# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1386 data_(4-CH3C6H4COTe)2Pt(PEt3)2 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Oct 23 18:36:51 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 924.89 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H44 O2 P2 Pt Te2 ' _chemical_formula_moiety 'C28 H44 O2 P2 Pt Te2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.216(6) _cell_length_b 12.072(4) _cell_length_c 14.533(3) _cell_angle_alpha 90 _cell_angle_beta 96.57(3) _cell_angle_gamma 90 _cell_volume 1606.3(9) _cell_formula_units_Z 2 _cell_measurement_temperature 193.2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10.8 _cell_measurement_theta_max 13.6 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.110 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.090 _exptl_crystal_density_diffrn 1.912 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880.00 _exptl_absorpt_coefficient_mu 6.252 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.567 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 193.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.31 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4114 _reflns_number_total 3882 _reflns_number_gt 1428 _reflns_observed_expression >3.0sigma(I) _diffrn_reflns_av_R_equivalents 0.116 _diffrn_reflns_av_sigmaI/netI 0.244 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00640 _diffrn_orient_matrix_UB_12 0.03839 _diffrn_orient_matrix_UB_13 -0.06037 _diffrn_orient_matrix_UB_21 -0.00582 _diffrn_orient_matrix_UB_22 0.07339 _diffrn_orient_matrix_UB_23 0.03129 _diffrn_orient_matrix_UB_31 0.10888 _diffrn_orient_matrix_UB_32 0.00167 _diffrn_orient_matrix_UB_33 0.01317 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Pt' 'Pt' -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Te' 'Te' -0.531 1.675 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.5000 0.0000 0.0000 0.0278(3) Uani 1.00 d S . . Te Te 0.3184(2) 0.1083(1) -0.1210(1) 0.0363(5) Uani 1.00 d . . . P P 0.3414(7) 0.0402(5) 0.1078(4) 0.041(2) Uani 1.00 d . . . O O 0.219(2) -0.122(1) -0.1480(10) 0.049(5) Uani 1.00 d . . . C(1) C 0.082(2) -0.011(2) -0.262(1) 0.033(6) Uani 1.00 d . . . C(2) C 0.043(2) 0.099(2) -0.290(1) 0.034(6) Uani 1.00 d . . . C(3) C -0.062(2) 0.114(2) -0.366(1) 0.030(6) Uani 1.00 d . . . C(4) C -0.134(3) 0.024(2) -0.416(1) 0.049(8) Uani 1.00 d . . . C(5) C -0.090(3) -0.082(2) -0.381(1) 0.037(7) Uani 1.00 d . . . C(6) C 0.017(3) -0.096(2) -0.309(2) 0.050(8) Uani 1.00 d . . . C(7) C 0.191(2) -0.029(2) -0.180(1) 0.042(7) Uani 1.00 d . . . C(8) C -0.251(3) 0.044(2) -0.490(2) 0.068(9) Uani 1.00 d . . . C(9) C 0.292(3) 0.190(2) 0.116(2) 0.072(10) Uani 1.00 d . . . C(10) C 0.419(4) 0.267(2) 0.111(2) 0.10(1) Uani 1.00 d . . . C(11) C 0.171(3) -0.028(2) 0.078(1) 0.070(10) Uani 1.00 d . . . C(12) C 0.186(3) -0.156(3) 0.079(2) 0.09(1) Uani 1.00 d . . . C(13) C 0.382(2) -0.003(2) 0.231(1) 0.056(7) Uani 1.00 d . . . C(14) C 0.483(3) 0.074(2) 0.292(1) 0.061(8) Uani 1.00 d . . . H(1) H 0.0860 0.1610 -0.2574 0.0409 Uiso 1.00 calc . . . H(2) H -0.0871 0.1857 -0.3848 0.0383 Uiso 1.00 calc . . . H(3) H -0.1400 -0.1449 -0.4089 0.0522 Uiso 1.00 calc . . . H(4) H 0.0446 -0.1691 -0.2922 0.0594 Uiso 1.00 calc . . . H(5) H -0.3443 0.0061 -0.4730 0.0800 Uiso 1.00 calc . . . H(6) H -0.2349 0.0025 -0.5466 0.0800 Uiso 1.00 calc . . . H(7) H -0.2739 0.1148 -0.5037 0.0800 Uiso 1.00 calc . . . H(8) H 0.2174 0.2048 0.0648 0.0939 Uiso 1.00 calc . . . H(9) H 0.2539 0.2013 0.1716 0.0939 Uiso 1.00 calc . . . H(10) H 0.4631 0.2558 0.0495 0.1433 Uiso 1.00 calc . . . H(11) H 0.3957 0.3425 0.1110 0.1433 Uiso 1.00 calc . . . H(12) H 0.4999 0.2519 0.1564 0.1433 Uiso 1.00 calc . . . H(13) H 0.1347 -0.0033 0.0170 0.0835 Uiso 1.00 calc . . . H(14) H 0.1079 -0.0053 0.1204 0.0835 Uiso 1.00 calc . . . H(15) H 0.2486 -0.1742 0.0344 0.1204 Uiso 1.00 calc . . . H(16) H 0.0909 -0.1830 0.0612 0.1204 Uiso 1.00 calc . . . H(17) H 0.2222 -0.1761 0.1379 0.1204 Uiso 1.00 calc . . . H(18) H 0.4230 -0.0746 0.2313 0.0670 Uiso 1.00 calc . . . H(19) H 0.2908 -0.0056 0.2559 0.0670 Uiso 1.00 calc . . . H(20) H 0.5758 0.0768 0.2678 0.0755 Uiso 1.00 calc . . . H(21) H 0.4434 0.1444 0.2939 0.0755 Uiso 1.00 calc . . . H(22) H 0.4988 0.0427 0.3530 0.0755 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0266(7) 0.0283(5) 0.0291(6) 0.0032(8) 0.0054(5) 0.0022(7) Te 0.037(1) 0.0333(8) 0.0374(9) 0.0046(8) -0.0003(7) 0.0040(7) P 0.039(4) 0.053(4) 0.032(3) 0.007(3) 0.007(3) 0.004(3) O 0.06(1) 0.032(9) 0.06(1) 0.000(9) 0.023(9) 0.003(8) C(1) 0.01(1) 0.03(1) 0.05(1) -0.02(1) 0.005(9) -0.01(1) C(2) 0.04(1) 0.04(1) 0.02(1) -0.01(1) -0.021(9) 0.008(10) C(3) 0.01(1) 0.03(1) 0.05(1) -0.01(1) 0.006(10) -0.01(1) C(4) 0.05(2) 0.05(2) 0.05(1) -0.01(1) 0.01(1) -0.01(1) C(5) 0.05(2) 0.02(1) 0.05(1) -0.01(1) 0.01(1) -0.008(10) C(6) 0.04(2) 0.05(2) 0.06(2) -0.01(1) 0.00(1) 0.02(1) C(7) 0.03(1) 0.03(1) 0.06(2) -0.01(1) 0.00(1) 0.00(1) C(8) 0.05(2) 0.10(2) 0.05(2) 0.00(2) -0.02(1) 0.01(1) C(9) 0.10(2) 0.06(2) 0.06(2) 0.06(2) 0.02(2) 0.00(1) C(10) 0.16(3) 0.06(2) 0.05(2) 0.01(2) -0.03(2) -0.01(1) C(11) 0.05(2) 0.11(3) 0.05(1) -0.01(2) 0.01(1) 0.02(2) C(12) 0.09(2) 0.12(3) 0.07(2) -0.08(2) -0.01(2) 0.00(2) C(13) 0.06(2) 0.05(1) 0.05(1) 0.03(2) 0.02(1) 0.01(2) C(14) 0.09(2) 0.06(2) 0.03(1) 0.03(2) 0.00(1) -0.02(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1428 _refine_ls_number_parameters 160 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0514 _refine_ls_wR_factor_gt 0.0514 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.235 _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.17 _refine_diff_density_max 1.06 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Te 2.632(2) 1_555 1_555 yes Pt Te 2.632(2) 1_555 3_655 yes Pt P 2.313(6) 1_555 1_555 yes Pt P 2.313(6) 1_555 3_655 yes Te C(7) 2.15(2) 1_555 1_555 yes P C(9) 1.87(2) 1_555 1_555 yes P C(11) 1.78(3) 1_555 1_555 yes P C(13) 1.86(2) 1_555 1_555 yes O C(7) 1.23(2) 1_555 1_555 yes C(1) C(2) 1.42(3) 1_555 1_555 yes C(1) C(6) 1.34(3) 1_555 1_555 yes C(1) C(7) 1.48(3) 1_555 1_555 yes C(2) C(3) 1.40(3) 1_555 1_555 yes C(2) H(1) 0.946 1_555 1_555 no C(3) C(4) 1.42(3) 1_555 1_555 yes C(3) H(2) 0.929 1_555 1_555 no C(4) C(5) 1.42(3) 1_555 1_555 yes C(4) C(8) 1.46(3) 1_555 1_555 yes C(5) C(6) 1.36(3) 1_555 1_555 yes C(5) H(3) 0.952 1_555 1_555 no C(6) H(4) 0.943 1_555 1_555 no C(8) H(5) 1.035 1_555 1_555 no C(8) H(6) 0.987 1_555 1_555 no C(8) H(7) 0.893 1_555 1_555 no C(9) C(10) 1.51(4) 1_555 1_555 yes C(9) H(8) 0.970 1_555 1_555 no C(9) H(9) 0.925 1_555 1_555 no C(10) H(10) 1.027 1_555 1_555 no C(10) H(11) 0.936 1_555 1_555 no C(10) H(12) 0.957 1_555 1_555 no C(11) C(12) 1.55(4) 1_555 1_555 yes C(11) H(13) 0.959 1_555 1_555 no C(11) H(14) 0.939 1_555 1_555 no C(12) H(15) 0.944 1_555 1_555 no C(12) H(16) 0.946 1_555 1_555 no C(12) H(17) 0.911 1_555 1_555 no C(13) C(14) 1.52(3) 1_555 1_555 yes C(13) H(18) 0.946 1_555 1_555 no C(13) H(19) 0.954 1_555 1_555 no C(14) H(20) 0.957 1_555 1_555 no C(14) H(21) 0.934 1_555 1_555 no C(14) H(22) 0.961 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Te Pt Te 180.0000(1) 1_555 1_555 3_655 yes Te Pt P 86.9(1) 1_555 1_555 1_555 yes Te Pt P 93.1(1) 1_555 1_555 3_655 yes Te Pt P 93.1(1) 3_655 1_555 1_555 yes Te Pt P 86.9(1) 3_655 1_555 3_655 yes P Pt P 180.0 1_555 1_555 3_655 yes Pt Te C(7) 99.3(6) 1_555 1_555 1_555 yes Pt P C(9) 115.2(9) 1_555 1_555 1_555 yes Pt P C(11) 110.2(8) 1_555 1_555 1_555 yes Pt P C(13) 121.3(7) 1_555 1_555 1_555 yes C(9) P C(11) 104(1) 1_555 1_555 1_555 yes C(9) P C(13) 103(1) 1_555 1_555 1_555 yes C(11) P C(13) 100(1) 1_555 1_555 1_555 yes C(2) C(1) C(6) 119(1) 1_555 1_555 1_555 yes C(2) C(1) C(7) 119(1) 1_555 1_555 1_555 yes C(6) C(1) C(7) 121(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 118(1) 1_555 1_555 1_555 yes C(1) C(2) H(1) 121(1) 1_555 1_555 1_555 no C(3) C(2) H(1) 120(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 122(2) 1_555 1_555 1_555 yes C(2) C(3) H(2) 118(1) 1_555 1_555 1_555 no C(4) C(3) H(2) 118(2) 1_555 1_555 1_555 no C(3) C(4) C(5) 114(1) 1_555 1_555 1_555 yes C(3) C(4) C(8) 120(2) 1_555 1_555 1_555 yes C(5) C(4) C(8) 124(2) 1_555 1_555 1_555 yes C(4) C(5) C(6) 122(1) 1_555 1_555 1_555 yes C(4) C(5) H(3) 117(2) 1_555 1_555 1_555 no C(6) C(5) H(3) 119(2) 1_555 1_555 1_555 no C(1) C(6) C(5) 122(2) 1_555 1_555 1_555 yes C(1) C(6) H(4) 119(2) 1_555 1_555 1_555 no C(5) C(6) H(4) 117(2) 1_555 1_555 1_555 no Te C(7) O 117(1) 1_555 1_555 1_555 yes Te C(7) C(1) 120(1) 1_555 1_555 1_555 yes O C(7) C(1) 121(1) 1_555 1_555 1_555 yes C(4) C(8) H(5) 108(2) 1_555 1_555 1_555 no C(4) C(8) H(6) 111(2) 1_555 1_555 1_555 no C(4) C(8) H(7) 117(2) 1_555 1_555 1_555 no H(5) C(8) H(6) 100(2) 1_555 1_555 1_555 no H(5) C(8) H(7) 106(2) 1_555 1_555 1_555 no H(6) C(8) H(7) 111(2) 1_555 1_555 1_555 no P C(9) C(10) 113(1) 1_555 1_555 1_555 yes P C(9) H(8) 106(1) 1_555 1_555 1_555 no P C(9) H(9) 108(1) 1_555 1_555 1_555 no C(10) C(9) H(8) 109(2) 1_555 1_555 1_555 no C(10) C(9) H(9) 108(2) 1_555 1_555 1_555 no H(8) C(9) H(9) 109(2) 1_555 1_555 1_555 no C(9) C(10) H(10) 110(2) 1_555 1_555 1_555 no C(9) C(10) H(11) 114(3) 1_555 1_555 1_555 no C(9) C(10) H(12) 113(2) 1_555 1_555 1_555 no H(10) C(10) H(11) 104(2) 1_555 1_555 1_555 no H(10) C(10) H(12) 102(3) 1_555 1_555 1_555 no H(11) C(10) H(12) 110(2) 1_555 1_555 1_555 no P C(11) C(12) 112(1) 1_555 1_555 1_555 yes P C(11) H(13) 106(1) 1_555 1_555 1_555 no P C(11) H(14) 107(2) 1_555 1_555 1_555 no C(12) C(11) H(13) 110(2) 1_555 1_555 1_555 no C(12) C(11) H(14) 110(2) 1_555 1_555 1_555 no H(13) C(11) H(14) 109(2) 1_555 1_555 1_555 no C(11) C(12) H(15) 106(2) 1_555 1_555 1_555 no C(11) C(12) H(16) 105(3) 1_555 1_555 1_555 no C(11) C(12) H(17) 107(2) 1_555 1_555 1_555 no H(15) C(12) H(16) 110(2) 1_555 1_555 1_555 no H(15) C(12) H(17) 113(3) 1_555 1_555 1_555 no H(16) C(12) H(17) 113(2) 1_555 1_555 1_555 no P C(13) C(14) 115(1) 1_555 1_555 1_555 yes P C(13) H(18) 107(1) 1_555 1_555 1_555 no P C(13) H(19) 107(1) 1_555 1_555 1_555 no C(14) C(13) H(18) 109(2) 1_555 1_555 1_555 no C(14) C(13) H(19) 107(2) 1_555 1_555 1_555 no H(18) C(13) H(19) 109(2) 1_555 1_555 1_555 no C(13) C(14) H(20) 109(1) 1_555 1_555 1_555 no C(13) C(14) H(21) 110(2) 1_555 1_555 1_555 no C(13) C(14) H(22) 108(2) 1_555 1_555 1_555 no H(20) C(14) H(21) 110(2) 1_555 1_555 1_555 no H(20) C(14) H(22) 107(2) 1_555 1_555 1_555 no H(21) C(14) H(22) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pt Te C(7) O 2(1) 1_555 1_555 1_555 1_555 yes Pt Te C(7) C(1) -172(1) 1_555 1_555 1_555 1_555 yes Pt Te C(7) O -2(1) 1_555 3_655 3_655 3_655 yes Pt Te C(7) C(1) 172(1) 1_555 3_655 3_655 3_655 yes Pt P C(9) C(10) -40(2) 1_555 1_555 1_555 1_555 yes Pt P C(11) C(12) 62(1) 1_555 1_555 1_555 1_555 yes Pt P C(13) C(14) 82(1) 1_555 1_555 1_555 1_555 yes Pt P C(9) C(10) 40(2) 1_555 3_655 3_655 3_655 yes Pt P C(11) C(12) -62(1) 1_555 3_655 3_655 3_655 yes Pt P C(13) C(14) -82(1) 1_555 3_655 3_655 3_655 yes Te Pt P C(9) -52(1) 1_555 1_555 1_555 1_555 yes Te Pt P C(11) 65.5(9) 1_555 1_555 1_555 1_555 yes Te Pt P C(13) -177(1) 1_555 1_555 1_555 1_555 yes Te Pt P C(9) -127(1) 1_555 1_555 3_655 3_655 yes Te Pt P C(11) 114.5(9) 1_555 1_555 3_655 3_655 yes Te Pt P C(13) -2(1) 1_555 1_555 3_655 3_655 yes Te C(7) C(1) C(2) -11(2) 1_555 1_555 1_555 1_555 yes Te C(7) C(1) C(6) 169(1) 1_555 1_555 1_555 1_555 yes P Pt Te C(7) -94.8(6) 1_555 1_555 1_555 1_555 yes P Pt Te C(7) -85.2(6) 1_555 1_555 3_655 3_655 yes O C(7) C(1) C(2) 173(2) 1_555 1_555 1_555 1_555 yes O C(7) C(1) C(6) -5(3) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 1(3) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) 5(3) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) -3(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(8) 174(2) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 0(3) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(7) -179(1) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -3(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(1) C(7) 175(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(8) -177(2) 1_555 1_555 1_555 1_555 yes C(9) P C(11) C(12) -172(1) 1_555 1_555 1_555 1_555 yes C(9) P C(13) C(14) -48(1) 1_555 1_555 1_555 1_555 yes C(10) C(9) P C(11) -161(1) 1_555 1_555 1_555 1_555 yes C(10) C(9) P C(13) 93(1) 1_555 1_555 1_555 1_555 yes C(11) P C(13) C(14) -155(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P C(13) -66(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt Te 2.632(2) 1_555 1_555 ? Pt Te 2.632(2) 1_555 3_655 ? O C(3) 3.52(2) 1_555 2_544 ? #------------------------------------------------------------------------------ #===END data_(4-CH3C6H4COS)2Pt(PEt3)2 #------------------------------------------------------------------------------ _audit_creation_date 'Fri Oct 23 18:50:01 1998' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 733.81 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H44 O2 P2 Pt S2 ' _chemical_formula_moiety 'C28 H44 O2 P2 Pt S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.523(1) _cell_length_b 11.902(1) _cell_length_c 14.5038(8) _cell_angle_alpha 90 _cell_angle_beta 102.347(5) _cell_angle_gamma 90 _cell_volume 1605.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.8 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.340 _exptl_crystal_size_mid 0.310 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.517 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736.00 _exptl_absorpt_coefficient_mu 4.603 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.608 _exptl_absorpt_correction_T_max 0.994 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 49.32 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4101 _reflns_number_total 3877 _reflns_number_gt 2235 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_av_sigmaI/netI 0.052 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00388 _diffrn_orient_matrix_UB_12 0.05056 _diffrn_orient_matrix_UB_13 -0.05556 _diffrn_orient_matrix_UB_21 0.06238 _diffrn_orient_matrix_UB_22 0.05567 _diffrn_orient_matrix_UB_23 0.04140 _diffrn_orient_matrix_UB_31 0.08746 _diffrn_orient_matrix_UB_32 -0.03747 _diffrn_orient_matrix_UB_33 -0.01345 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Pt' 'Pt' -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.0000 0.0000 0.0000 0.0529(1) Uani 1.00 d S . . S S -0.1791(2) 0.0824(2) -0.1149(1) 0.0665(5) Uani 1.00 d . . . P P -0.1190(2) 0.0710(2) 0.1104(1) 0.0713(6) Uani 1.00 d . . . O O -0.2739(7) -0.1246(4) -0.1339(4) 0.096(2) Uani 1.00 d . . . C(1) C -0.4025(7) -0.0015(7) -0.2509(4) 0.061(2) Uani 1.00 d . . . C(2) C -0.4428(8) 0.1071(6) -0.2802(5) 0.070(2) Uani 1.00 d . . . C(3) C -0.5478(9) 0.1256(8) -0.3598(6) 0.082(3) Uani 1.00 d . . . C(4) C -0.6138(9) 0.0366(8) -0.4135(6) 0.079(3) Uani 1.00 d . . . C(5) C -0.5709(9) -0.0700(9) -0.3848(6) 0.089(3) Uani 1.00 d . . . C(6) C -0.4680(9) -0.0902(7) -0.3040(6) 0.077(3) Uani 1.00 d . . . C(7) C -0.2892(8) -0.0293(6) -0.1653(5) 0.063(2) Uani 1.00 d . . . C(8) C -0.730(1) 0.057(1) -0.4998(7) 0.115(4) Uani 1.00 d . . . C(9) C -0.162(1) 0.2219(8) 0.0935(6) 0.102(3) Uani 1.00 d . . . C(10) C -0.031(2) 0.2908(8) 0.0923(9) 0.156(6) Uani 1.00 d . . . C(11) C -0.295(1) 0.0078(9) 0.0985(9) 0.119(4) Uani 1.00 d . . . C(12) C -0.289(2) -0.118(1) 0.113(1) 0.164(6) Uani 1.00 d . . . C(13) C -0.025(1) 0.0610(9) 0.2355(6) 0.108(4) Uani 1.00 d . . . C(14) C -0.099(1) 0.107(1) 0.3069(7) 0.151(5) Uani 1.00 d . . . H(1) H -0.3949 0.1692 -0.2419 0.0846 Uiso 1.00 calc . . . H(2) H -0.5758 0.2033 -0.3785 0.0962 Uiso 1.00 calc . . . H(3) H -0.6133 -0.1348 -0.4230 0.1029 Uiso 1.00 calc . . . H(4) H -0.4424 -0.1671 -0.2831 0.0888 Uiso 1.00 calc . . . H(5) H -0.8173 0.0255 -0.4914 0.1372 Uiso 1.00 calc . . . H(6) H -0.7027 0.0218 -0.5529 0.1372 Uiso 1.00 calc . . . H(7) H -0.7405 0.1351 -0.5112 0.1372 Uiso 1.00 calc . . . H(8) H -0.2322 0.2289 0.0351 0.1225 Uiso 1.00 calc . . . H(9) H -0.2073 0.2445 0.1436 0.1225 Uiso 1.00 calc . . . H(10) H 0.0087 0.2650 0.0425 0.1932 Uiso 1.00 calc . . . H(11) H -0.0626 0.3664 0.0818 0.1932 Uiso 1.00 calc . . . H(12) H 0.0315 0.2828 0.1506 0.1932 Uiso 1.00 calc . . . H(13) H -0.3506 0.0235 0.0364 0.1464 Uiso 1.00 calc . . . H(14) H -0.3419 0.0395 0.1436 0.1464 Uiso 1.00 calc . . . H(15) H -0.2277 -0.1511 0.0751 0.1954 Uiso 1.00 calc . . . H(16) H -0.3836 -0.1499 0.0912 0.1954 Uiso 1.00 calc . . . H(17) H -0.2546 -0.1363 0.1762 0.1954 Uiso 1.00 calc . . . H(18) H -0.0076 -0.0169 0.2492 0.1326 Uiso 1.00 calc . . . H(19) H 0.0637 0.0990 0.2419 0.1326 Uiso 1.00 calc . . . H(20) H -0.1910 0.0709 0.3003 0.1839 Uiso 1.00 calc . . . H(21) H -0.1140 0.1852 0.2966 0.1839 Uiso 1.00 calc . . . H(22) H -0.0440 0.0935 0.3679 0.1839 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt 0.0628(2) 0.0434(2) 0.0519(2) 0.0015(2) 0.0109(1) 0.0020(2) S 0.076(1) 0.0500(9) 0.068(1) 0.0016(9) 0.0032(9) 0.0039(8) P 0.086(1) 0.067(1) 0.066(1) 0.014(1) 0.0276(10) 0.000(1) O 0.107(4) 0.057(3) 0.109(4) -0.012(3) -0.009(3) 0.023(3) C(1) 0.060(3) 0.061(4) 0.062(3) -0.004(5) 0.016(3) 0.001(4) C(2) 0.080(5) 0.056(5) 0.071(4) 0.005(4) 0.011(4) -0.004(4) C(3) 0.079(5) 0.079(5) 0.081(5) 0.022(5) 0.002(4) 0.011(5) C(4) 0.062(5) 0.099(7) 0.070(5) 0.005(4) 0.000(4) 0.000(4) C(5) 0.082(6) 0.092(7) 0.083(5) -0.004(6) -0.005(5) -0.011(6) C(6) 0.082(5) 0.060(5) 0.083(5) -0.005(4) 0.006(4) -0.001(4) C(7) 0.064(4) 0.057(5) 0.068(4) 0.002(3) 0.015(3) 0.007(3) C(8) 0.092(7) 0.141(8) 0.096(6) -0.003(7) -0.011(5) 0.011(7) C(9) 0.141(9) 0.083(6) 0.084(6) 0.037(6) 0.025(6) -0.009(5) C(10) 0.25(2) 0.059(6) 0.16(1) 0.012(9) 0.05(1) -0.012(7) C(11) 0.105(7) 0.14(1) 0.128(8) -0.001(8) 0.062(7) -0.012(8) C(12) 0.19(1) 0.14(1) 0.20(1) -0.05(1) 0.12(1) 0.01(1) C(13) 0.158(10) 0.103(7) 0.071(5) 0.039(7) 0.042(6) 0.015(5) C(14) 0.20(1) 0.18(1) 0.082(6) 0.06(1) 0.043(7) -0.008(8) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on F against all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F, conventional R-factors (R) are calculated on F, with F set to zero for negative F. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. thus the refinement was done using all reflections. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.043(1) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2235 _refine_ls_number_parameters 161 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0308 _refine_ls_R_factor_gt 0.0308 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0408 _refine_ls_wR_factor_gt 0.0408 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.329 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.92 _refine_diff_density_max 0.66 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt S 2.331(2) 1_555 1_555 yes Pt S 2.331(2) 1_555 3_555 yes Pt P 2.310(2) 1_555 1_555 yes Pt P 2.310(2) 1_555 3_555 yes S C(7) 1.753(8) 1_555 1_555 yes P C(9) 1.846(9) 1_555 1_555 yes P C(11) 1.81(1) 1_555 1_555 yes P C(13) 1.849(9) 1_555 1_555 yes O C(7) 1.219(7) 1_555 1_555 yes C(1) C(2) 1.388(9) 1_555 1_555 yes C(1) C(6) 1.375(10) 1_555 1_555 yes C(1) C(7) 1.50(1) 1_555 1_555 yes C(2) C(3) 1.37(1) 1_555 1_555 yes C(2) H(1) 0.977 1_555 1_555 no C(3) C(4) 1.38(1) 1_555 1_555 yes C(3) H(2) 0.984 1_555 1_555 no C(4) C(5) 1.37(1) 1_555 1_555 yes C(4) C(8) 1.50(1) 1_555 1_555 yes C(5) C(6) 1.38(1) 1_555 1_555 yes C(5) H(3) 0.985 1_555 1_555 no C(6) H(4) 0.979 1_555 1_555 no C(8) H(5) 0.946 1_555 1_555 no C(8) H(6) 0.958 1_555 1_555 no C(8) H(7) 0.946 1_555 1_555 no C(9) C(10) 1.49(2) 1_555 1_555 yes C(9) H(8) 0.966 1_555 1_555 no C(9) H(9) 0.962 1_555 1_555 no C(10) H(10) 0.934 1_555 1_555 no C(10) H(11) 0.951 1_555 1_555 no C(10) H(12) 0.929 1_555 1_555 no C(11) C(12) 1.51(1) 1_555 1_555 yes C(11) H(13) 0.958 1_555 1_555 no C(11) H(14) 0.944 1_555 1_555 no C(12) H(15) 0.963 1_555 1_555 no C(12) H(16) 0.968 1_555 1_555 no C(12) H(17) 0.937 1_555 1_555 no C(13) C(14) 1.48(1) 1_555 1_555 yes C(13) H(18) 0.955 1_555 1_555 no C(13) H(19) 0.943 1_555 1_555 no C(14) H(20) 0.957 1_555 1_555 no C(14) H(21) 0.953 1_555 1_555 no C(14) H(22) 0.940 1_555 1_555 no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S Pt S 180.0 1_555 1_555 3_555 yes S Pt P 87.09(7) 1_555 1_555 1_555 yes S Pt P 92.91(7) 1_555 1_555 3_555 yes S Pt P 92.91(7) 3_555 1_555 1_555 yes S Pt P 87.09(7) 3_555 1_555 3_555 yes P Pt P 180.0 1_555 1_555 3_555 yes Pt S C(7) 105.1(3) 1_555 1_555 1_555 yes Pt P C(9) 113.0(3) 1_555 1_555 1_555 yes Pt P C(11) 111.3(3) 1_555 1_555 1_555 yes Pt P C(13) 116.7(3) 1_555 1_555 1_555 yes C(9) P C(11) 102.6(5) 1_555 1_555 1_555 yes C(9) P C(13) 103.9(5) 1_555 1_555 1_555 yes C(11) P C(13) 108.2(6) 1_555 1_555 1_555 yes C(2) C(1) C(6) 118.8(7) 1_555 1_555 1_555 yes C(2) C(1) C(7) 124.2(7) 1_555 1_555 1_555 yes C(6) C(1) C(7) 117.0(7) 1_555 1_555 1_555 yes C(1) C(2) C(3) 120.7(7) 1_555 1_555 1_555 yes C(1) C(2) H(1) 117.8(7) 1_555 1_555 1_555 no C(3) C(2) H(1) 121.6(8) 1_555 1_555 1_555 no C(2) C(3) C(4) 120.8(8) 1_555 1_555 1_555 yes C(2) C(3) H(2) 119.2(9) 1_555 1_555 1_555 no C(4) C(3) H(2) 120.1(8) 1_555 1_555 1_555 no C(3) C(4) C(5) 117.9(7) 1_555 1_555 1_555 yes C(3) C(4) C(8) 120.7(9) 1_555 1_555 1_555 yes C(5) C(4) C(8) 121.4(9) 1_555 1_555 1_555 yes C(4) C(5) C(6) 122.1(9) 1_555 1_555 1_555 yes C(4) C(5) H(3) 119.7(8) 1_555 1_555 1_555 no C(6) C(5) H(3) 118(1) 1_555 1_555 1_555 no C(1) C(6) C(5) 119.8(8) 1_555 1_555 1_555 yes C(1) C(6) H(4) 119.5(8) 1_555 1_555 1_555 no C(5) C(6) H(4) 120.7(9) 1_555 1_555 1_555 no S C(7) O 122.4(6) 1_555 1_555 1_555 yes S C(7) C(1) 116.0(5) 1_555 1_555 1_555 yes O C(7) C(1) 121.6(7) 1_555 1_555 1_555 yes C(4) C(8) H(5) 109.9(9) 1_555 1_555 1_555 no C(4) C(8) H(6) 108.9(10) 1_555 1_555 1_555 no C(4) C(8) H(7) 109.7(10) 1_555 1_555 1_555 no H(5) C(8) H(6) 109(1) 1_555 1_555 1_555 no H(5) C(8) H(7) 110(1) 1_555 1_555 1_555 no H(6) C(8) H(7) 109(1) 1_555 1_555 1_555 no P C(9) C(10) 112.1(7) 1_555 1_555 1_555 yes P C(9) H(8) 107.0(8) 1_555 1_555 1_555 no P C(9) H(9) 107.1(7) 1_555 1_555 1_555 no C(10) C(9) H(8) 111(1) 1_555 1_555 1_555 no C(10) C(9) H(9) 111(1) 1_555 1_555 1_555 no H(8) C(9) H(9) 107.1(10) 1_555 1_555 1_555 no C(9) C(10) H(10) 107(1) 1_555 1_555 1_555 no C(9) C(10) H(11) 106(1) 1_555 1_555 1_555 no C(9) C(10) H(12) 107(1) 1_555 1_555 1_555 no H(10) C(10) H(11) 110(1) 1_555 1_555 1_555 no H(10) C(10) H(12) 112(1) 1_555 1_555 1_555 no H(11) C(10) H(12) 111(1) 1_555 1_555 1_555 no P C(11) C(12) 112.8(9) 1_555 1_555 1_555 yes P C(11) H(13) 108.6(8) 1_555 1_555 1_555 no P C(11) H(14) 109.3(9) 1_555 1_555 1_555 no C(12) C(11) H(13) 108(1) 1_555 1_555 1_555 no C(12) C(11) H(14) 108(1) 1_555 1_555 1_555 no H(13) C(11) H(14) 109(1) 1_555 1_555 1_555 no C(11) C(12) H(15) 110.2(10) 1_555 1_555 1_555 no C(11) C(12) H(16) 109(1) 1_555 1_555 1_555 no C(11) C(12) H(17) 111(1) 1_555 1_555 1_555 no H(15) C(12) H(16) 106(1) 1_555 1_555 1_555 no H(15) C(12) H(17) 109(1) 1_555 1_555 1_555 no H(16) C(12) H(17) 108(1) 1_555 1_555 1_555 no P C(13) C(14) 117.3(8) 1_555 1_555 1_555 yes P C(13) H(18) 106.9(8) 1_555 1_555 1_555 no P C(13) H(19) 107.6(6) 1_555 1_555 1_555 no C(14) C(13) H(18) 107.3(9) 1_555 1_555 1_555 no C(14) C(13) H(19) 107.9(10) 1_555 1_555 1_555 no H(18) C(13) H(19) 109(1) 1_555 1_555 1_555 no C(13) C(14) H(20) 109(1) 1_555 1_555 1_555 no C(13) C(14) H(21) 109(1) 1_555 1_555 1_555 no C(13) C(14) H(22) 110(1) 1_555 1_555 1_555 no H(20) C(14) H(21) 108(1) 1_555 1_555 1_555 no H(20) C(14) H(22) 109(1) 1_555 1_555 1_555 no H(21) C(14) H(22) 109(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pt S C(7) O 7.0(8) 1_555 1_555 1_555 1_555 yes Pt S C(7) C(1) -172.0(4) 1_555 1_555 1_555 1_555 yes Pt S C(7) O -7.0(8) 1_555 3_555 3_555 3_555 yes Pt S C(7) C(1) 172.0(4) 1_555 3_555 3_555 3_555 yes Pt P C(9) C(10) -55.1(8) 1_555 1_555 1_555 1_555 yes Pt P C(11) C(12) 60(1) 1_555 1_555 1_555 1_555 yes Pt P C(13) C(14) 179.7(8) 1_555 1_555 1_555 1_555 yes Pt P C(9) C(10) 55.1(8) 1_555 3_555 3_555 3_555 yes Pt P C(11) C(12) -60(1) 1_555 3_555 3_555 3_555 yes Pt P C(13) C(14) -179.7(8) 1_555 3_555 3_555 3_555 yes S Pt P C(9) -50.0(4) 1_555 1_555 1_555 1_555 yes S Pt P C(11) 64.8(4) 1_555 1_555 1_555 1_555 yes S Pt P C(13) -170.3(4) 1_555 1_555 1_555 1_555 yes S Pt P C(9) -130.0(4) 1_555 1_555 3_555 3_555 yes S Pt P C(11) 115.2(4) 1_555 1_555 3_555 3_555 yes S Pt P C(13) -9.7(4) 1_555 1_555 3_555 3_555 yes S C(7) C(1) C(2) -13.2(9) 1_555 1_555 1_555 1_555 yes S C(7) C(1) C(6) 165.7(6) 1_555 1_555 1_555 1_555 yes P Pt S C(7) -104.5(3) 1_555 1_555 1_555 1_555 yes P Pt S C(7) -75.5(3) 1_555 1_555 3_555 3_555 yes O C(7) C(1) C(2) 167.9(8) 1_555 1_555 1_555 1_555 yes O C(7) C(1) C(6) -13(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -1(1) 1_555 1_555 1_555 1_555 yes C(1) C(6) C(5) C(4) -1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) C(6) C(5) 0(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 0(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(8) 179.3(8) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(6) 1(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(1) C(7) 179.9(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 1(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(1) C(7) -178.5(7) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(4) C(8) -177.8(9) 1_555 1_555 1_555 1_555 yes C(9) P C(11) C(12) -178.3(9) 1_555 1_555 1_555 1_555 yes C(9) P C(13) C(14) 54(1) 1_555 1_555 1_555 1_555 yes C(10) C(9) P C(11) -175.1(8) 1_555 1_555 1_555 1_555 yes C(10) C(9) P C(13) 72.3(9) 1_555 1_555 1_555 1_555 yes C(11) P C(13) C(14) -53(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) P C(13) -68.9(10) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O C(3) 3.416(10) 1_555 2_444 ? C(5) C(14) 3.58(2) 1_555 3_455 ? #------------------------------------------------------------------------------ #===END