 
data_s 
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ag0.58 Ca2 Mn0.71 Sb2' 
_chemical_formula_weight          425.23 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ca'  'Ca'   0.2262   0.3064 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ag'  'Ag'  -0.8971   1.1015 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sb'  'Sb'  -0.5866   1.5461 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       hexagonal 
_space_group_IT_number            186 
_space_group_name_H-M_alt         'P 63 m c' 
_space_group_name_Hall            'P 6c -2c' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z+1/2' 
 'x-y, -y, z+1/2' 
 '-x, -x+y, z+1/2' 
  
_cell_length_a                    4.6848(6) 
_cell_length_b                    4.6848(6) 
_cell_length_c                    7.7443(18) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      147.20(5) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     649 
_cell_measurement_theta_min       5.02 
_cell_measurement_theta_max       27.33 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     4.797 
_exptl_crystal_F_000              187 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.080 
_exptl_crystal_size_mid           0.070 
_exptl_crystal_size_min           0.050 
_exptl_absorpt_coefficient_mu     14.080 
_shelx_estimated_absorpt_T_min    0.399 
_shelx_estimated_absorpt_T_max    0.540 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6152 
_exptl_absorpt_correction_T_max   0.7455
_exptl_absorpt_process_details    ? 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             779 
_diffrn_reflns_av_unetI/netI      0.0127 
_diffrn_reflns_av_R_equivalents   0.0165 
_diffrn_reflns_limit_h_min        -4 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        6 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          5.025 
_diffrn_reflns_theta_max          27.327 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.994 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              153 
_reflns_number_gt                 147 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.843 
_reflns_Friedel_fraction_max      0.986 
_reflns_Friedel_fraction_full     1.000 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
; 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Refined as a 2-component inversion twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0193P)²+3.0001P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)' 
_refine_ls_extinction_coef        0.12(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.1(7) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          153 
_refine_ls_number_parameters      14 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0350 
_refine_ls_R_factor_gt            0.0319 
_refine_ls_wR_factor_ref          0.0785 
_refine_ls_wR_factor_gt           0.0746 
_refine_ls_goodness_of_fit_ref    1.340 
_refine_ls_restrained_S_all       1.330 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ca Ca 0.000000 0.000000 -0.0002(11) 0.063(3) Uani 1 6 d S T P . . 
Mn Mn 0.666667 0.333333 0.1631(10) 0.034(3) Uani 0.355(13) 6 d S T P . . 
Ag Ag 0.666667 0.333333 0.1631(10) 0.034(3) Uani 0.29(3) 6 d S T P . . 
Sb Sb 0.333333 0.666667 0.25381(2) 0.0262(10) Uani 1 6 d S T P . . 
  
  
_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 
Ca Mn 2.986(5) 1_455 ? 
Ca Mn 2.986(5) . ? 
Ca Mn 2.986(5) 1_445 ? 
Ca Sb 3.308(5) 4_564 ? 
Ca Sb 3.308(5) 4_554 ? 
Ca Sb 3.308(5) 4_664 ? 
Ca Sb 3.344(5) 1_545 ? 
Ca Sb 3.344(5) 1_445 ? 
Ca Sb 3.344(5) . ? 
Ca Mn 3.757(9) 4_654 ? 
Ca Mn 3.757(9) 4_554 ? 
Mn Sb 2.794(2) 1_655 ? 
Mn Sb 2.794(2) 1_545 ? 
Mn Sb 2.795(2) . ? 
Mn Sb 3.170(8) 4_664 ? 
  
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 
Mn Ca Mn 103.4(3) 1_455 . ? 
Mn Ca Mn 103.4(3) 1_455 1_445 ? 
Mn Ca Mn 103.4(3) . 1_445 ? 
Mn Ca Sb 60.22(15) 1_455 4_564 ? 
Mn Ca Sb 127.89(9) . 4_564 ? 
Mn Ca Sb 127.89(9) 1_445 4_564 ? 
Mn Ca Sb 127.89(9) 1_455 4_554 ? 
Mn Ca Sb 127.89(9) . 4_554 ? 
Mn Ca Sb 60.22(15) 1_445 4_554 ? 
Sb Ca Sb 90.15(17) 4_564 4_554 ? 
Mn Ca Sb 127.89(9) 1_455 4_664 ? 
Mn Ca Sb 60.22(15) . 4_664 ? 
Mn Ca Sb 127.89(9) 1_445 4_664 ? 
Sb Ca Sb 90.15(17) 4_564 4_664 ? 
Sb Ca Sb 90.15(17) 4_554 4_664 ? 
Mn Ca Sb 118.9(3) 1_455 1_545 ? 
Mn Ca Sb 52.02(11) . 1_545 ? 
Mn Ca Sb 52.02(11) 1_445 1_545 ? 
Sb Ca Sb 179.1(2) 4_564 1_545 ? 
Sb Ca Sb 90.464(10) 4_554 1_545 ? 
Sb Ca Sb 90.464(10) 4_664 1_545 ? 
Mn Ca Sb 52.02(11) 1_455 1_445 ? 
Mn Ca Sb 118.9(3) . 1_445 ? 
Mn Ca Sb 52.02(11) 1_445 1_445 ? 
Sb Ca Sb 90.464(10) 4_564 1_445 ? 
Sb Ca Sb 90.464(10) 4_554 1_445 ? 
Sb Ca Sb 179.1(2) 4_664 1_445 ? 
Sb Ca Sb 88.92(17) 1_545 1_445 ? 
Mn Ca Sb 52.02(11) 1_455 . ? 
Mn Ca Sb 52.02(11) . . ? 
Mn Ca Sb 118.9(3) 1_445 . ? 
Sb Ca Sb 90.464(11) 4_564 . ? 
Sb Ca Sb 179.1(2) 4_554 . ? 
Sb Ca Sb 90.464(10) 4_664 . ? 
Sb Ca Sb 88.92(17) 1_545 . ? 
Sb Ca Sb 88.92(17) 1_445 . ? 
Mn Ca Mn 161.1(4) 1_455 4_654 ? 
Mn Ca Mn 88.16(9) . 4_654 ? 
Mn Ca Mn 88.16(9) 1_445 4_654 ? 
Sb Ca Mn 100.9(2) 4_564 4_654 ? 
Sb Ca Mn 46.05(8) 4_554 4_654 ? 
Sb Ca Mn 46.05(8) 4_664 4_654 ? 
Sb Ca Mn 79.98(9) 1_545 4_654 ? 
Sb Ca Mn 134.37(4) 1_445 4_654 ? 
Sb Ca Mn 134.37(4) . 4_654 ? 
Mn Ca Mn 88.16(9) 1_455 4_554 ? 
Mn Ca Mn 161.1(4) . 4_554 ? 
Mn Ca Mn 88.16(9) 1_445 4_554 ? 
Sb Ca Mn 46.05(8) 4_564 4_554 ? 
Sb Ca Mn 46.06(8) 4_554 4_554 ? 
Sb Ca Mn 100.9(2) 4_664 4_554 ? 
Sb Ca Mn 134.37(4) 1_545 4_554 ? 
Sb Ca Mn 79.98(9) 1_445 4_554 ? 
Sb Ca Mn 134.37(4) . 4_554 ? 
Mn Ca Mn 77.1(2) 4_654 4_554 ? 
Sb Mn Sb 113.91(13) 1_655 1_545 ? 
Sb Mn Sb 113.90(13) 1_655 . ? 
Sb Mn Sb 113.90(13) 1_545 . ? 
Sb Mn Ca 70.61(7) 1_655 1_655 ? 
Sb Mn Ca 70.61(7) 1_545 1_655 ? 
Sb Mn Ca 169.5(4) . 1_655 ? 
Sb Mn Ca 169.5(4) 1_655 . ? 
Sb Mn Ca 70.61(7) 1_545 . ? 
Sb Mn Ca 70.61(7) . . ? 
Ca Mn Ca 103.4(3) 1_655 . ? 
Sb Mn Ca 70.61(7) 1_655 1_665 ? 
Sb Mn Ca 169.5(4) 1_545 1_665 ? 
Sb Mn Ca 70.61(7) . 1_665 ? 
Ca Mn Ca 103.4(3) 1_655 1_665 ? 
Ca Mn Ca 103.4(3) . 1_665 ? 
Sb Mn Sb 104.56(16) 1_655 4_664 ? 
Sb Mn Sb 104.56(16) 1_545 4_664 ? 
Sb Mn Sb 104.56(16) . 4_664 ? 
Ca Mn Sb 64.9(2) 1_655 4_664 ? 
Ca Mn Sb 64.9(2) . 4_664 ? 
Ca Mn Sb 64.9(2) 1_665 4_664 ? 
Sb Mn Ca 58.48(9) 1_655 4_655 ? 
Sb Mn Ca 58.48(9) 1_545 4_655 ? 
Sb Mn Ca 121.5(3) . 4_655 ? 
Ca Mn Ca 69.01(8) 1_655 4_655 ? 
Ca Mn Ca 128.32(14) . 4_655 ? 
Ca Mn Ca 128.32(14) 1_665 4_655 ? 
Sb Mn Ca 133.95(14) 4_664 4_655 ? 
Sb Mn Ca 58.48(9) 1_655 4_665 ? 
Sb Mn Ca 121.5(3) 1_545 4_665 ? 
Sb Mn Ca 58.48(9) . 4_665 ? 
Ca Mn Ca 128.32(14) 1_655 4_665 ? 
Ca Mn Ca 128.32(14) . 4_665 ? 
Ca Mn Ca 69.01(8) 1_665 4_665 ? 
Sb Mn Ca 133.95(14) 4_664 4_665 ? 
Ca Mn Ca 77.1(2) 4_655 4_665 ? 
Sb Mn Ca 121.5(3) 1_655 4 ? 
Sb Mn Ca 58.48(9) 1_545 4 ? 
Sb Mn Ca 58.48(9) . 4 ? 
Ca Mn Ca 128.32(14) 1_655 4 ? 
Ca Mn Ca 69.01(8) . 4 ? 
Ca Mn Ca 128.32(14) 1_665 4 ? 
Sb Mn Ca 133.95(14) 4_664 4 ? 
Ca Mn Ca 77.1(2) 4_655 4 ? 
Ca Mn Ca 77.1(2) 4_665 4 ? 
Mn Sb Mn 113.91(13) 1_455 1_565 ? 
Mn Sb Mn 113.90(13) 1_455 . ? 
Mn Sb Mn 113.90(13) 1_565 . ? 
Mn Sb Mn 104.56(16) 1_455 4_665 ? 
Mn Sb Mn 104.56(16) 1_565 4_665 ? 
Mn Sb Mn 104.56(16) . 4_665 ? 
Mn Sb Ca 75.47(14) 1_455 4_565 ? 
Mn Sb Ca 75.47(14) 1_565 4_565 ? 
Mn Sb Ca 159.40(18) . 4_565 ? 
Mn Sb Ca 54.84(12) 4_665 4_565 ? 
Mn Sb Ca 159.40(18) 1_455 4_665 ? 
Mn Sb Ca 75.47(14) 1_565 4_665 ? 
Mn Sb Ca 75.47(14) . 4_665 ? 
Mn Sb Ca 54.84(12) 4_665 4_665 ? 
Ca Sb Ca 90.15(17) 4_565 4_665 ? 
Mn Sb Ca 75.47(14) 1_455 4 ? 
Mn Sb Ca 159.40(18) 1_565 4 ? 
Mn Sb Ca 75.47(14) . 4 ? 
Mn Sb Ca 54.84(12) 4_665 4 ? 
Ca Sb Ca 90.15(17) 4_565 4 ? 
Ca Sb Ca 90.15(17) 4_665 4 ? 
Mn Sb Ca 57.37(9) 1_455 1_565 ? 
Mn Sb Ca 57.37(9) 1_565 1_565 ? 
Mn Sb Ca 129.42(18) . 1_565 ? 
Mn Sb Ca 126.03(12) 4_665 1_565 ? 
Ca Sb Ca 71.185(15) 4_565 1_565 ? 
Ca Sb Ca 132.012(7) 4_665 1_565 ? 
Ca Sb Ca 132.012(6) 4 1_565 ? 
Mn Sb Ca 57.37(9) 1_455 . ? 
Mn Sb Ca 129.42(18) 1_565 . ? 
Mn Sb Ca 57.37(9) . . ? 
Mn Sb Ca 126.03(12) 4_665 . ? 
Ca Sb Ca 132.012(6) 4_565 . ? 
Ca Sb Ca 132.012(6) 4_665 . ? 
Ca Sb Ca 71.185(15) 4 . ? 
Ca Sb Ca 88.92(17) 1_565 . ? 
Mn Sb Ca 129.42(18) 1_455 1_665 ? 
Mn Sb Ca 57.37(9) 1_565 1_665 ? 
Mn Sb Ca 57.37(9) . 1_665 ? 
Mn Sb Ca 126.03(12) 4_665 1_665 ? 
Ca Sb Ca 132.012(7) 4_565 1_665 ? 
Ca Sb Ca 71.185(15) 4_665 1_665 ? 
Ca Sb Ca 132.012(7) 4 1_665 ? 
Ca Sb Ca 88.92(17) 1_565 1_665 ? 
Ca Sb Ca 88.92(17) . 1_665 ? 
  
_refine_diff_density_max    1.824 
_refine_diff_density_min   -1.546 
_refine_diff_density_rms    0.238 
  
  
  
# start Validation Reply Form
_vrf_PLAT090_s
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.93 Note
RESPONSE: In order to deal with the highly disordered parts of the structure, 
a large number of restrains have been performed on it, which has a great 
influence on the value of the data/parameter ratio.
;
# end Validation Reply Form