(6) 2_665 3_564 ? 
Gd1 Bi1 Gd2 66.57(2) 2_665 3_565 ? 
Gd1 Bi1 Gd2 140.267(8) . 3_565 ? 
Gd1 Bi1 Gd2 68.20(2) 3_565 3_565 ? 
Gd2 Bi1 Gd2 134.763(6) 2_664 3_565 ? 
Gd2 Bi1 Gd2 83.537(12) 2_665 3_565 ? 
Gd2 Bi1 Gd2 79.440(16) 3_564 3_565 ? 
Gd1 Bi1 Gd2 140.267(8) 2_665 . ? 
Gd1 Bi1 Gd2 68.19(2) . . ? 
Gd1 Bi1 Gd2 66.57(2) 3_565 . ? 
Gd2 Bi1 Gd2 134.764(5) 2_664 . ? 
Gd2 Bi1 Gd2 83.538(12) 2_665 . ? 
Gd2 Bi1 Gd2 134.764(6) 3_564 . ? 
Gd2 Bi1 Gd2 83.538(12) 3_565 . ? 
Gd1 Bi1 Gd2 140.267(8) 2_665 1_554 ? 
Gd1 Bi1 Gd2 68.19(2) . 1_554 ? 
Gd1 Bi1 Gd2 66.57(2) 3_565 1_554 ? 
Gd2 Bi1 Gd2 83.538(12) 2_664 1_554 ? 
Gd2 Bi1 Gd2 134.764(6) 2_665 1_554 ? 
Gd2 Bi1 Gd2 83.538(12) 3_564 1_554 ? 
Gd2 Bi1 Gd2 134.764(6) 3_565 1_554 ? 
Gd2 Bi1 Gd2 79.440(17) . 1_554 ? 
Fe1 Gd1 Fe1 93.69(3) 1_454 1_455 ? 
Fe1 Gd1 Bi1 117.390(4) 1_454 7_566 ? 
Fe1 Gd1 Bi1 117.390(4) 1_455 7_566 ? 
Fe1 Gd1 Bi1 117.391(4) 1_454 . ? 
Fe1 Gd1 Bi1 117.391(4) 1_455 . ? 
Bi1 Gd1 Bi1 95.46(3) 7_566 . ? 
Fe1 Gd1 Gd1 53.677(13) 1_454 3_465 ? 
Fe1 Gd1 Gd1 53.677(13) 1_455 3_465 ? 
Bi1 Gd1 Gd1 162.268(14) 7_566 3_465 ? 
Bi1 Gd1 Gd1 102.269(14) . 3_465 ? 
Fe1 Gd1 Gd1 53.677(13) 1_454 2_675 ? 
Fe1 Gd1 Gd1 53.676(13) 1_455 2_675 ? 
Bi1 Gd1 Gd1 102.268(14) 7_566 2_675 ? 
Bi1 Gd1 Gd1 162.269(14) . 2_675 ? 
Gd1 Gd1 Gd1 60.0 3_465 2_675 ? 
Fe1 Gd1 Gd2 111.70(2) 1_454 3_575 ? 
Fe1 Gd1 Gd2 60.880(18) 1_455 3_575 ? 
Bi1 Gd1 Gd2 57.433(16) 7_566 3_575 ? 
Bi1 Gd1 Gd2 130.79(2) . 3_575 ? 
Gd1 Gd1 Gd2 109.18(2) 3_465 3_575 ? 
Gd1 Gd1 Gd2 61.538(17) 2_675 3_575 ? 
Fe1 Gd1 Gd2 60.880(18) 1_454 3_574 ? 
Fe1 Gd1 Gd2 111.70(2) 1_455 3_574 ? 
Bi1 Gd1 Gd2 57.433(16) 7_566 3_574 ? 
Bi1 Gd1 Gd2 130.79(2) . 3_574 ? 
Gd1 Gd1 Gd2 109.18(2) 3_465 3_574 ? 
Gd1 Gd1 Gd2 61.538(17) 2_675 3_574 ? 
Gd2 Gd1 Gd2 71.88(2) 3_575 3_574 ? 
Fe1 Gd1 Gd2 60.881(18) 1_454 2_664 ? 
Fe1 Gd1 Gd2 111.70(2) 1_455 2_664 ? 
Bi1 Gd1 Gd2 130.79(2) 7_566 2_664 ? 
Bi1 Gd1 Gd2 57.432(16) . 2_664 ? 
Gd1 Gd1 Gd2 61.538(18) 3_465 2_664 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_664 ? 
Gd2 Gd1 Gd2 170.19(4) 3_575 2_664 ? 
Gd2 Gd1 Gd2 107.24(3) 3_574 2_664 ? 
Fe1 Gd1 Gd2 111.70(2) 1_454 2_665 ? 
Fe1 Gd1 Gd2 60.881(18) 1_455 2_665 ? 
Bi1 Gd1 Gd2 130.79(2) 7_566 2_665 ? 
Bi1 Gd1 Gd2 57.432(16) . 2_665 ? 
Gd1 Gd1 Gd2 61.538(17) 3_465 2_665 ? 
Gd1 Gd1 Gd2 109.18(2) 2_675 2_665 ? 
Gd2 Gd1 Gd2 107.24(3) 3_575 2_665 ? 
Gd2 Gd1 Gd2 170.19(4) 3_574 2_665 ? 
Gd2 Gd1 Gd2 71.88(2) 2_664 2_665 ? 
Fe1 Gd1 Gd2 168.23(3) 1_454 . ? 
Fe1 Gd1 Gd2 98.083(18) 1_455 . ? 
Bi1 Gd1 Gd2 56.600(16) 7_566 . ? 
Bi1 Gd1 Gd2 56.600(16) . . ? 
Gd1 Gd1 Gd2 135.136(12) 3_465 . ? 
Gd1 Gd1 Gd2 135.135(12) 2_675 . ? 
Gd2 Gd1 Gd2 74.496(16) 3_575 . ? 
Gd2 Gd1 Gd2 114.03(2) 3_574 . ? 
Gd2 Gd1 Gd2 114.03(2) 2_664 . ? 
Gd2 Gd1 Gd2 74.496(16) 2_665 . ? 
Fe1 Gd1 Gd2 98.083(18) 1_454 1_554 ? 
Fe1 Gd1 Gd2 168.23(3) 1_455 1_554 ? 
Bi1 Gd1 Gd2 56.600(16) 7_566 1_554 ? 
Bi1 Gd1 Gd2 56.600(16) . 1_554 ? 
Gd1 Gd1 Gd2 135.136(12) 3_465 1_554 ? 
Gd1 Gd1 Gd2 135.135(12) 2_675 1_554 ? 
Gd2 Gd1 Gd2 114.03(2) 3_575 1_554 ? 
Gd2 Gd1 Gd2 74.496(16) 3_574 1_554 ? 
Gd2 Gd1 Gd2 74.496(16) 2_664 1_554 ? 
Gd2 Gd1 Gd2 114.03(2) 2_665 1_554 ? 
Gd2 Gd1 Gd2 70.14(3) . 1_554 ? 
Bi1 Gd2 Bi1 79.440(16) 7_567 7_566 ? 
Bi1 Gd2 Bi1 93.422(17) 7_567 1_556 ? 
Bi1 Gd2 Bi1 151.21(4) 7_566 1_556 ? 
Bi1 Gd2 Bi1 151.21(4) 7_567 . ? 
Bi1 Gd2 Bi1 93.422(17) 7_566 . ? 
Bi1 Gd2 Bi1 79.440(16) 1_556 . ? 
Bi1 Gd2 Fe1 104.39(2) 7_567 . ? 
Bi1 Gd2 Fe1 104.39(2) 7_566 . ? 
Bi1 Gd2 Fe1 104.39(2) 1_556 . ? 
Bi1 Gd2 Fe1 104.39(2) . . ? 
Bi1 Gd2 Gd1 152.21(4) 7_567 3_565 ? 
Bi1 Gd2 Gd1 97.731(18) 7_566 3_565 ? 
Bi1 Gd2 Gd1 101.003(19) 1_556 3_565 ? 
Bi1 Gd2 Gd1 55.994(17) . 3_565 ? 
Fe1 Gd2 Gd1 49.12(2) . 3_565 ? 
Bi1 Gd2 Gd1 97.731(18) 7_567 3_566 ? 
Bi1 Gd2 Gd1 152.21(4) 7_566 3_566 ? 
Bi1 Gd2 Gd1 55.994(17) 1_556 3_566 ? 
Bi1 Gd2 Gd1 101.004(19) . 3_566 ? 
Fe1 Gd2 Gd1 49.12(2) . 3_566 ? 
Gd1 Gd2 Gd1 71.88(2) 3_565 3_566 ? 
Bi1 Gd2 Gd1 55.994(17) 7_567 2_776 ? 
Bi1 Gd2 Gd1 101.003(19) 7_566 2_776 ? 
Bi1 Gd2 Gd1 97.731(17) 1_556 2_776 ? 
Bi1 Gd2 Gd1 152.21(4) . 2_776 ? 
Fe1 Gd2 Gd1 49.12(2) . 2_776 ? 
Gd1 Gd2 Gd1 98.24(4) 3_565 2_776 ? 
Gd1 Gd2 Gd1 56.92(4) 3_566 2_776 ? 
Bi1 Gd2 Gd1 101.003(19) 7_567 2_775 ? 
Bi1 Gd2 Gd1 55.994(17) 7_566 2_775 ? 
Bi1 Gd2 Gd1 152.21(4) 1_556 2_775 ? 
Bi1 Gd2 Gd1 97.731(17) . 2_775 ? 
Fe1 Gd2 Gd1 49.12(2) . 2_775 ? 
Gd1 Gd2 Gd1 56.92(4) 3_565 2_775 ? 
Gd1 Gd2 Gd1 98.23(4) 3_566 2_775 ? 
Gd1 Gd2 Gd1 71.88(2) 2_776 2_775 ? 
Bi1 Gd2 Gd1 99.42(3) 7_567 . ? 
Bi1 Gd2 Gd1 55.205(15) 7_566 . ? 
Bi1 Gd2 Gd1 99.43(3) 1_556 . ? 
Bi1 Gd2 Gd1 55.205(15) . . ? 
Fe1 Gd2 Gd1 144.928(16) . . ? 
Gd1 Gd2 Gd1 101.44(2) 3_565 . ? 
Gd1 Gd2 Gd1 150.801(19) 3_566 . ? 
Gd1 Gd2 Gd1 150.800(19) 2_776 . ? 
Gd1 Gd2 Gd1 101.44(2) 2_775 . ? 
Bi1 Gd2 Gd1 55.205(15) 7_567 1_556 ? 
Bi1 Gd2 Gd1 99.42(3) 7_566 1_556 ? 
Bi1 Gd2 Gd1 55.206(14) 1_556 1_556 ? 
Bi1 Gd2 Gd1 99.42(3) . 1_556 ? 
Fe1 Gd2 Gd1 144.928(16) . 1_556 ? 
Gd1 Gd2 Gd1 150.80(2) 3_565 1_556 ? 
Gd1 Gd2 Gd1 101.44(2) 3_566 1_556 ? 
Gd1 Gd2 Gd1 101.44(2) 2_776 1_556 ? 
Gd1 Gd2 Gd1 150.800(19) 2_775 1_556 ? 
Gd1 Gd2 Gd1 70.14(3) . 1_556 ? 
Gd1 Fe1 Gd1 93.69(3) 3_565 3_566 ? 
Gd1 Fe1 Gd1 140.005(13) 3_565 1_656 ? 
Gd1 Fe1 Gd1 72.65(3) 3_566 1_656 ? 
Gd1 Fe1 Gd1 72.65(3) 3_565 1_655 ? 
Gd1 Fe1 Gd1 140.005(13) 3_566 1_655 ? 
Gd1 Fe1 Gd1 93.69(3) 1_656 1_655 ? 
Gd1 Fe1 Gd1 140.004(13) 3_565 2_776 ? 
Gd1 Fe1 Gd1 72.65(3) 3_566 2_776 ? 
Gd1 Fe1 Gd1 72.65(3) 1_656 2_776 ? 
Gd1 Fe1 Gd1 140.003(13) 1_655 2_776 ? 
Gd1 Fe1 Gd1 72.65(3) 3_565 2_775 ? 
Gd1 Fe1 Gd1 140.004(13) 3_566 2_775 ? 
Gd1 Fe1 Gd1 140.003(13) 1_656 2_775 ? 
Gd1 Fe1 Gd1 72.65(3) 1_655 2_775 ? 
Gd1 Fe1 Gd1 93.69(3) 2_776 2_775 ? 
Gd1 Fe1 Gd2 133.155(17) 3_565 3_675 ? 
Gd1 Fe1 Gd2 133.155(17) 3_566 3_675 ? 
Gd1 Fe1 Gd2 70.002(6) 1_656 3_675 ? 
Gd1 Fe1 Gd2 70.002(7) 1_655 3_675 ? 
Gd1 Fe1 Gd2 70.002(7) 2_776 3_675 ? 
Gd1 Fe1 Gd2 70.002(6) 2_775 3_675 ? 
Gd1 Fe1 Gd2 70.002(6) 3_565 . ? 
Gd1 Fe1 Gd2 70.002(6) 3_566 . ? 
Gd1 Fe1 Gd2 133.155(17) 1_656 . ? 
Gd1 Fe1 Gd2 133.155(17) 1_655 . ? 
Gd1 Fe1 Gd2 70.002(6) 2_776 . ? 
Gd1 Fe1 Gd2 70.002(6) 2_775 . ? 
Gd2 Fe1 Gd2 120.0 3_675 . ? 
Gd1 Fe1 Gd2 70.002(7) 3_565 2_765 ? 
Gd1 Fe1 Gd2 70.002(7) 3_566 2_765 ? 
Gd1 Fe1 Gd2 70.002(7) 1_656 2_765 ? 
Gd1 Fe1 Gd2 70.002(6) 1_655 2_765 ? 
Gd1 Fe1 Gd2 133.155(17) 2_776 2_765 ? 
Gd1 Fe1 Gd2 133.155(17) 2_775 2_765 ? 
Gd2 Fe1 Gd2 120.0 3_675 2_765 ? 
Gd2 Fe1 Gd2 120.0 . 2_765 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.57 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.142 
_refine_diff_density_min   -1.228 
_refine_diff_density_rms    0.303 

###

  
data_270K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.359(2) 
_cell_length_b                    8.359(2) 
_cell_length_c                    4.231(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      256.03(18) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     270(2) 
_cell_measurement_reflns_used     261 
_cell_measurement_theta_min       4.82 
_cell_measurement_theta_max       26.72 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver 
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.192 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.776 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2082 
_exptl_absorpt_correction_T_max   0.3669 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       270(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1743 
_diffrn_reflns_av_R_equivalents   0.0690 
_diffrn_reflns_av_sigmaI/netI     0.0540 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          29.43 
_reflns_number_total              297 
_reflns_number_gt                 277 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.06(2) 
_refine_ls_number_reflns          297 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0329 
_refine_ls_R_factor_gt            0.0287 
_refine_ls_wR_factor_ref          0.0508 
_refine_ls_wR_factor_gt           0.0498 
_refine_ls_goodness_of_fit_ref    1.044 
_refine_ls_restrained_S_all       1.044 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.6667 0.3333 0.5000 0.0140(3) Uani 1 6 d S . . 
Gd1 Gd 0.76282(15) 0.0000 0.5000 0.0164(3) Uani 1 4 d S . . 
Gd2 Gd 0.40141(19) 0.0000 0.0000 0.0161(3) Uani 1 4 d S . . 
Fe1 Fe 0.0000 0.0000 0.0000 0.0255(16) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2635(13) 2_655 ? 
Bi1 Gd1 3.2635(13) . ? 
Bi1 Gd1 3.2635(13) 3_665 ? 
Bi1 Gd2 3.3132(11) 2_656 ? 
Bi1 Gd2 3.3132(11) 2_655 ? 
Bi1 Gd2 3.3132(11) . ? 
Bi1 Gd2 3.3132(11) 1_556 ? 
Bi1 Gd2 3.3132(11) 3_666 ? 
Bi1 Gd2 3.3132(11) 3_665 ? 
Gd1 Fe1 2.8993(13) 1_656 ? 
Gd1 Fe1 2.8993(13) 1_655 ? 
Gd1 Bi1 3.2635(13) 7_546 ? 
Gd1 Gd1 3.434(2) 3_765 ? 
Gd1 Gd1 3.434(2) 2_645 ? 
Gd1 Gd2 3.6073(15) 2_656 ? 
Gd1 Gd2 3.6073(15) 3_655 ? 
Gd1 Gd2 3.6073(15) 2_655 ? 
Gd1 Gd2 3.6073(15) 3_656 ? 
Gd1 Gd2 3.688(2) 1_556 ? 
Gd1 Gd2 3.688(2) . ? 
Gd2 Bi1 3.3132(11) 1_554 ? 
Gd2 Bi1 3.3132(11) 7_545 ? 
Gd2 Bi1 3.3132(11) 7_546 ? 
Gd2 Fe1 3.3555(19) . ? 
Gd2 Gd1 3.6073(15) 2_544 ? 
Gd2 Gd1 3.6073(15) 3_665 ? 
Gd2 Gd1 3.6073(15) 2_545 ? 
Gd2 Gd1 3.6073(15) 3_664 ? 
Gd2 Gd1 3.688(2) 1_554 ? 
Fe1 Gd1 2.8993(13) 3_665 ? 
Fe1 Gd1 2.8993(13) 2_544 ? 
Fe1 Gd1 2.8993(13) 1_454 ? 
Fe1 Gd1 2.8993(13) 3_664 ? 
Fe1 Gd1 2.8993(13) 1_455 ? 
Fe1 Gd1 2.8993(13) 2_545 ? 
Fe1 Gd2 3.3555(19) 3 ? 
Fe1 Gd2 3.3555(19) 2 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 2_655 . ? 
Gd1 Bi1 Gd1 120.0 2_655 3_665 ? 
Gd1 Bi1 Gd1 120.0 . 3_665 ? 
Gd1 Bi1 Gd2 68.22(3) 2_655 2_656 ? 
Gd1 Bi1 Gd2 66.52(3) . 2_656 ? 
Gd1 Bi1 Gd2 140.308(19) 3_665 2_656 ? 
Gd1 Bi1 Gd2 68.22(3) 2_655 2_655 ? 
Gd1 Bi1 Gd2 66.52(3) . 2_655 ? 
Gd1 Bi1 Gd2 140.308(19) 3_665 2_655 ? 
Gd2 Bi1 Gd2 79.35(4) 2_656 2_655 ? 
Gd1 Bi1 Gd2 140.308(19) 2_655 . ? 
Gd1 Bi1 Gd2 68.22(3) . . ? 
Gd1 Bi1 Gd2 66.52(3) 3_665 . ? 
Gd2 Bi1 Gd2 134.734(13) 2_656 . ? 
Gd2 Bi1 Gd2 83.60(3) 2_655 . ? 
Gd1 Bi1 Gd2 140.308(19) 2_655 1_556 ? 
Gd1 Bi1 Gd2 68.22(3) . 1_556 ? 
Gd1 Bi1 Gd2 66.52(3) 3_665 1_556 ? 
Gd2 Bi1 Gd2 83.60(3) 2_656 1_556 ? 
Gd2 Bi1 Gd2 134.734(14) 2_655 1_556 ? 
Gd2 Bi1 Gd2 79.35(4) . 1_556 ? 
Gd1 Bi1 Gd2 66.52(3) 2_655 3_666 ? 
Gd1 Bi1 Gd2 140.308(19) . 3_666 ? 
Gd1 Bi1 Gd2 68.22(3) 3_665 3_666 ? 
Gd2 Bi1 Gd2 83.60(3) 2_656 3_666 ? 
Gd2 Bi1 Gd2 134.734(13) 2_655 3_666 ? 
Gd2 Bi1 Gd2 134.734(13) . 3_666 ? 
Gd2 Bi1 Gd2 83.60(3) 1_556 3_666 ? 
Gd1 Bi1 Gd2 66.52(3) 2_655 3_665 ? 
Gd1 Bi1 Gd2 140.308(19) . 3_665 ? 
Gd1 Bi1 Gd2 68.22(3) 3_665 3_665 ? 
Gd2 Bi1 Gd2 134.734(13) 2_656 3_665 ? 
Gd2 Bi1 Gd2 83.60(3) 2_655 3_665 ? 
Gd2 Bi1 Gd2 83.60(3) . 3_665 ? 
Gd2 Bi1 Gd2 134.734(13) 1_556 3_665 ? 
Gd2 Bi1 Gd2 79.35(4) 3_666 3_665 ? 
Fe1 Gd1 Fe1 93.71(5) 1_656 1_655 ? 
Fe1 Gd1 Bi1 117.411(11) 1_656 7_546 ? 
Fe1 Gd1 Bi1 117.411(11) 1_655 7_546 ? 
Fe1 Gd1 Bi1 117.412(10) 1_656 . ? 
Fe1 Gd1 Bi1 117.412(10) 1_655 . ? 
Bi1 Gd1 Bi1 95.37(3) 7_546 . ? 
Fe1 Gd1 Gd1 53.68(2) 1_656 3_765 ? 
Fe1 Gd1 Gd1 53.68(2) 1_655 3_765 ? 
Bi1 Gd1 Gd1 162.315(17) 7_546 3_765 ? 
Bi1 Gd1 Gd1 102.316(17) . 3_765 ? 
Fe1 Gd1 Gd1 53.68(2) 1_656 2_645 ? 
Fe1 Gd1 Gd1 53.68(2) 1_655 2_645 ? 
Bi1 Gd1 Gd1 102.315(17) 7_546 2_645 ? 
Bi1 Gd1 Gd1 162.316(16) . 2_645 ? 
Gd1 Gd1 Gd1 60.0 3_765 2_645 ? 
Fe1 Gd1 Gd2 60.94(3) 1_656 2_656 ? 
Fe1 Gd1 Gd2 111.72(3) 1_655 2_656 ? 
Bi1 Gd1 Gd2 130.74(3) 7_546 2_656 ? 
Bi1 Gd1 Gd2 57.40(2) . 2_656 ? 
Gd1 Gd1 Gd2 61.58(2) 3_765 2_656 ? 
Gd1 Gd1 Gd2 109.24(3) 2_645 2_656 ? 
Fe1 Gd1 Gd2 111.72(3) 1_656 3_655 ? 
Fe1 Gd1 Gd2 60.94(3) 1_655 3_655 ? 
Bi1 Gd1 Gd2 57.40(2) 7_546 3_655 ? 
Bi1 Gd1 Gd2 130.74(3) . 3_655 ? 
Gd1 Gd1 Gd2 109.24(3) 3_765 3_655 ? 
Gd1 Gd1 Gd2 61.58(2) 2_645 3_655 ? 
Gd2 Gd1 Gd2 170.30(5) 2_656 3_655 ? 
Fe1 Gd1 Gd2 111.72(3) 1_656 2_655 ? 
Fe1 Gd1 Gd2 60.94(3) 1_655 2_655 ? 
Bi1 Gd1 Gd2 130.74(3) 7_546 2_655 ? 
Bi1 Gd1 Gd2 57.40(2) . 2_655 ? 
Gd1 Gd1 Gd2 61.58(2) 3_765 2_655 ? 
Gd1 Gd1 Gd2 109.24(3) 2_645 2_655 ? 
Gd2 Gd1 Gd2 71.81(4) 2_656 2_655 ? 
Gd2 Gd1 Gd2 107.33(5) 3_655 2_655 ? 
Fe1 Gd1 Gd2 60.94(3) 1_656 3_656 ? 
Fe1 Gd1 Gd2 111.72(3) 1_655 3_656 ? 
Bi1 Gd1 Gd2 57.40(2) 7_546 3_656 ? 
Bi1 Gd1 Gd2 130.74(3) . 3_656 ? 
Gd1 Gd1 Gd2 109.24(3) 3_765 3_656 ? 
Gd1 Gd1 Gd2 61.58(2) 2_645 3_656 ? 
Gd2 Gd1 Gd2 107.33(5) 2_656 3_656 ? 
Gd2 Gd1 Gd2 71.81(4) 3_655 3_656 ? 
Gd2 Gd1 Gd2 170.30(5) 2_655 3_656 ? 
Fe1 Gd1 Gd2 98.15(4) 1_656 1_556 ? 
Fe1 Gd1 Gd2 168.14(3) 1_655 1_556 ? 
Bi1 Gd1 Gd2 56.53(2) 7_546 1_556 ? 
Bi1 Gd1 Gd2 56.53(2) . 1_556 ? 
Gd1 Gd1 Gd2 135.188(18) 3_765 1_556 ? 
Gd1 Gd1 Gd2 135.188(18) 2_645 1_556 ? 
Gd2 Gd1 Gd2 74.51(3) 2_656 1_556 ? 
Gd2 Gd1 Gd2 113.93(3) 3_655 1_556 ? 
Gd2 Gd1 Gd2 113.93(3) 2_655 1_556 ? 
Gd2 Gd1 Gd2 74.51(3) 3_656 1_556 ? 
Fe1 Gd1 Gd2 168.14(3) 1_656 . ? 
Fe1 Gd1 Gd2 98.15(4) 1_655 . ? 
Bi1 Gd1 Gd2 56.53(2) 7_546 . ? 
Bi1 Gd1 Gd2 56.53(2) . . ? 
Gd1 Gd1 Gd2 135.188(18) 3_765 . ? 
Gd1 Gd1 Gd2 135.188(18) 2_645 . ? 
Gd2 Gd1 Gd2 113.93(3) 2_656 . ? 
Gd2 Gd1 Gd2 74.51(3) 3_655 . ? 
Gd2 Gd1 Gd2 74.51(3) 2_655 . ? 
Gd2 Gd1 Gd2 113.93(3) 3_656 . ? 
Gd2 Gd1 Gd2 70.00(5) 1_556 . ? 
Bi1 Gd2 Bi1 79.35(4) . 1_554 ? 
Bi1 Gd2 Bi1 151.19(5) . 7_545 ? 
Bi1 Gd2 Bi1 93.50(4) 1_554 7_545 ? 
Bi1 Gd2 Bi1 93.50(4) . 7_546 ? 
Bi1 Gd2 Bi1 151.19(5) 1_554 7_546 ? 
Bi1 Gd2 Bi1 79.35(4) 7_545 7_546 ? 
Bi1 Gd2 Fe1 104.40(3) . . ? 
Bi1 Gd2 Fe1 104.40(3) 1_554 . ? 
Bi1 Gd2 Fe1 104.40(3) 7_545 . ? 
Bi1 Gd2 Fe1 104.40(3) 7_546 . ? 
Bi1 Gd2 Gd1 152.14(5) . 2_544 ? 
Bi1 Gd2 Gd1 97.78(4) 1_554 2_544 ? 
Bi1 Gd2 Gd1 56.08(2) 7_545 2_544 ? 
Bi1 Gd2 Gd1 101.00(3) 7_546 2_544 ? 
Fe1 Gd2 Gd1 49.05(3) . 2_544 ? 
Bi1 Gd2 Gd1 56.08(2) . 3_665 ? 
Bi1 Gd2 Gd1 101.00(3) 1_554 3_665 ? 
Bi1 Gd2 Gd1 152.15(5) 7_545 3_665 ? 
Bi1 Gd2 Gd1 97.78(4) 7_546 3_665 ? 
Fe1 Gd2 Gd1 49.05(3) . 3_665 ? 
Gd1 Gd2 Gd1 98.10(5) 2_544 3_665 ? 
Bi1 Gd2 Gd1 97.78(4) . 2_545 ? 
Bi1 Gd2 Gd1 152.14(5) 1_554 2_545 ? 
Bi1 Gd2 Gd1 101.00(3) 7_545 2_545 ? 
Bi1 Gd2 Gd1 56.08(2) 7_546 2_545 ? 
Fe1 Gd2 Gd1 49.05(3) . 2_545 ? 
Gd1 Gd2 Gd1 71.81(4) 2_544 2_545 ? 
Gd1 Gd2 Gd1 56.85(4) 3_665 2_545 ? 
Bi1 Gd2 Gd1 101.00(3) . 3_664 ? 
Bi1 Gd2 Gd1 56.08(2) 1_554 3_664 ? 
Bi1 Gd2 Gd1 97.78(4) 7_545 3_664 ? 
Bi1 Gd2 Gd1 152.15(5) 7_546 3_664 ? 
Fe1 Gd2 Gd1 49.05(3) . 3_664 ? 
Gd1 Gd2 Gd1 56.85(4) 2_544 3_664 ? 
Gd1 Gd2 Gd1 71.81(4) 3_665 3_664 ? 
Gd1 Gd2 Gd1 98.10(5) 2_545 3_664 ? 
Bi1 Gd2 Gd1 99.35(4) . 1_554 ? 
Bi1 Gd2 Gd1 55.25(2) 1_554 1_554 ? 
Bi1 Gd2 Gd1 55.25(2) 7_545 1_554 ? 
Bi1 Gd2 Gd1 99.35(4) 7_546 1_554 ? 
Fe1 Gd2 Gd1 145.00(3) . 1_554 ? 
Gd1 Gd2 Gd1 101.57(4) 2_544 1_554 ? 
Gd1 Gd2 Gd1 150.83(2) 3_665 1_554 ? 
Gd1 Gd2 Gd1 150.83(2) 2_545 1_554 ? 
Gd1 Gd2 Gd1 101.57(4) 3_664 1_554 ? 
Bi1 Gd2 Gd1 55.25(2) . . ? 
Bi1 Gd2 Gd1 99.35(4) 1_554 . ? 
Bi1 Gd2 Gd1 99.35(4) 7_545 . ? 
Bi1 Gd2 Gd1 55.25(2) 7_546 . ? 
Fe1 Gd2 Gd1 145.00(3) . . ? 
Gd1 Gd2 Gd1 150.83(2) 2_544 . ? 
Gd1 Gd2 Gd1 101.57(4) 3_665 . ? 
Gd1 Gd2 Gd1 101.57(4) 2_545 . ? 
Gd1 Gd2 Gd1 150.83(2) 3_664 . ? 
Gd1 Gd2 Gd1 70.00(5) 1_554 . ? 
Gd1 Fe1 Gd1 140.01(2) 3_665 2_544 ? 
Gd1 Fe1 Gd1 140.01(2) 3_665 1_454 ? 
Gd1 Fe1 Gd1 72.63(4) 2_544 1_454 ? 
Gd1 Fe1 Gd1 93.71(5) 3_665 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 2_544 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 1_454 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 3_665 1_455 ? 
Gd1 Fe1 Gd1 140.01(2) 2_544 1_455 ? 
Gd1 Fe1 Gd1 93.71(5) 1_454 1_455 ? 
Gd1 Fe1 Gd1 140.01(2) 3_664 1_455 ? 
Gd1 Fe1 Gd1 72.63(4) 3_665 2_545 ? 
Gd1 Fe1 Gd1 93.71(5) 2_544 2_545 ? 
Gd1 Fe1 Gd1 140.01(2) 1_454 2_545 ? 
Gd1 Fe1 Gd1 140.01(2) 3_664 2_545 ? 
Gd1 Fe1 Gd1 72.63(4) 1_455 2_545 ? 
Gd1 Fe1 Gd2 70.006(10) 3_665 . ? 
Gd1 Fe1 Gd2 70.006(10) 2_544 . ? 
Gd1 Fe1 Gd2 133.15(3) 1_454 . ? 
Gd1 Fe1 Gd2 70.006(10) 3_664 . ? 
Gd1 Fe1 Gd2 133.15(3) 1_455 . ? 
Gd1 Fe1 Gd2 70.006(10) 2_545 . ? 
Gd1 Fe1 Gd2 133.15(3) 3_665 3 ? 
Gd1 Fe1 Gd2 70.006(10) 2_544 3 ? 
Gd1 Fe1 Gd2 70.006(10) 1_454 3 ? 
Gd1 Fe1 Gd2 133.15(3) 3_664 3 ? 
Gd1 Fe1 Gd2 70.006(10) 1_455 3 ? 
Gd1 Fe1 Gd2 70.006(10) 2_545 3 ? 
Gd2 Fe1 Gd2 120.0 . 3 ? 
Gd1 Fe1 Gd2 70.006(10) 3_665 2 ? 
Gd1 Fe1 Gd2 133.15(3) 2_544 2 ? 
Gd1 Fe1 Gd2 70.006(10) 1_454 2 ? 
Gd1 Fe1 Gd2 70.006(10) 3_664 2 ? 
Gd1 Fe1 Gd2 70.006(10) 1_455 2 ? 
Gd1 Fe1 Gd2 133.15(3) 2_545 2 ? 
Gd2 Fe1 Gd2 120.0 . 2 ? 
Gd2 Fe1 Gd2 120.0 3 2 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.43 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.944 
_refine_diff_density_min   -1.513 
_refine_diff_density_rms    0.410 

###

  
data_290K 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Bi2 Fe Gd6' 
_chemical_formula_weight          1417.31 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Gd'  'Gd'  -0.1653   3.9035 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Bi'  'Bi'  -4.1077  10.2566 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Hexagonal 
_symmetry_space_group_name_H-M    P-62m 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x, y, -z' 
 '-y, x-y, -z' 
 '-x+y, -x, -z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'y, x, z' 
 'x-y, -y, z' 
 '-x, -x+y, z' 
  
_cell_length_a                    8.3663(15) 
_cell_length_b                    8.3663(15) 
_cell_length_c                    4.2399(16) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      257.01(12) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     290(2) 
_cell_measurement_reflns_used     244 
_cell_measurement_theta_min       4.81 
_cell_measurement_theta_max       21.48 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             silver
_exptl_crystal_size_max           0.03 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       . 
_exptl_crystal_density_diffrn     9.157 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              576 
_exptl_absorpt_coefficient_mu     73.495 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2091 
_exptl_absorpt_correction_T_max   0.3680 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       290(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1909 
_diffrn_reflns_av_R_equivalents   0.0743 
_diffrn_reflns_av_sigmaI/netI     0.0538 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -5 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          2.81 
_diffrn_reflns_theta_max          29.53 
_reflns_number_total              299 
_reflns_number_gt                 273 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0107P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.04(2) 
_refine_ls_number_reflns          299 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0374 
_refine_ls_R_factor_gt            0.0308 
_refine_ls_wR_factor_ref          0.0489 
_refine_ls_wR_factor_gt           0.0473 
_refine_ls_goodness_of_fit_ref    1.055 
_refine_ls_restrained_S_all       1.055 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Bi1 Bi 0.6667 0.3333 0.5000 0.0147(3) Uani 1 6 d S . . 
Gd1 Gd 0.76253(16) 0.0000 0.5000 0.0170(3) Uani 1 4 d S . . 
Gd2 Gd 0.40123(19) 0.0000 0.0000 0.0167(3) Uani 1 4 d S . . 
Fe1 Fe 0.0000 0.0000 0.0000 0.0236(16) Uani 1 12 d S . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Bi1 Gd1 3.2645(11) . ? 
Bi1 Gd1 3.2646(11) 2_655 ? 
Bi1 Gd1 3.2646(11) 3_665 ? 
Bi1 Gd2 3.3181(7) 2_656 ? 
Bi1 Gd2 3.3181(7) 2_655 ? 
Bi1 Gd2 3.3181(7) 1_556 ? 
Bi1 Gd2 3.3181(7) . ? 
Bi1 Gd2 3.3181(7) 3_666 ? 
Bi1 Gd2 3.3181(7) 3_665 ? 
Gd1 Fe1 2.9054(11) 1_656 ? 
Gd1 Fe1 2.9054(11) 1_655 ? 
Gd1 Bi1 3.2645(11) 7_546 ? 
Gd1 Gd1 3.441(2) 3_765 ? 
Gd1 Gd1 3.441(2) 2_645 ? 
Gd1 Gd2 3.6111(13) 2_656 ? 
Gd1 Gd2 3.6111(13) 3_655 ? 
Gd1 Gd2 3.6111(13) 2_655 ? 
Gd1 Gd2 3.6111(13) 3_656 ? 
Gd1 Gd2 3.6921(19) 1_556 ? 
Gd1 Gd2 3.6921(19) . ? 
Gd2 Bi1 3.3181(7) 1_554 ? 
Gd2 Bi1 3.3182(7) 7_545 ? 
Gd2 Bi1 3.3182(7) 7_546 ? 
Gd2 Fe1 3.3568(17) . ? 
Gd2 Gd1 3.6111(13) 2_544 ? 
Gd2 Gd1 3.6111(13) 3_665 ? 
Gd2 Gd1 3.6111(13) 2_545 ? 
Gd2 Gd1 3.6111(13) 3_664 ? 
Gd2 Gd1 3.6921(19) 1_554 ? 
Fe1 Gd1 2.9054(11) 3_665 ? 
Fe1 Gd1 2.9054(11) 2_544 ? 
Fe1 Gd1 2.9054(11) 1_454 ? 
Fe1 Gd1 2.9054(11) 3_664 ? 
Fe1 Gd1 2.9054(11) 1_455 ? 
Fe1 Gd1 2.9054(11) 2_545 ? 
Fe1 Gd2 3.3568(17) 3 ? 
Fe1 Gd2 3.3568(17) 2 ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Gd1 Bi1 Gd1 120.0 . 2_655 ? 
Gd1 Bi1 Gd1 120.0 . 3_665 ? 
Gd1 Bi1 Gd1 120.0 2_655 3_665 ? 
Gd1 Bi1 Gd2 66.53(3) . 2_656 ? 
Gd1 Bi1 Gd2 68.23(3) 2_655 2_656 ? 
Gd1 Bi1 Gd2 140.276(13) 3_665 2_656 ? 
Gd1 Bi1 Gd2 66.53(3) . 2_655 ? 
Gd1 Bi1 Gd2 68.23(3) 2_655 2_655 ? 
Gd1 Bi1 Gd2 140.276(12) 3_665 2_655 ? 
Gd2 Bi1 Gd2 79.42(3) 2_656 2_655 ? 
Gd1 Bi1 Gd2 68.23(3) . 1_556 ? 
Gd1 Bi1 Gd2 140.276(12) 2_655 1_556 ? 
Gd1 Bi1 Gd2 66.53(3) 3_665 1_556 ? 
Gd2 Bi1 Gd2 83.553(19) 2_656 1_556 ? 
Gd2 Bi1 Gd2 134.757(9) 2_655 1_556 ? 
Gd1 Bi1 Gd2 68.23(3) . . ? 
Gd1 Bi1 Gd2 140.276(13) 2_655 . ? 
Gd1 Bi1 Gd2 66.53(3) 3_665 . ? 
Gd2 Bi1 Gd2 134.757(9) 2_656 . ? 
Gd2 Bi1 Gd2 83.55(2) 2_655 . ? 
Gd2 Bi1 Gd2 79.42(3) 1_556 . ? 
Gd1 Bi1 Gd2 140.276(13) . 3_666 ? 
Gd1 Bi1 Gd2 66.53(3) 2_655 3_666 ? 
Gd1 Bi1 Gd2 68.23(3) 3_665 3_666 ? 
Gd2 Bi1 Gd2 83.553(19) 2_656 3_666 ? 
Gd2 Bi1 Gd2 134.757(9) 2_655 3_666 ? 
Gd2 Bi1 Gd2 83.55(2) 1_556 3_666 ? 
Gd2 Bi1 Gd2 134.756(9) . 3_666 ? 
Gd1 Bi1 Gd2 140.276(13) . 3_665 ? 
Gd1 Bi1 Gd2 66.53(3) 2_655 3_665 ? 
Gd1 Bi1 Gd2 68.23(3) 3_665 3_665 ? 
Gd2 Bi1 Gd2 134.757(9) 2_656 3_665 ? 
Gd2 Bi1 Gd2 83.553(19) 2_655 3_665 ? 
Gd2 Bi1 Gd2 134.757(9) 1_556 3_665 ? 
Gd2 Bi1 Gd2 83.55(2) . 3_665 ? 
Gd2 Bi1 Gd2 79.42(3) 3_666 3_665 ? 
Fe1 Gd1 Fe1 93.72(4) 1_656 1_655 ? 
Fe1 Gd1 Bi1 117.392(7) 1_656 7_546 ? 
Fe1 Gd1 Bi1 117.392(7) 1_655 7_546 ? 
Fe1 Gd1 Bi1 117.392(7) 1_656 . ? 
Fe1 Gd1 Bi1 117.392(7) 1_655 . ? 
Bi1 Gd1 Bi1 95.43(3) 7_546 . ? 
Fe1 Gd1 Gd1 53.687(18) 1_656 3_765 ? 
Fe1 Gd1 Gd1 53.687(17) 1_655 3_765 ? 
Bi1 Gd1 Gd1 162.284(17) 7_546 3_765 ? 
Bi1 Gd1 Gd1 102.285(17) . 3_765 ? 
Fe1 Gd1 Gd1 53.687(18) 1_656 2_645 ? 
Fe1 Gd1 Gd1 53.687(18) 1_655 2_645 ? 
Bi1 Gd1 Gd1 102.284(17) 7_546 2_645 ? 
Bi1 Gd1 Gd1 162.285(17) . 2_645 ? 
Gd1 Gd1 Gd1 60.0 3_765 2_645 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 2_656 ? 
Fe1 Gd1 Gd2 111.71(3) 1_655 2_656 ? 
Bi1 Gd1 Gd2 130.77(3) 7_546 2_656 ? 
Bi1 Gd1 Gd2 57.44(2) . 2_656 ? 
Gd1 Gd1 Gd2 61.55(2) 3_765 2_656 ? 
Gd1 Gd1 Gd2 109.18(3) 2_645 2_656 ? 
Fe1 Gd1 Gd2 111.71(3) 1_656 3_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 3_655 ? 
Bi1 Gd1 Gd2 57.44(2) 7_546 3_655 ? 
Bi1 Gd1 Gd2 130.77(3) . 3_655 ? 
Gd1 Gd1 Gd2 109.18(3) 3_765 3_655 ? 
Gd1 Gd1 Gd2 61.55(2) 2_645 3_655 ? 
Gd2 Gd1 Gd2 170.20(5) 2_656 3_655 ? 
Fe1 Gd1 Gd2 111.71(3) 1_656 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_655 2_655 ? 
Bi1 Gd1 Gd2 130.77(3) 7_546 2_655 ? 
Bi1 Gd1 Gd2 57.44(2) . 2_655 ? 
Gd1 Gd1 Gd2 61.55(2) 3_765 2_655 ? 
Gd1 Gd1 Gd2 109.18(3) 2_645 2_655 ? 
Gd2 Gd1 Gd2 71.90(3) 2_656 2_655 ? 
Gd2 Gd1 Gd2 107.23(4) 3_655 2_655 ? 
Fe1 Gd1 Gd2 60.87(2) 1_656 3_656 ? 
Fe1 Gd1 Gd2 111.71(3) 1_655 3_656 ? 
Bi1 Gd1 Gd2 57.44(2) 7_546 3_656 ? 
Bi1 Gd1 Gd2 130.77(3) . 3_656 ? 
Gd1 Gd1 Gd2 109.18(3) 3_765 3_656 ? 
Gd1 Gd1 Gd2 61.55(2) 2_645 3_656 ? 
Gd2 Gd1 Gd2 107.23(4) 2_656 3_656 ? 
Gd2 Gd1 Gd2 71.90(3) 3_655 3_656 ? 
Gd2 Gd1 Gd2 170.20(5) 2_655 3_656 ? 
Fe1 Gd1 Gd2 98.10(3) 1_656 1_556 ? 
Fe1 Gd1 Gd2 168.18(3) 1_655 1_556 ? 
Bi1 Gd1 Gd2 56.58(2) 7_546 1_556 ? 
Bi1 Gd1 Gd2 56.57(2) . 1_556 ? 
Gd1 Gd1 Gd2 135.157(16) 3_765 1_556 ? 
Gd1 Gd1 Gd2 135.157(16) 2_645 1_556 ? 
Gd2 Gd1 Gd2 74.50(2) 2_656 1_556 ? 
Gd2 Gd1 Gd2 114.02(3) 3_655 1_556 ? 
Gd2 Gd1 Gd2 114.02(3) 2_655 1_556 ? 
Gd2 Gd1 Gd2 74.50(2) 3_656 1_556 ? 
Fe1 Gd1 Gd2 168.18(3) 1_656 . ? 
Fe1 Gd1 Gd2 98.10(3) 1_655 . ? 
Bi1 Gd1 Gd2 56.58(2) 7_546 . ? 
Bi1 Gd1 Gd2 56.57(2) . . ? 
Gd1 Gd1 Gd2 135.157(16) 3_765 . ? 
Gd1 Gd1 Gd2 135.157(16) 2_645 . ? 
Gd2 Gd1 Gd2 114.02(3) 2_656 . ? 
Gd2 Gd1 Gd2 74.50(2) 3_655 . ? 
Gd2 Gd1 Gd2 74.50(2) 2_655 . ? 
Gd2 Gd1 Gd2 114.02(3) 3_656 . ? 
Gd2 Gd1 Gd2 70.09(4) 1_556 . ? 
Bi1 Gd2 Bi1 79.42(3) . 1_554 ? 
Bi1 Gd2 Bi1 151.16(5) . 7_545 ? 
Bi1 Gd2 Bi1 93.42(3) 1_554 7_545 ? 
Bi1 Gd2 Bi1 93.42(3) . 7_546 ? 
Bi1 Gd2 Bi1 151.16(5) 1_554 7_546 ? 
Bi1 Gd2 Bi1 79.42(3) 7_545 7_546 ? 
Bi1 Gd2 Fe1 104.42(3) . . ? 
Bi1 Gd2 Fe1 104.42(3) 1_554 . ? 
Bi1 Gd2 Fe1 104.42(3) 7_545 . ? 
Bi1 Gd2 Fe1 104.42(3) 7_546 . ? 
Bi1 Gd2 Gd1 152.23(5) . 2_544 ? 
Bi1 Gd2 Gd1 97.74(3) 1_554 2_544 ? 
Bi1 Gd2 Gd1 56.02(2) 7_545 2_544 ? 
Bi1 Gd2 Gd1 101.03(3) 7_546 2_544 ? 
Fe1 Gd2 Gd1 49.12(3) . 2_544 ? 
Bi1 Gd2 Gd1 56.02(2) . 3_665 ? 
Bi1 Gd2 Gd1 101.03(3) 1_554 3_665 ? 
Bi1 Gd2 Gd1 152.24(5) 7_545 3_665 ? 
Bi1 Gd2 Gd1 97.74(3) 7_546 3_665 ? 
Fe1 Gd2 Gd1 49.12(3) . 3_665 ? 
Gd1 Gd2 Gd1 98.24(5) 2_544 3_665 ? 
Bi1 Gd2 Gd1 97.74(3) . 2_545 ? 
Bi1 Gd2 Gd1 152.23(5) 1_554 2_545 ? 
Bi1 Gd2 Gd1 101.03(3) 7_545 2_545 ? 
Bi1 Gd2 Gd1 56.02(2) 7_546 2_545 ? 
Fe1 Gd2 Gd1 49.12(3) . 2_545 ? 
Gd1 Gd2 Gd1 71.90(3) 2_544 2_545 ? 
Gd1 Gd2 Gd1 56.91(4) 3_665 2_545 ? 
Bi1 Gd2 Gd1 101.03(3) . 3_664 ? 
Bi1 Gd2 Gd1 56.02(2) 1_554 3_664 ? 
Bi1 Gd2 Gd1 97.74(3) 7_545 3_664 ? 
Bi1 Gd2 Gd1 152.24(5) 7_546 3_664 ? 
Fe1 Gd2 Gd1 49.12(3) . 3_664 ? 
Gd1 Gd2 Gd1 56.91(4) 2_544 3_664 ? 
Gd1 Gd2 Gd1 71.90(3) 3_665 3_664 ? 
Gd1 Gd2 Gd1 98.24(5) 2_545 3_664 ? 
Bi1 Gd2 Gd1 55.198(19) . . ? 
Bi1 Gd2 Gd1 99.38(4) 1_554 . ? 
Bi1 Gd2 Gd1 99.38(4) 7_545 . ? 
Bi1 Gd2 Gd1 55.20(2) 7_546 . ? 
Fe1 Gd2 Gd1 144.96(2) . . ? 
Gd1 Gd2 Gd1 150.80(2) 2_544 . ? 
Gd1 Gd2 Gd1 101.46(3) 3_665 . ? 
Gd1 Gd2 Gd1 101.46(3) 2_545 . ? 
Gd1 Gd2 Gd1 150.80(2) 3_664 . ? 
Bi1 Gd2 Gd1 99.38(4) . 1_554 ? 
Bi1 Gd2 Gd1 55.198(19) 1_554 1_554 ? 
Bi1 Gd2 Gd1 55.20(2) 7_545 1_554 ? 
Bi1 Gd2 Gd1 99.38(4) 7_546 1_554 ? 
Fe1 Gd2 Gd1 144.96(2) . 1_554 ? 
Gd1 Gd2 Gd1 101.46(3) 2_544 1_554 ? 
Gd1 Gd2 Gd1 150.80(2) 3_665 1_554 ? 
Gd1 Gd2 Gd1 150.80(2) 2_545 1_554 ? 
Gd1 Gd2 Gd1 101.46(3) 3_664 1_554 ? 
Gd1 Gd2 Gd1 70.09(4) . 1_554 ? 
Gd1 Fe1 Gd1 140.014(17) 3_665 2_544 ? 
Gd1 Fe1 Gd1 140.014(17) 3_665 1_454 ? 
Gd1 Fe1 Gd1 72.63(3) 2_544 1_454 ? 
Gd1 Fe1 Gd1 93.72(4) 3_665 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 2_544 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 1_454 3_664 ? 
Gd1 Fe1 Gd1 72.63(4) 3_665 1_455 ? 
Gd1 Fe1 Gd1 140.014(18) 2_544 1_455 ? 
Gd1 Fe1 Gd1 93.72(5) 1_454 1_455 ? 
Gd1 Fe1 Gd1 140.014(18) 3_664 1_455 ? 
Gd1 Fe1 Gd1 72.63(4) 3_665 2_545 ? 
Gd1 Fe1 Gd1 93.72(5) 2_544 2_545 ? 
Gd1 Fe1 Gd1 140.014(18) 1_454 2_545 ? 
Gd1 Fe1 Gd1 140.014(18) 3_664 2_545 ? 
Gd1 Fe1 Gd1 72.63(4) 1_455 2_545 ? 
Gd1 Fe1 Gd2 70.007(9) 3_665 . ? 
Gd1 Fe1 Gd2 70.007(9) 2_544 . ? 
Gd1 Fe1 Gd2 133.14(2) 1_454 . ? 
Gd1 Fe1 Gd2 70.007(9) 3_664 . ? 
Gd1 Fe1 Gd2 133.14(2) 1_455 . ? 
Gd1 Fe1 Gd2 70.007(9) 2_545 . ? 
Gd1 Fe1 Gd2 133.14(2) 3_665 3 ? 
Gd1 Fe1 Gd2 70.007(9) 2_544 3 ? 
Gd1 Fe1 Gd2 70.007(9) 1_454 3 ? 
Gd1 Fe1 Gd2 133.14(2) 3_664 3 ? 
Gd1 Fe1 Gd2 70.007(9) 1_455 3 ? 
Gd1 Fe1 Gd2 70.007(9) 2_545 3 ? 
Gd2 Fe1 Gd2 120.0 . 3 ? 
Gd1 Fe1 Gd2 70.007(9) 3_665 2 ? 
Gd1 Fe1 Gd2 133.14(2) 2_544 2 ? 
Gd1 Fe1 Gd2 70.007(9) 1_454 2 ? 
Gd1 Fe1 Gd2 70.007(9) 3_664 2 ? 
Gd1 Fe1 Gd2 70.007(9) 1_455 2 ? 
Gd1 Fe1 Gd2 133.14(2) 2_545 2 ? 
Gd2 Fe1 Gd2 120.0 . 2 ? 
Gd2 Fe1 Gd2 120.0 3 2 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.53 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    1.463 
_refine_diff_density_min   -1.492 
_refine_diff_density_rms    0.356 
