  

data_uci20 

  

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

 ? 

; 

_chemical_name_common             ? 

_chemical_melting_point           ? 

_chemical_formula_moiety          ? 

_chemical_formula_sum 

 'C26 H34 Te U' 

_chemical_formula_weight          712.16 

  

loop_ 

 _atom_type_symbol 

 _atom_type_description 

 _atom_type_scat_dispersion_real 

 _atom_type_scat_dispersion_imag 

 _atom_type_scat_source 

 'C'  'C'   0.0033   0.0016 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'H'  'H'   0.0000   0.0000 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'Te'  'Te'  -0.5308   1.6751 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'U'  'U'  -9.6767   9.6646 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

  

_symmetry_cell_setting            Monoclinic 

_symmetry_space_group_name_H-M    P2(1)/n 

  

loop_ 

 _symmetry_equiv_pos_as_xyz 

 'x, y, z' 

 '-x+1/2, y+1/2, -z+1/2' 

 '-x, -y, -z' 

 'x-1/2, -y-1/2, z-1/2' 

  

_cell_length_a                    8.4434(13) 

_cell_length_b                    16.064(3) 

_cell_length_c                    17.729(3) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  93.046(2) 

_cell_angle_gamma                 90.00 

_cell_volume                      2401.2(6) 

_cell_formula_units_Z             4 

_cell_measurement_temperature     100(2) 

_cell_measurement_reflns_used     6191 

_cell_measurement_theta_min       2.30 

_cell_measurement_theta_max       28.14 

  

_exptl_crystal_description        block 

_exptl_crystal_colour             deep-red 

_exptl_crystal_size_max           0.30 

_exptl_crystal_size_mid           0.30 

_exptl_crystal_size_min           0.24 

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.970 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              1336 

_exptl_absorpt_coefficient_mu     7.959 

_exptl_absorpt_correction_type    multi-scan 

_exptl_absorpt_correction_T_min   0.1987 

_exptl_absorpt_correction_T_max   0.2510 

_exptl_absorpt_process_details    SADABS

  

_exptl_special_details 

; 

 ? 

; 

  

_diffrn_ambient_temperature       100(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_reflns_number             18903 

_diffrn_reflns_av_R_equivalents   0.0265 

_diffrn_reflns_av_sigmaI/netI     0.0266 

_diffrn_reflns_limit_h_min        -10 

_diffrn_reflns_limit_h_max        10 

_diffrn_reflns_limit_k_min        -20 

_diffrn_reflns_limit_k_max        20 

_diffrn_reflns_limit_l_min        -22 

_diffrn_reflns_limit_l_max        22 

_diffrn_reflns_theta_min          1.71 

_diffrn_reflns_theta_max          28.31 

_reflns_number_total              5491 

_reflns_number_gt                 4912 

_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)+(0.0370P)²+1.3000P] where P=(Fo²+2Fc²)/3' 

_atom_sites_solution_primary      direct 

_atom_sites_solution_secondary    difmap 

_atom_sites_solution_hydrogens    geom 

_refine_ls_hydrogen_treatment     constr

_refine_ls_extinction_method      none 

_refine_ls_extinction_coef        ? 

_refine_ls_number_reflns          5491 

_refine_ls_number_parameters      253 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.0279 

_refine_ls_R_factor_gt            0.0238 

_refine_ls_wR_factor_ref          0.0621 

_refine_ls_wR_factor_gt           0.0608 

_refine_ls_goodness_of_fit_ref    1.040 

_refine_ls_restrained_S_all       1.040 

_refine_ls_shift/su_max           0.016 

_refine_ls_shift/su_mean          0.002 

  

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 

U1 U 0.442889(14) 0.767012(8) 0.140660(7) 0.01538(5) Uani 1 1 d . . . 

Te1 Te 0.24820(3) 0.792384(17) 0.273082(14) 0.02792(7) Uani 1 1 d . . . 

C1 C 0.6018(4) 0.8382(2) 0.2326(2) 0.0231(8) Uani 1 1 d . . . 

C2 C 0.7476(5) 0.8778(2) 0.2479(2) 0.0276(8) Uani 1 1 d . . . 

H2A H 0.8306 0.8692 0.2146 0.033 Uiso 1 1 calc R . . 

C3 C 0.7746(5) 0.9291(3) 0.3101(2) 0.0363(10) Uani 1 1 d . . . 

H3A H 0.8744 0.9555 0.3191 0.044 Uiso 1 1 calc R . . 

C4 C 0.6539(6) 0.9413(3) 0.3591(2) 0.0388(11) Uani 1 1 d . . . 

H4A H 0.6704 0.9779 0.4009 0.047 Uiso 1 1 calc R . . 

C5 C 0.5102(6) 0.9011(3) 0.3480(2) 0.0325(9) Uani 1 1 d . . . 

H5A H 0.4297 0.9080 0.3829 0.039 Uiso 1 1 calc R . . 

C6 C 0.4844(5) 0.8495(2) 0.2842(2) 0.0248(8) Uani 1 1 d . . . 

C11 C 0.6878(4) 0.6558(2) 0.1676(2) 0.0209(7) Uani 1 1 d . . . 

C12 C 0.6336(4) 0.6427(2) 0.0912(2) 0.0214(7) Uani 1 1 d . . . 

C13 C 0.4771(4) 0.6103(2) 0.0912(2) 0.0202(7) Uani 1 1 d . . . 

C14 C 0.4359(4) 0.6021(2) 0.1674(2) 0.0205(7) Uani 1 1 d . . . 

C15 C 0.5655(4) 0.6301(2) 0.2145(2) 0.0202(7) Uani 1 1 d . . . 

C16 C 0.8541(4) 0.6796(3) 0.1942(2) 0.0285(8) Uani 1 1 d . . . 

H16A H 0.9196 0.6294 0.1996 0.043 Uiso 1 1 calc R . . 

H16B H 0.8520 0.7080 0.2430 0.043 Uiso 1 1 calc R . . 

H16C H 0.8990 0.7170 0.1571 0.043 Uiso 1 1 calc R . . 

C17 C 0.7364(4) 0.6529(3) 0.0249(2) 0.0258(8) Uani 1 1 d . . . 

H17A H 0.7946 0.6011 0.0170 0.039 Uiso 1 1 calc R . . 

H17B H 0.8119 0.6984 0.0351 0.039 Uiso 1 1 calc R . . 

H17C H 0.6697 0.6659 -0.0205 0.039 Uiso 1 1 calc R . . 

C18 C 0.3719(5) 0.5830(2) 0.0240(2) 0.0271(8) Uani 1 1 d . . . 

H18A H 0.3958 0.5250 0.0116 0.041 Uiso 1 1 calc R . . 

H18B H 0.3913 0.6186 -0.0194 0.041 Uiso 1 1 calc R . . 

H18C H 0.2604 0.5876 0.0363 0.041 Uiso 1 1 calc R . . 

C19 C 0.2841(4) 0.5635(2) 0.1916(2) 0.0276(8) Uani 1 1 d . . . 

H19A H 0.2998 0.5036 0.1994 0.041 Uiso 1 1 calc R . . 

H19B H 0.1997 0.5726 0.1524 0.041 Uiso 1 1 calc R . . 

H19C H 0.2541 0.5892 0.2389 0.041 Uiso 1 1 calc R . . 

C20 C 0.5809(5) 0.6259(3) 0.2993(2) 0.0294(9) Uani 1 1 d . . . 

H20A H 0.6269 0.5722 0.3149 0.044 Uiso 1 1 calc R . . 

H20B H 0.4759 0.6318 0.3197 0.044 Uiso 1 1 calc R . . 

H20C H 0.6500 0.6710 0.3185 0.044 Uiso 1 1 calc R . . 

C21 C 0.2664(4) 0.8367(2) 0.02447(19) 0.0190(7) Uani 1 1 d . . . 

C22 C 0.2724(4) 0.8991(2) 0.08082(19) 0.0182(7) Uani 1 1 d . . . 

C23 C 0.4308(4) 0.9284(2) 0.09040(19) 0.0197(7) Uani 1 1 d . . . 

C24 C 0.5226(4) 0.8841(2) 0.03869(19) 0.0192(7) Uani 1 1 d . . . 

C25 C 0.4207(4) 0.8276(2) -0.00275(19) 0.0189(7) Uani 1 1 d . . . 

C26 C 0.1194(4) 0.7904(3) -0.0033(2) 0.0274(8) Uani 1 1 d . . . 

H26A H 0.0663 0.8213 -0.0451 0.041 Uiso 1 1 calc R . . 

H26B H 0.0474 0.7849 0.0379 0.041 Uiso 1 1 calc R . . 

H26C H 0.1489 0.7350 -0.0209 0.041 Uiso 1 1 calc R . . 

C27 C 0.1296(4) 0.9372(3) 0.1147(2) 0.0287(9) Uani 1 1 d . . . 

H27A H 0.0901 0.9834 0.0828 0.043 Uiso 1 1 calc R . . 

H27B H 0.1593 0.9581 0.1654 0.043 Uiso 1 1 calc R . . 

H27C H 0.0463 0.8951 0.1178 0.043 Uiso 1 1 calc R . . 

C28 C 0.4848(5) 1.0010(2) 0.1384(2) 0.0283(8) Uani 1 1 d . . . 

H28A H 0.4699 1.0526 0.1094 0.042 Uiso 1 1 calc R . . 

H28B H 0.5973 0.9943 0.1537 0.042 Uiso 1 1 calc R . . 

H28C H 0.4224 1.0034 0.1834 0.042 Uiso 1 1 calc R . . 

C29 C 0.6969(4) 0.8978(3) 0.0294(2) 0.0292(9) Uani 1 1 d . . . 

H29A H 0.7109 0.9411 -0.0086 0.044 Uiso 1 1 calc R . . 

H29B H 0.7453 0.8458 0.0131 0.044 Uiso 1 1 calc R . . 

H29C H 0.7479 0.9154 0.0777 0.044 Uiso 1 1 calc R . . 

C30 C 0.4605(5) 0.7781(2) -0.0712(2) 0.0261(8) Uani 1 1 d . . . 

H30A H 0.4437 0.8125 -0.1166 0.039 Uiso 1 1 calc R . . 

H30B H 0.3921 0.7288 -0.0755 0.039 Uiso 1 1 calc R . . 

H30C H 0.5718 0.7605 -0.0662 0.039 Uiso 1 1 calc R . . 

  


  

_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 

U1 C1 2.352(4) . ? 

U1 C13 2.687(4) . ? 

U1 C14 2.692(4) . ? 

U1 C21 2.719(3) . ? 

U1 C25 2.720(3) . ? 

U1 C24 2.718(3) . ? 

U1 C15 2.735(3) . ? 

U1 C12 2.739(3) . ? 

U1 C23 2.741(4) . ? 

U1 C22 2.746(3) . ? 

U1 C11 2.755(3) . ? 

U1 C6 2.874(4) . ? 

Te1 C6 2.195(4) . ? 

C1 C2 1.399(5) . ? 

C1 C6 1.396(5) . ? 

C2 C3 1.387(6) . ? 

C3 C4 1.388(7) . ? 

C4 C5 1.379(6) . ? 

C5 C6 1.410(5) . ? 

C11 C15 1.422(5) . ? 

C11 C12 1.422(5) . ? 

C11 C16 1.506(5) . ? 

C12 C13 1.420(5) . ? 

C12 C17 1.506(5) . ? 

C13 C14 1.418(5) . ? 

C13 C18 1.513(5) . ? 

C14 C15 1.415(5) . ? 

C14 C19 1.507(5) . ? 

C15 C20 1.503(5) . ? 

C21 C25 1.421(5) . ? 

C21 C22 1.414(5) . ? 

C21 C26 1.507(5) . ? 

C22 C23 1.420(5) . ? 

C22 C27 1.505(5) . ? 

C23 C24 1.422(5) . ? 

C23 C28 1.500(5) . ? 

C24 C25 1.427(5) . ? 

C24 C29 1.505(5) . ? 

C25 C30 1.505(5) . ? 

  

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 

C1 U1 C13 127.89(12) . . ? 

C1 U1 C14 111.92(12) . . ? 

C13 U1 C14 30.57(11) . . ? 

C1 U1 C21 126.48(12) . . ? 

C13 U1 C21 101.72(11) . . ? 

C14 U1 C21 121.49(11) . . ? 

C1 U1 C25 118.83(12) . . ? 

C13 U1 C25 91.95(11) . . ? 

C14 U1 C25 121.05(11) . . ? 

C21 U1 C25 30.28(10) . . ? 

C1 U1 C24 88.41(12) . . ? 

C13 U1 C24 113.39(11) . . ? 

C14 U1 C24 143.75(11) . . ? 

C21 U1 C24 49.93(10) . . ? 

C25 U1 C24 30.42(10) . . ? 

C1 U1 C15 82.62(12) . . ? 

C13 U1 C15 50.05(10) . . ? 

C14 U1 C15 30.20(10) . . ? 

C21 U1 C15 150.72(11) . . ? 

C25 U1 C15 137.82(11) . . ? 

C24 U1 C15 140.72(10) . . ? 

C1 U1 C12 104.64(12) . . ? 

C13 U1 C12 30.32(10) . . ? 

C14 U1 C12 50.03(11) . . ? 

C21 U1 C12 111.45(11) . . ? 

C25 U1 C12 88.53(11) . . ? 

C24 U1 C12 96.96(11) . . ? 

C15 U1 C12 49.67(11) . . ? 

C1 U1 C23 77.03(12) . . ? 

C13 U1 C23 141.54(11) . . ? 

C14 U1 C23 170.71(11) . . ? 

C21 U1 C23 49.82(10) . . ? 

C25 U1 C23 50.06(11) . . ? 

C24 U1 C23 30.19(10) . . ? 

C15 U1 C23 157.32(10) . . ? 

C12 U1 C23 126.72(11) . . ? 

C1 U1 C22 99.22(12) . . ? 

C13 U1 C22 131.42(11) . . ? 

C14 U1 C22 144.34(11) . . ? 

C21 U1 C22 29.99(10) . . ? 

C25 U1 C22 49.71(10) . . ? 

C24 U1 C22 49.58(10) . . ? 

C15 U1 C22 169.70(10) . . ? 

C12 U1 C22 138.16(10) . . ? 

C23 U1 C22 30.00(10) . . ? 

C1 U1 C11 78.43(12) . . ? 

C13 U1 C11 49.92(10) . . ? 

C14 U1 C11 49.83(10) . . ? 

C21 U1 C11 140.77(11) . . ? 

C25 U1 C11 114.08(11) . . ? 

C24 U1 C11 110.72(10) . . ? 

C15 U1 C11 30.01(10) . . ? 

C12 U1 C11 30.01(10) . . ? 

C23 U1 C11 133.15(10) . . ? 

C22 U1 C11 160.29(10) . . ? 

C1 U1 C6 28.84(12) . . ? 

C13 U1 C6 135.31(10) . . ? 

C14 U1 C6 107.51(11) . . ? 

C21 U1 C6 121.12(11) . . ? 

C25 U1 C6 131.41(11) . . ? 

C24 U1 C6 104.28(11) . . ? 

C15 U1 C6 85.52(11) . . ? 

C12 U1 C6 125.02(11) . . ? 

C23 U1 C6 81.50(10) . . ? 

C22 U1 C6 91.28(10) . . ? 

C11 U1 C6 95.19(11) . . ? 

C6 Te1 U1 65.73(10) . . ? 

C2 C1 C6 117.5(3) . . ? 

C2 C1 U1 145.0(3) . . ? 

C6 C1 U1 96.8(2) . . ? 

C3 C2 C1 122.0(4) . . ? 

C4 C3 C2 119.2(4) . . ? 

C5 C4 C3 120.9(4) . . ? 

C4 C5 C6 119.2(4) . . ? 

C1 C6 C5 121.2(4) . . ? 

C1 C6 Te1 124.1(3) . . ? 

C5 C6 Te1 114.7(3) . . ? 

C1 C6 U1 54.4(2) . . ? 

C5 C6 U1 171.1(3) . . ? 

Te1 C6 U1 70.14(10) . . ? 

C15 C11 C12 107.9(3) . . ? 

C15 C11 C16 125.8(3) . . ? 

C12 C11 C16 125.7(3) . . ? 

C15 C11 U1 74.24(19) . . ? 

C12 C11 U1 74.4(2) . . ? 

C16 C11 U1 124.7(2) . . ? 

C13 C12 C11 107.9(3) . . ? 

C13 C12 C17 128.0(3) . . ? 

C11 C12 C17 123.8(3) . . ? 

C13 C12 U1 72.8(2) . . ? 

C11 C12 U1 75.6(2) . . ? 

C17 C12 U1 122.9(2) . . ? 

C12 C13 C14 108.1(3) . . ? 

C12 C13 C18 127.8(3) . . ? 

C14 C13 C18 124.0(3) . . ? 

C12 C13 U1 76.9(2) . . ? 

C14 C13 U1 74.94(19) . . ? 

C18 C13 U1 117.4(2) . . ? 

C15 C14 C13 108.2(3) . . ? 

C15 C14 C19 127.3(3) . . ? 

C13 C14 C19 124.4(3) . . ? 

C15 C14 U1 76.6(2) . . ? 

C13 C14 U1 74.49(19) . . ? 

C19 C14 U1 118.8(2) . . ? 

C14 C15 C11 108.1(3) . . ? 

C14 C15 C20 126.8(3) . . ? 

C11 C15 C20 124.8(3) . . ? 

C14 C15 U1 73.2(2) . . ? 

C11 C15 U1 75.8(2) . . ? 

C20 C15 U1 121.7(2) . . ? 

C25 C21 C22 108.3(3) . . ? 

C25 C21 C26 126.3(3) . . ? 

C22 C21 C26 125.4(3) . . ? 

C25 C21 U1 74.90(19) . . ? 

C22 C21 U1 76.06(19) . . ? 

C26 C21 U1 116.9(2) . . ? 

C21 C22 C23 108.5(3) . . ? 

C21 C22 C27 124.8(3) . . ? 

C23 C22 C27 126.0(3) . . ? 

C21 C22 U1 73.95(19) . . ? 

C23 C22 U1 74.82(19) . . ? 

C27 C22 U1 125.1(2) . . ? 

C22 C23 C24 107.4(3) . . ? 

C22 C23 C28 125.5(3) . . ? 

C24 C23 C28 126.5(3) . . ? 

C22 C23 U1 75.2(2) . . ? 

C24 C23 U1 74.02(19) . . ? 

C28 C23 U1 123.1(2) . . ? 

C23 C24 C25 108.4(3) . . ? 

C23 C24 C29 124.5(3) . . ? 

C25 C24 C29 127.1(3) . . ? 

C23 C24 U1 75.79(19) . . ? 

C25 C24 U1 74.84(19) . . ? 

C29 C24 U1 116.9(2) . . ? 

C21 C25 C24 107.4(3) . . ? 

C21 C25 C30 125.2(3) . . ? 

C24 C25 C30 126.7(3) . . ? 

C21 C25 U1 74.82(19) . . ? 

C24 C25 U1 74.73(19) . . ? 

C30 C25 U1 123.9(2) . . ? 

  

_diffrn_measured_fraction_theta_max    0.957 

_diffrn_reflns_theta_full              25.00 

_diffrn_measured_fraction_theta_full   0.997 

_refine_diff_density_max    1.863 

_refine_diff_density_min   -0.814 

_refine_diff_density_rms    0.128 

