# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1454 data_vt75a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30H32Cl2RuTe4' _chemical_formula_sum 'C32 H38 Cl8 Ru Te4' _chemical_formula_weight 1317.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Te' 'Te' -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3523(4) _cell_length_b 10.7860(4) _cell_length_c 11.1139(5) _cell_angle_alpha 114.60 _cell_angle_beta 107.14 _cell_angle_gamma 102.42 _cell_volume 993.33(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'orange block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.025 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.203 _exptl_crystal_density_method - _exptl_crystal_F_000 618 _exptl_absorpt_coefficient_mu 3.835 _exptl_absorpt_correction_type 'SORTAV' _exptl_absorpt_correction_T_min 0.859 _exptl_absorpt_correction_T_max 0.458 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18694 _diffrn_reflns_av_R_equivalents 0.1059 _diffrn_reflns_av_sigmaI/netI 0.0895 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 30.51 _reflns_number_total 5594 _reflns_number_gt 4116 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DENZO (Otwinowski and Minor, 1997)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5594 _refine_ls_number_parameters 206 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0756 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1304 _refine_ls_wR_factor_gt 0.1177 _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 Te1 Te 0.26719(4) 0.08358(4) 0.19326(4) 0.02237(11) Uani 1 1 d . . . Te2 Te 0.09554(4) 0.24259(4) -0.00479(4) 0.02229(11) Uani 1 1 d . . . Ru1 Ru 0.0000 0.0000 0.0000 0.01833(14) Uani 1 2 d S . . Cl1 Cl -0.05032(15) 0.14352(14) 0.20450(14) 0.0237(3) Uani 1 1 d . . . Cl2 Cl 0.2458(2) 0.34114(19) -0.3586(2) 0.0458(4) Uani 1 1 d . . . Cl3 Cl 0.3437(2) 0.4981(2) -0.4933(2) 0.0492(4) Uani 1 1 d . . . Cl4 Cl 0.17119(16) 0.59083(16) -0.33913(17) 0.0332(3) Uani 1 1 d . . . C11 C 0.3212(6) -0.1029(6) 0.1729(6) 0.0256(12) Uani 1 1 d . . . H11 H 0.2946 -0.0245 0.1776 0.047(5) Uiso 1 1 calc R . . C12 C 0.2577(6) -0.2372(6) 0.0404(6) 0.0244(12) Uani 1 1 d . . . H12 H 0.1904 -0.2485 -0.0441 0.047(5) Uiso 1 1 calc R . . C13 C 0.2963(6) -0.3533(6) 0.0367(7) 0.0288(13) Uani 1 1 d . . . H13 H 0.2523 -0.4440 -0.0508 0.047(5) Uiso 1 1 calc R . . C14 C 0.3994(7) -0.3372(7) 0.1607(7) 0.0329(14) Uani 1 1 d . . . H14 H 0.4247 -0.4164 0.1556 0.047(5) Uiso 1 1 calc R . . C15 C 0.4638(7) -0.2050(7) 0.2903(8) 0.0387(15) Uani 1 1 d . . . H15 H 0.5336 -0.1939 0.3734 0.047(5) Uiso 1 1 calc R . . C16 C 0.4246(7) -0.0858(7) 0.2982(7) 0.0375(15) Uani 1 1 d . . . H16 H 0.4673 0.0040 0.3865 0.047(5) Uiso 1 1 calc R . . C1 C 0.4077(6) 0.1313(7) 0.0955(8) 0.0330(14) Uani 1 1 d . . . H1A H 0.5061 0.1469 0.1551 0.047(5) Uiso 1 1 calc R . . H1B H 0.3741 0.0450 -0.0006 0.047(5) Uiso 1 1 calc R . . C2 C 0.4151(6) 0.2631(7) 0.0781(8) 0.0372(15) Uani 1 1 d . . . H2A H 0.5026 0.2947 0.0653 0.047(5) Uiso 1 1 calc R . . H2B H 0.4248 0.3435 0.1680 0.047(5) Uiso 1 1 calc R . . C3 C 0.2828(6) 0.2360(7) -0.0501(7) 0.0282(12) Uani 1 1 d . . . H3A H 0.2555 0.1400 -0.1345 0.047(5) Uiso 1 1 calc R . . H3B H 0.3104 0.3102 -0.0756 0.047(5) Uiso 1 1 calc R . . C21 C -0.0256(6) 0.2123(6) -0.2153(6) 0.0255(12) Uani 1 1 d . . . H21 H 0.0258 0.2230 -0.1251 0.047(5) Uiso 1 1 calc R . . C22 C -0.0590(6) 0.3282(6) -0.2209(7) 0.0289(13) Uani 1 1 d . . . H22 H -0.0297 0.4157 -0.1337 0.047(5) Uiso 1 1 calc R . . C23 C -0.1337(7) 0.3170(7) -0.3513(7) 0.0322(14) Uani 1 1 d . . . H23 H -0.1545 0.3958 -0.3537 0.047(5) Uiso 1 1 calc R . . C24 C -0.1782(8) 0.1833(8) -0.4816(7) 0.0385(15) Uani 1 1 d . . . H24 H -0.2305 0.1725 -0.5717 0.047(5) Uiso 1 1 calc R . . C25 C -0.1448(7) 0.0678(7) -0.4767(7) 0.0331(14) Uani 1 1 d . . . H25 H -0.1737 -0.0199 -0.5637 0.047(5) Uiso 1 1 calc R . . C26 C -0.0685(6) 0.0811(7) -0.3434(7) 0.0293(13) Uani 1 1 d . . . H26 H -0.0467 0.0029 -0.3404 0.047(5) Uiso 1 1 calc R . . C4 C 0.2006(7) 0.4375(7) -0.4487(7) 0.0329(14) Uani 1 1 d . . . H4 H 0.1105 0.3704 -0.5397 0.047(5) Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.02130(19) 0.02044(19) 0.0208(2) 0.00986(16) 0.00506(15) 0.00755(15) Te2 0.02410(19) 0.01898(18) 0.0225(2) 0.01162(16) 0.00829(15) 0.00668(15) Ru1 0.0195(3) 0.0173(3) 0.0173(3) 0.0092(2) 0.0066(2) 0.0070(2) Cl1 0.0293(7) 0.0238(6) 0.0196(7) 0.0104(5) 0.0113(5) 0.0138(6) Cl2 0.0519(10) 0.0369(9) 0.0550(11) 0.0279(9) 0.0206(9) 0.0229(8) Cl3 0.0513(10) 0.0609(11) 0.0544(12) 0.0340(10) 0.0320(9) 0.0325(10) Cl4 0.0358(8) 0.0301(7) 0.0300(8) 0.0132(6) 0.0110(6) 0.0156(7) C11 0.022(3) 0.025(3) 0.033(3) 0.016(3) 0.011(2) 0.012(2) C12 0.023(3) 0.031(3) 0.021(3) 0.014(2) 0.010(2) 0.008(2) C13 0.033(3) 0.021(3) 0.026(3) 0.009(2) 0.011(3) 0.008(3) C14 0.032(3) 0.031(3) 0.041(4) 0.023(3) 0.014(3) 0.018(3) C15 0.031(3) 0.039(4) 0.035(4) 0.020(3) 0.000(3) 0.014(3) C16 0.046(4) 0.027(3) 0.026(3) 0.010(3) 0.002(3) 0.015(3) C1 0.024(3) 0.038(3) 0.044(4) 0.026(3) 0.016(3) 0.012(3) C2 0.026(3) 0.041(4) 0.056(5) 0.035(4) 0.018(3) 0.010(3) C3 0.028(3) 0.034(3) 0.031(3) 0.022(3) 0.013(3) 0.013(3) C21 0.029(3) 0.027(3) 0.018(3) 0.014(2) 0.007(2) 0.005(2) C22 0.030(3) 0.024(3) 0.034(3) 0.017(3) 0.015(3) 0.008(3) C23 0.035(3) 0.043(3) 0.036(4) 0.032(3) 0.015(3) 0.022(3) C24 0.047(4) 0.048(4) 0.030(4) 0.029(3) 0.013(3) 0.020(3) C25 0.041(3) 0.033(3) 0.026(3) 0.015(3) 0.016(3) 0.011(3) C26 0.035(3) 0.033(3) 0.031(3) 0.020(3) 0.020(3) 0.019(3) C4 0.035(3) 0.031(3) 0.027(3) 0.010(3) 0.010(3) 0.019(3) _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 Te1 C11 2.142(5) . ? Te1 C1 2.153(6) . ? Te1 Ru1 2.6247(3) . ? Te2 C21 2.147(6) . ? Te2 C3 2.150(6) . ? Te2 Ru1 2.6194(3) . ? Ru1 Cl1 2.4389(13) 2 ? Ru1 Cl1 2.4389(13) . ? Ru1 Te2 2.6194(3) 2 ? Ru1 Te1 2.6247(3) 2 ? Cl2 C4 1.761(6) . ? Cl3 C4 1.777(7) . ? Cl4 C4 1.752(6) . ? C11 C16 1.393(8) . ? C11 C12 1.393(8) . ? C12 C13 1.383(8) . ? C13 C14 1.386(8) . ? C14 C15 1.367(9) . ? C15 C16 1.407(9) . ? C1 C2 1.502(8) . ? C2 C3 1.523(8) . ? C21 C26 1.380(8) . ? C21 C22 1.387(8) . ? C22 C23 1.366(9) . ? C23 C24 1.404(9) . ? C24 C25 1.380(9) . ? C25 C26 1.386(9) . ? 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 C11 Te1 C1 89.9(2) . . ? C11 Te1 Ru1 111.38(15) . . ? C1 Te1 Ru1 105.15(17) . . ? C21 Te2 C3 91.2(2) . . ? C21 Te2 Ru1 110.93(14) . . ? C3 Te2 Ru1 104.46(16) . . ? Cl1 Ru1 Cl1 180.00(6) 2 . ? Cl1 Ru1 Te2 87.62(3) 2 2 ? Cl1 Ru1 Te2 92.38(3) . 2 ? Cl1 Ru1 Te2 92.38(3) 2 . ? Cl1 Ru1 Te2 87.62(3) . . ? Te2 Ru1 Te2 180.0 2 . ? Cl1 Ru1 Te1 92.29(3) 2 . ? Cl1 Ru1 Te1 87.71(3) . . ? Te2 Ru1 Te1 92.745(11) 2 . ? Te2 Ru1 Te1 87.255(11) . . ? Cl1 Ru1 Te1 87.71(3) 2 2 ? Cl1 Ru1 Te1 92.29(3) . 2 ? Te2 Ru1 Te1 87.255(11) 2 2 ? Te2 Ru1 Te1 92.745(11) . 2 ? Te1 Ru1 Te1 180.000(17) . 2 ? C16 C11 C12 120.1(5) . . ? C16 C11 Te1 117.5(4) . . ? C12 C11 Te1 122.4(4) . . ? C13 C12 C11 119.0(5) . . ? C12 C13 C14 121.3(5) . . ? C15 C14 C13 120.0(6) . . ? C14 C15 C16 120.0(6) . . ? C11 C16 C15 119.6(6) . . ? C2 C1 Te1 115.5(4) . . ? C1 C2 C3 114.6(5) . . ? C2 C3 Te2 113.5(4) . . ? C26 C21 C22 120.1(5) . . ? C26 C21 Te2 121.1(4) . . ? C22 C21 Te2 118.7(4) . . ? C23 C22 C21 121.7(6) . . ? C22 C23 C24 118.2(6) . . ? C25 C24 C23 120.3(6) . . ? C24 C25 C26 120.7(6) . . ? C21 C26 C25 118.9(6) . . ? Cl4 C4 Cl2 111.3(3) . . ? Cl4 C4 Cl3 109.2(3) . . ? Cl2 C4 Cl3 110.1(3) . . ? _diffrn_measured_fraction_theta_max 0.924 _diffrn_reflns_theta_full 30.51 _diffrn_measured_fraction_theta_full 0.924 _refine_diff_density_max 2.267 _refine_diff_density_min -2.306 _refine_diff_density_rms 0.247 data_vtol2 #------------------------------------------------------------------------------ _audit_creation_date 'Thu Mar 11 14:48:20 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 9.296(3) _cell_length_b 30.811(2) _cell_length_c 12.732(3) _cell_angle_alpha 90 _cell_angle_beta 105.40(2) _cell_angle_gamma 90 _cell_volume 3515(1) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0 _cell_measurement_reflns_used 20 _cell_measurement_2theta_min 13.9 _cell_measurement_2theta_max 16.1 #------------------------------------------------------------------------------ _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 'plate' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.270 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 2.264 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1198.48 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H39 Cl F6 P2 Ru Te4 ' _chemical_formula_moiety '?' _chemical_formula_structural '[RuCl(PPh~3~){MeTe(CH~2~)~3~TeMe}~2~]PF~6~' _chemical_compound_source ? _exptl_crystal_F_000 2240.00 _exptl_absorpt_coefficient_mu 3.918 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.865 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 150.0 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7S' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -7 -3 1 -7 -4 1 -8 2 _diffrn_reflns_number 6723 _reflns_number_total 6316 _reflns_number_observed 3723 _reflns_observed_criterion 2.00 _diffrn_reflns_av_R_equivalents 3.97 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_2theta_min ? _diffrn_reflns_2theta_max 24.99 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 -0.02647 _diffrn_orient_matrix_UB_12 -0.02841 _diffrn_orient_matrix_UB_13 -0.03824 _diffrn_orient_matrix_UB_21 0.05335 _diffrn_orient_matrix_UB_22 0.00885 _diffrn_orient_matrix_UB_23 -0.05524 _diffrn_orient_matrix_UB_31 0.09436 _diffrn_orient_matrix_UB_32 -0.01297 _diffrn_orient_matrix_UB_33 0.04608 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 112 0.003 0.002 'International Tables' H 0 156 0.000 0.000 'International Tables' F 0 24 0.017 0.010 'International Tables' P 0 8 0.102 0.094 'International Tables' Cl 0 4 0.148 0.159 'International Tables' Ru 0 4 -1.259 0.836 'International Tables' Te 0 16 -0.531 1.675 'International Tables' #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Te(11) 0.2833(1) 0.19208(3) 0.12283(7) 0.0304(3) Uij ? ? Te(12) 0.4800(1) 0.17493(3) 0.41476(7) 0.0340(3) Uij ? ? Te(21) 0.2005(1) 0.07057(3) 0.09775(7) 0.0321(3) Uij ? ? Te(22) 0.4372(1) 0.05481(3) 0.37677(7) 0.0284(2) Uij ? ? Ru(1) 0.3643(1) 0.12274(3) 0.24772(8) 0.0226(3) Uij ? ? Cl(1) 0.1196(4) 0.1267(1) 0.2886(3) 0.035(1) Uij ? ? P(1) 0.5854(4) 0.1204(1) 0.1983(3) 0.0234(9) Uij ? ? P(2) 1.0038(4) 0.3693(1) 0.1889(3) 0.032(1) Uij ? ? F(1) 0.960(1) 0.3325(3) 0.1002(7) 0.068(3) Uij ? ? F(2) 1.141(1) 0.3831(4) 0.1454(9) 0.085(4) Uij ? ? F(3) 0.900(1) 0.4029(3) 0.1109(8) 0.086(4) Uij ? ? F(4) 1.048(1) 0.4062(3) 0.2784(7) 0.063(3) Uij ? ? F(5) 0.871(1) 0.3555(3) 0.2353(8) 0.068(4) Uij ? ? F(6) 1.107(1) 0.3360(3) 0.2677(9) 0.074(4) Uij ? ? C(01) 0.707(1) 0.0739(4) 0.2568(9) 0.018(3) Uij ? ? C(02) 0.791(2) 0.0714(4) 0.360(1) 0.035(4) Uij ? ? C(03) 0.855(2) 0.0327(5) 0.405(1) 0.037(4) Uij ? ? C(04) 0.828(2) -0.0050(4) 0.346(1) 0.035(4) Uij ? ? C(05) 0.743(1) -0.0039(4) 0.240(1) 0.030(4) Uij ? ? C(06) 0.681(2) 0.0349(5) 0.196(1) 0.033(4) Uij ? ? C(07) 0.585(2) 0.1153(4) 0.054(1) 0.032(4) Uij ? ? C(08) 0.459(1) 0.1190(4) -0.032(1) 0.029(4) Uij ? ? C(09) 0.472(2) 0.1169(5) -0.140(1) 0.042(5) Uij ? ? C(010) 0.609(2) 0.1108(5) -0.1590(10) 0.038(4) Uij ? ? C(11) 0.058(2) 0.1802(5) 0.034(1) 0.050(5) Uij ? ? C(011) 0.734(2) 0.1074(5) -0.075(1) 0.042(5) Uij ? ? C(12) 0.210(2) 0.2347(4) 0.231(1) 0.037(4) Uij ? ? C(012) 0.724(2) 0.1093(4) 0.032(1) 0.030(4) Uij ? ? C(13) 0.333(2) 0.2615(5) 0.303(1) 0.042(5) Uij ? ? C(013) 0.702(2) 0.1711(4) 0.2312(10) 0.030(4) Uij ? ? C(14) 0.484(2) 0.2399(4) 0.349(1) 0.036(4) Uij ? ? C(014) 0.688(2) 0.2016(4) 0.154(1) 0.032(4) Uij ? ? C(15) 0.309(2) 0.1880(5) 0.498(1) 0.052(5) Uij ? ? C(015) 0.760(2) 0.2419(4) 0.176(1) 0.039(4) Uij ? ? C(016) 0.851(2) 0.2500(4) 0.279(1) 0.039(4) Uij ? ? C(017) 0.864(2) 0.2182(5) 0.357(1) 0.041(4) Uij ? ? C(018) 0.792(2) 0.1796(4) 0.335(1) 0.037(4) Uij ? ? C(21) 0.323(2) 0.0181(5) 0.050(1) 0.046(5) Uij ? ? C(22) 0.079(2) 0.0261(5) 0.175(1) 0.043(5) Uij ? ? C(23) 0.169(2) -0.0019(5) 0.266(1) 0.048(5) Uij ? ? C(24) 0.236(2) 0.0211(4) 0.372(1) 0.037(4) Uij ? ? C(25) 0.460(2) 0.0744(5) 0.540(1) 0.052(5) Uij ? ? H(02) 0.8077 0.0975 0.4046 0.0398 Uiso ? ? H(03) 0.9182 0.0324 0.4791 0.0424 Uiso ? ? H(04) 0.8691 -0.0322 0.3806 0.0412 Uiso ? ? H(05) 0.7272 -0.0303 0.1972 0.0372 Uiso ? ? H(06) 0.6172 0.0352 0.1225 0.0392 Uiso ? ? H(08) 0.3612 0.1233 -0.0176 0.0345 Uiso ? ? H(09) 0.3818 0.1195 -0.2001 0.0494 Uiso ? ? H(010) 0.6167 0.1086 -0.2332 0.0445 Uiso ? ? H(11c) 0.0018 0.1684 0.0798 0.0592 Uiso ? ? H(11a) 0.0099 0.2074 0.0044 0.0592 Uiso ? ? H(11b) 0.0526 0.1612 -0.0255 0.0592 Uiso ? ? H(011) 0.8314 0.1037 -0.0893 0.0510 Uiso ? ? H(12b) 0.1652 0.2179 0.2781 0.0434 Uiso ? ? H(12a) 0.1348 0.2540 0.1900 0.0434 Uiso ? ? H(012) 0.8133 0.1063 0.0918 0.0369 Uiso ? ? H(13a) 0.3466 0.2864 0.2611 0.0502 Uiso ? ? H(13b) 0.2989 0.2718 0.3636 0.0502 Uiso ? ? H(14a) 0.5423 0.2582 0.4049 0.0435 Uiso ? ? H(14b) 0.5323 0.2385 0.2910 0.0435 Uiso ? ? H(014) 0.6254 0.1958 0.0807 0.0356 Uiso ? ? H(15c) 0.2874 0.1627 0.5340 0.0601 Uiso ? ? H(15a) 0.3395 0.2107 0.5504 0.0601 Uiso ? ? H(15b) 0.2178 0.1972 0.4465 0.0601 Uiso ? ? H(015) 0.7464 0.2639 0.1193 0.0461 Uiso ? ? H(016) 0.9038 0.2773 0.2951 0.0446 Uiso ? ? H(017) 0.9288 0.2235 0.4304 0.0479 Uiso ? ? H(018) 0.8012 0.1578 0.3916 0.0440 Uiso ? ? H(21a) 0.2560 -0.0023 0.0048 0.0531 Uiso ? ? H(21b) 0.3903 0.0285 0.0116 0.0531 Uiso ? ? H(21c) 0.3792 0.0025 0.1135 0.0531 Uiso ? ? H(22b) 0.0197 0.0072 0.1203 0.0499 Uiso ? ? H(22a) 0.0120 0.0425 0.2054 0.0499 Uiso ? ? H(23b) 0.2491 -0.0143 0.2405 0.0586 Uiso ? ? H(23a) 0.1073 -0.0255 0.2775 0.0586 Uiso ? ? H(24b) 0.1638 0.0412 0.3848 0.0446 Uiso ? ? H(24a) 0.2553 0.0001 0.4304 0.0446 Uiso ? ? H(25a) 0.4661 0.0501 0.5877 0.0613 Uiso ? ? H(25b) 0.5479 0.0919 0.5673 0.0613 Uiso ? ? H(25c) 0.3757 0.0919 0.5460 0.0613 Uiso ? ? 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 Te(11) 0.0400(6) 0.0220(5) 0.0294(5) 0.0053(4) 0.0097(4) 0.0059(4) Te(12) 0.0543(7) 0.0226(5) 0.0255(5) -0.0010(5) 0.0112(5) -0.0037(4) Te(21) 0.0336(5) 0.0300(5) 0.0302(5) -0.0032(4) 0.0040(4) -0.0034(4) Te(22) 0.0331(5) 0.0221(4) 0.0313(5) 0.0034(4) 0.0107(4) 0.0065(4) Ru(1) 0.0291(6) 0.0174(5) 0.0217(5) 0.0020(5) 0.0077(5) 0.0006(4) Cl(1) 0.039(2) 0.031(2) 0.039(2) 0.007(2) 0.018(2) 0.003(2) P(1) 0.029(2) 0.021(2) 0.020(2) 0.001(2) 0.006(2) 0.000(1) P(2) 0.045(2) 0.020(2) 0.030(2) -0.002(2) 0.011(2) -0.003(2) F(1) 0.110(9) 0.053(6) 0.041(5) -0.021(6) 0.018(6) -0.029(5) F(2) 0.098(9) 0.082(8) 0.094(8) -0.030(7) 0.060(7) -0.020(7) F(3) 0.12(1) 0.051(6) 0.053(6) 0.011(6) -0.030(6) 0.024(5) F(4) 0.096(8) 0.031(5) 0.049(6) 0.007(5) -0.003(5) -0.014(4) F(5) 0.073(7) 0.058(6) 0.090(8) -0.001(5) 0.052(6) -0.002(6) F(6) 0.073(7) 0.042(6) 0.091(8) 0.014(5) -0.008(6) 0.013(5) C(01) 0.029(8) 0.008(6) 0.016(6) -0.008(5) 0.004(6) 0.002(5) C(02) 0.036(9) 0.014(7) 0.050(9) -0.006(6) 0.003(7) 0.000(6) C(03) 0.031(9) 0.041(9) 0.032(8) 0.012(7) -0.002(7) 0.019(7) C(04) 0.038(9) 0.023(7) 0.049(9) -0.002(7) 0.019(8) -0.001(7) C(05) 0.028(8) 0.026(7) 0.035(8) 0.003(6) 0.005(7) -0.009(6) C(06) 0.028(8) 0.042(9) 0.027(8) 0.007(7) 0.001(6) 0.000(7) C(07) 0.037(9) 0.024(7) 0.034(8) -0.012(7) 0.006(7) -0.017(6) C(08) 0.030(8) 0.028(7) 0.026(7) -0.008(6) 0.001(6) -0.004(6) C(09) 0.038(9) 0.06(1) 0.023(8) -0.007(8) 0.003(7) 0.000(7) C(010) 0.05(1) 0.052(10) 0.008(7) -0.018(8) 0.008(7) -0.007(6) C(11) 0.032(9) 0.06(1) 0.048(9) 0.000(8) -0.003(7) -0.011(9) C(011) 0.05(1) 0.046(10) 0.046(10) -0.012(8) 0.031(9) -0.013(8) C(12) 0.06(1) 0.017(7) 0.042(9) 0.017(7) 0.027(8) 0.010(6) C(012) 0.030(8) 0.024(7) 0.035(8) -0.004(6) 0.007(7) -0.005(6) C(13) 0.06(1) 0.028(8) 0.040(9) 0.007(8) 0.017(8) 0.008(7) C(013) 0.038(8) 0.036(8) 0.012(6) 0.016(7) -0.002(6) -0.002(6) C(14) 0.06(1) 0.015(7) 0.034(8) 0.000(7) 0.018(8) -0.010(6) C(014) 0.041(9) 0.024(7) 0.030(8) -0.011(6) 0.010(7) 0.002(6) C(15) 0.08(1) 0.042(10) 0.042(9) 0.008(9) 0.024(9) -0.006(8) C(015) 0.046(10) 0.020(7) 0.053(10) 0.006(7) 0.015(8) 0.009(7) C(016) 0.033(9) 0.030(8) 0.056(10) -0.012(7) 0.014(8) -0.015(8) C(017) 0.05(1) 0.031(8) 0.030(8) -0.016(8) -0.006(7) -0.001(7) C(018) 0.039(9) 0.022(7) 0.050(9) 0.005(7) 0.012(8) 0.003(7) C(21) 0.05(1) 0.040(9) 0.05(1) 0.007(8) 0.021(8) -0.019(8) C(22) 0.042(10) 0.041(9) 0.049(10) -0.004(8) 0.013(8) 0.003(8) C(23) 0.046(10) 0.026(8) 0.07(1) 0.005(8) 0.018(9) -0.009(8) C(24) 0.041(9) 0.033(8) 0.039(9) -0.010(7) 0.013(7) 0.005(7) C(25) 0.09(1) 0.047(10) 0.024(8) 0.001(9) 0.015(8) 0.012(7) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _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 3723 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0448 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0508 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.630 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean ? _refine_diff_density_min -1.44 _refine_diff_density_max 1.62 #------------------------------------------------------------------------------ _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 Te(11) Ru(1) 2.650(1) ? ? yes Te(11) C(11) 2.13(1) ? ? yes Te(11) C(12) 2.14(1) ? ? yes Te(12) Ru(1) 2.655(1) ? ? yes Te(12) C(14) 2.18(1) ? ? yes Te(12) C(15) 2.16(2) ? ? yes Te(21) Ru(1) 2.647(1) ? ? yes Te(21) C(21) 2.16(1) ? ? yes Te(21) C(22) 2.17(1) ? ? yes Te(22) Ru(1) 2.636(1) ? ? yes Te(22) C(24) 2.12(1) ? ? yes Te(22) C(25) 2.12(1) ? ? yes Ru(1) Cl(1) 2.467(4) ? ? yes Ru(1) P(1) 2.304(4) ? ? yes P(1) C(01) 1.86(1) ? ? yes P(1) C(07) 1.84(1) ? ? yes P(1) C(013) 1.88(1) ? ? yes P(2) F(1) 1.575(9) ? ? yes P(2) F(2) 1.58(1) ? ? yes P(2) F(3) 1.574(9) ? ? yes P(2) F(4) 1.586(9) ? ? yes P(2) F(5) 1.565(9) ? ? yes P(2) F(6) 1.570(10) ? ? yes C(01) C(02) 1.34(2) ? ? yes C(01) C(06) 1.41(2) ? ? yes C(02) C(03) 1.39(2) ? ? yes C(02) H(02) 0.972 ? ? no C(03) C(04) 1.37(2) ? ? yes C(03) H(03) 0.970 ? ? no C(04) C(05) 1.37(2) ? ? yes C(04) H(04) 0.975 ? ? no C(05) C(06) 1.38(2) ? ? yes C(05) H(05) 0.973 ? ? no C(06) H(06) 0.971 ? ? no C(07) C(08) 1.38(2) ? ? yes C(07) C(012) 1.40(2) ? ? yes C(08) C(09) 1.41(2) ? ? yes C(08) H(08) 0.979 ? ? no C(09) C(010) 1.38(2) ? ? yes C(09) H(09) 0.977 ? ? no C(010) C(011) 1.35(2) ? ? yes C(010) H(010) 0.967 ? ? no C(11) H(11c) 0.951 ? ? no C(11) H(11a) 0.979 ? ? no C(11) H(11b) 0.950 ? ? no C(011) C(012) 1.39(2) ? ? yes C(011) H(011) 0.980 ? ? no C(12) C(13) 1.50(2) ? ? yes C(12) H(12b) 0.963 ? ? no C(12) H(12a) 0.962 ? ? no C(012) H(012) 0.974 ? ? no C(13) C(14) 1.52(2) ? ? yes C(13) H(13a) 0.958 ? ? no C(13) H(13b) 0.966 ? ? no C(013) C(014) 1.34(2) ? ? yes C(013) C(018) 1.38(2) ? ? yes C(14) H(14a) 0.958 ? ? no C(14) H(14b) 0.959 ? ? no C(014) C(015) 1.40(2) ? ? yes C(014) H(014) 0.971 ? ? no C(15) H(15c) 0.955 ? ? no C(15) H(15a) 0.960 ? ? no C(15) H(15b) 0.965 ? ? no C(015) C(016) 1.38(2) ? ? yes C(015) H(015) 0.972 ? ? no C(016) C(017) 1.38(2) ? ? yes C(016) H(016) 0.968 ? ? no C(017) C(018) 1.36(2) ? ? yes C(017) H(017) 0.978 ? ? no C(018) H(018) 0.974 ? ? no C(21) H(21a) 0.963 ? ? no C(21) H(21b) 0.946 ? ? no C(21) H(21c) 0.963 ? ? no C(22) C(23) 1.50(2) ? ? yes C(22) H(22b) 0.963 ? ? no C(22) H(22a) 0.964 ? ? no C(23) C(24) 1.50(2) ? ? yes C(23) H(23b) 0.965 ? ? no C(23) H(23a) 0.961 ? ? no C(24) H(24b) 0.962 ? ? no C(24) H(24a) 0.970 ? ? no C(25) H(25a) 0.952 ? ? no C(25) H(25b) 0.963 ? ? no C(25) H(25c) 0.970 ? ? 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 Ru(1) Te(11) C(11) 105.2(5) ? ? ? yes Ru(1) Te(11) C(12) 101.2(3) ? ? ? yes C(11) Te(11) C(12) 90.7(6) ? ? ? yes Ru(1) Te(12) C(14) 107.0(4) ? ? ? yes Ru(1) Te(12) C(15) 108.0(4) ? ? ? yes C(14) Te(12) C(15) 96.2(6) ? ? ? yes Ru(1) Te(21) C(21) 114.3(4) ? ? ? yes Ru(1) Te(21) C(22) 109.0(4) ? ? ? yes C(21) Te(21) C(22) 91.8(6) ? ? ? yes Ru(1) Te(22) C(24) 106.9(4) ? ? ? yes Ru(1) Te(22) C(25) 109.2(4) ? ? ? yes C(24) Te(22) C(25) 91.6(6) ? ? ? yes Te(11) Ru(1) Te(12) 89.00(4) ? ? ? yes Te(11) Ru(1) Te(21) 92.25(4) ? ? ? yes Te(11) Ru(1) Te(22) 177.59(5) ? ? ? yes Te(11) Ru(1) Cl(1) 87.47(9) ? ? ? yes Te(11) Ru(1) P(1) 89.61(9) ? ? ? yes Te(12) Ru(1) Te(21) 168.15(5) ? ? ? yes Te(12) Ru(1) Te(22) 89.96(4) ? ? ? yes Te(12) Ru(1) Cl(1) 90.09(9) ? ? ? yes Te(12) Ru(1) P(1) 92.09(9) ? ? ? yes Te(21) Ru(1) Te(22) 88.33(4) ? ? ? yes Te(21) Ru(1) Cl(1) 78.21(9) ? ? ? yes Te(21) Ru(1) P(1) 99.69(9) ? ? ? yes Te(22) Ru(1) Cl(1) 90.35(9) ? ? ? yes Te(22) Ru(1) P(1) 92.60(9) ? ? ? yes Cl(1) Ru(1) P(1) 176.3(1) ? ? ? yes Ru(1) P(1) C(01) 114.1(4) ? ? ? yes Ru(1) P(1) C(07) 120.7(5) ? ? ? yes Ru(1) P(1) C(013) 114.6(4) ? ? ? yes C(01) P(1) C(07) 99.9(6) ? ? ? yes C(01) P(1) C(013) 107.3(5) ? ? ? yes C(07) P(1) C(013) 98.1(6) ? ? ? yes F(1) P(2) F(2) 91.3(6) ? ? ? yes F(1) P(2) F(3) 91.3(6) ? ? ? yes F(1) P(2) F(4) 179.9(5) ? ? ? yes F(1) P(2) F(5) 89.7(6) ? ? ? yes F(1) P(2) F(6) 89.2(6) ? ? ? yes F(2) P(2) F(3) 91.0(7) ? ? ? yes F(2) P(2) F(4) 88.7(6) ? ? ? yes F(2) P(2) F(5) 178.4(7) ? ? ? yes F(2) P(2) F(6) 89.3(6) ? ? ? yes F(3) P(2) F(4) 88.8(5) ? ? ? yes F(3) P(2) F(5) 90.2(6) ? ? ? yes F(3) P(2) F(6) 179.4(6) ? ? ? yes F(4) P(2) F(5) 90.2(6) ? ? ? yes F(4) P(2) F(6) 90.7(5) ? ? ? yes F(5) P(2) F(6) 89.4(6) ? ? ? yes P(1) C(01) C(02) 125.0(10) ? ? ? yes P(1) C(01) C(06) 116.1(9) ? ? ? yes C(02) C(01) C(06) 117(1) ? ? ? yes C(01) C(02) C(03) 121(1) ? ? ? yes C(01) C(02) H(02) 119.1 ? ? ? no C(03) C(02) H(02) 118.9 ? ? ? no C(02) C(03) C(04) 120(1) ? ? ? yes C(02) C(03) H(03) 119.6 ? ? ? no C(04) C(03) H(03) 119.8 ? ? ? no C(03) C(04) C(05) 119(1) ? ? ? yes C(03) C(04) H(04) 119.7 ? ? ? no C(05) C(04) H(04) 121.0 ? ? ? no C(04) C(05) C(06) 119(1) ? ? ? yes C(04) C(05) H(05) 119.8 ? ? ? no C(06) C(05) H(05) 120.8 ? ? ? no C(01) C(06) C(05) 121(1) ? ? ? yes C(01) C(06) H(06) 119.5 ? ? ? no C(05) C(06) H(06) 118.9 ? ? ? no P(1) C(07) C(08) 123(1) ? ? ? yes P(1) C(07) C(012) 117(1) ? ? ? yes C(08) C(07) C(012) 118(1) ? ? ? yes C(07) C(08) C(09) 119(1) ? ? ? yes C(07) C(08) H(08) 119.8 ? ? ? no C(09) C(08) H(08) 120.7 ? ? ? no C(08) C(09) C(010) 120(1) ? ? ? yes C(08) C(09) H(09) 119.1 ? ? ? no C(010) C(09) H(09) 120.6 ? ? ? no C(09) C(010) C(011) 120(1) ? ? ? yes C(09) C(010) H(010) 119.6 ? ? ? no C(011) C(010) H(010) 119.9 ? ? ? no Te(11) C(11) H(11c) 111.5 ? ? ? no Te(11) C(11) H(11a) 110.1 ? ? ? no Te(11) C(11) H(11b) 111.5 ? ? ? no H(11c) C(11) H(11a) 107.0 ? ? ? no H(11c) C(11) H(11b) 109.4 ? ? ? no H(11a) C(11) H(11b) 107.1 ? ? ? no C(010) C(011) C(012) 120(1) ? ? ? yes C(010) C(011) H(011) 120.1 ? ? ? no C(012) C(011) H(011) 119.5 ? ? ? no Te(11) C(12) C(13) 113(1) ? ? ? yes Te(11) C(12) H(12b) 109.4 ? ? ? no Te(11) C(12) H(12a) 109.4 ? ? ? no C(13) C(12) H(12b) 108.0 ? ? ? no C(13) C(12) H(12a) 108.5 ? ? ? no H(12b) C(12) H(12a) 107.4 ? ? ? no C(07) C(012) C(011) 120(1) ? ? ? yes C(07) C(012) H(012) 119.3 ? ? ? no C(011) C(012) H(012) 120.2 ? ? ? no C(12) C(13) C(14) 117(1) ? ? ? yes C(12) C(13) H(13a) 107.4 ? ? ? no C(12) C(13) H(13b) 107.9 ? ? ? no C(14) C(13) H(13a) 108.5 ? ? ? no C(14) C(13) H(13b) 107.3 ? ? ? no H(13a) C(13) H(13b) 107.5 ? ? ? no P(1) C(013) C(014) 118.6(10) ? ? ? yes P(1) C(013) C(018) 122(1) ? ? ? yes C(014) C(013) C(018) 118(1) ? ? ? yes Te(12) C(14) C(13) 116.3(10) ? ? ? yes Te(12) C(14) H(14a) 108.4 ? ? ? no Te(12) C(14) H(14b) 108.4 ? ? ? no C(13) C(14) H(14a) 108.2 ? ? ? no C(13) C(14) H(14b) 107.3 ? ? ? no H(14a) C(14) H(14b) 108.0 ? ? ? no C(013) C(014) C(015) 121(1) ? ? ? yes C(013) C(014) H(014) 119.5 ? ? ? no C(015) C(014) H(014) 119.0 ? ? ? no Te(12) C(15) H(15c) 111.3 ? ? ? no Te(12) C(15) H(15a) 111.1 ? ? ? no Te(12) C(15) H(15b) 110.8 ? ? ? no H(15c) C(15) H(15a) 108.3 ? ? ? no H(15c) C(15) H(15b) 107.8 ? ? ? no H(15a) C(15) H(15b) 107.4 ? ? ? no C(014) C(015) C(016) 119(1) ? ? ? yes C(014) C(015) H(015) 120.4 ? ? ? no C(016) C(015) H(015) 120.3 ? ? ? no C(015) C(016) C(017) 118(1) ? ? ? yes C(015) C(016) H(016) 120.6 ? ? ? no C(017) C(016) H(016) 121.1 ? ? ? no C(016) C(017) C(018) 121(1) ? ? ? yes C(016) C(017) H(017) 119.1 ? ? ? no C(018) C(017) H(017) 119.3 ? ? ? no C(013) C(018) C(017) 120(1) ? ? ? yes C(013) C(018) H(018) 119.4 ? ? ? no C(017) C(018) H(018) 120.2 ? ? ? no Te(21) C(21) H(21a) 110.4 ? ? ? no Te(21) C(21) H(21b) 111.3 ? ? ? no Te(21) C(21) H(21c) 110.4 ? ? ? no H(21a) C(21) H(21b) 108.7 ? ? ? no H(21a) C(21) H(21c) 107.3 ? ? ? no H(21b) C(21) H(21c) 108.7 ? ? ? no Te(21) C(22) C(23) 117(1) ? ? ? yes Te(21) C(22) H(22b) 108.9 ? ? ? no Te(21) C(22) H(22a) 108.8 ? ? ? no C(23) C(22) H(22b) 107.7 ? ? ? no C(23) C(22) H(22a) 106.1 ? ? ? no H(22b) C(22) H(22a) 107.3 ? ? ? no C(22) C(23) C(24) 115(1) ? ? ? yes C(22) C(23) H(23b) 106.9 ? ? ? no C(22) C(23) H(23a) 108.8 ? ? ? no C(24) C(23) H(23b) 108.2 ? ? ? no C(24) C(23) H(23a) 109.8 ? ? ? no H(23b) C(23) H(23a) 107.3 ? ? ? no Te(22) C(24) C(23) 114.3(10) ? ? ? yes Te(22) C(24) H(24b) 109.2 ? ? ? no Te(22) C(24) H(24a) 108.8 ? ? ? no C(23) C(24) H(24b) 108.5 ? ? ? no C(23) C(24) H(24a) 109.0 ? ? ? no H(24b) C(24) H(24a) 106.8 ? ? ? no Te(22) C(25) H(25a) 111.8 ? ? ? no Te(22) C(25) H(25b) 111.2 ? ? ? no Te(22) C(25) H(25c) 110.9 ? ? ? no H(25a) C(25) H(25b) 108.2 ? ? ? no H(25a) C(25) H(25c) 107.7 ? ? ? no H(25b) C(25) H(25c) 106.7 ? ? ? no #------------------------------------------------------------------------------ _publ_contact_author ; Dr Gillian Reid Department of Chemistry University of Southampton Highfield Southampton SO17 1BJ ; _publ_contact_letter ; This is the CIF file for [RuCl(PPh~3~){MeTe(CH~2~)~3~TeMe}~2~]PF~6~. ; data_so98_4 #------------------------------------------------------------------------------ _audit_creation_date 'Mon Jan 25 14:01:11 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 8.9645(6) _cell_length_b 18.896(2) _cell_length_c 8.9325(5) _cell_angle_alpha 94.536(6) _cell_angle_beta 95.649(5) _cell_angle_gamma 99.533(7) _cell_volume 1478.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0 _cell_measurement_reflns_used 25 _cell_measurement_2theta_min 37.6 _cell_measurement_2theta_max 45.1 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 2.607 _exptl_crystal_density_meas ? _chemical_formula_weight 1160.11 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H23 F12 N P2 Pd Te4 ' _chemical_formula_moiety '?' _chemical_formula_structural '[Pd{MeTe(CH~2~)~3~TeMe}~2~](PF~6~)~2~.MeCN' _chemical_compound_source 'diffusion of Et~2~O into MeCN solution' _exptl_crystal_F_000 1060.00 _exptl_absorpt_coefficient_mu 4.694 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 150.0 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7S' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.53 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 3 0 -4 3 0 0 3 _diffrn_reflns_number 5590 _reflns_number_total 5223 _reflns_number_observed 4284 _reflns_observed_criterion 2.00 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_2theta_min ? _diffrn_reflns_2theta_max 24.99 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.10251 _diffrn_orient_matrix_UB_12 0.00116 _diffrn_orient_matrix_UB_13 0.05650 _diffrn_orient_matrix_UB_21 0.00837 _diffrn_orient_matrix_UB_22 0.05288 _diffrn_orient_matrix_UB_23 0.02852 _diffrn_orient_matrix_UB_31 -0.04881 _diffrn_orient_matrix_UB_32 -0.01048 _diffrn_orient_matrix_UB_33 0.09365 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 36 0.003 0.002 'International Tables' H 0 46 0.000 0.000 'International Tables' P 0 4 0.102 0.094 'International Tables' F 0 24 0.017 0.010 'International Tables' Pd 0 2 -0.999 1.007 'International Tables' Te 0 8 -0.531 1.675 'International Tables' N 0 2 0.006 0.003 'International Tables' #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Te(1) 0.04998(5) 0.54249(3) 0.28394(5) 0.0191(1) Uij ? ? Te(2) 0.25249(5) 0.45103(3) 0.01560(5) 0.0231(1) Uij ? ? Te(3) 0.48467(5) 0.05023(3) -0.25950(5) 0.0213(1) Uij ? ? Te(4) 0.21148(5) -0.04895(2) -0.04038(5) 0.0188(1) Uij ? ? Pd(1) 0.0000 0.5000 0.0000 0.0167(2) Uij ? ? Pd(2) 0.5000 0.0000 0.0000 0.0169(2) Uij ? ? P(1) 0.3130(2) 0.6461(1) 0.7782(2) 0.0291(6) Uij ? ? P(2) 0.2885(2) 0.1363(1) 0.2878(2) 0.0231(5) Uij ? ? F(1) 0.4016(7) 0.7139(3) 0.8838(7) 0.071(2) Uij ? ? F(2) 0.4489(8) 0.6472(3) 0.6777(9) 0.093(3) Uij ? ? F(3) 0.3829(8) 0.5933(4) 0.8846(9) 0.089(3) Uij ? ? F(4) 0.2393(8) 0.6973(3) 0.6739(7) 0.076(2) Uij ? ? F(5) 0.1729(7) 0.6416(3) 0.8743(7) 0.074(2) Uij ? ? F(6) 0.2221(7) 0.5776(3) 0.6743(7) 0.069(2) Uij ? ? F(7) 0.4094(7) 0.1876(4) 0.3995(7) 0.085(2) Uij ? ? F(8) 0.4091(7) 0.1283(3) 0.1739(7) 0.065(2) Uij ? ? F(9) 0.3280(10) 0.0677(4) 0.3595(8) 0.098(3) Uij ? ? F(10) 0.1670(7) 0.0838(4) 0.1768(10) 0.116(3) Uij ? ? F(11) 0.1678(8) 0.1436(3) 0.4015(8) 0.083(2) Uij ? ? F(12) 0.2474(9) 0.2035(3) 0.2156(6) 0.082(2) Uij ? ? N(1) 0.353(2) 0.4979(8) 0.342(1) 0.039(4) Uij ? ? N(2) 0.857(2) -0.0034(9) 0.348(2) 0.044(5) Uij ? ? C(1) -0.2417(9) 0.6772(4) 0.4824(8) 0.025(2) Uij ? ? C(2) -0.1265(8) 0.6384(4) 0.4587(8) 0.025(2) Uij ? ? C(3) -0.1286(8) 0.6011(4) 0.3155(8) 0.020(2) Uij ? ? C(4) 0.2137(9) 0.6370(5) 0.2723(10) 0.037(2) Uij ? ? C(5) 0.187(1) 0.3539(5) 0.1130(9) 0.043(3) Uij ? ? C(6) 0.2437(8) 0.3970(4) -0.2026(8) 0.020(2) Uij ? ? C(7) 0.3580(9) 0.3575(4) -0.2291(8) 0.026(2) Uij ? ? C(8) 0.3562(9) 0.3209(4) -0.3690(9) 0.027(2) Uij ? ? C(9) 0.0350(9) -0.1494(4) 0.1533(9) 0.029(2) Uij ? ? C(10) 0.1779(8) -0.1089(4) 0.1478(8) 0.021(2) Uij ? ? C(11) 0.209(1) -0.1426(4) -0.1919(9) 0.036(2) Uij ? ? C(12) 0.3932(9) 0.1436(5) -0.203(1) 0.041(3) Uij ? ? C(13) 0.7061(8) 0.1100(4) -0.2631(8) 0.021(2) Uij ? ? C(14) 0.7335(9) 0.1487(4) -0.3840(8) 0.026(2) Uij ? ? C(15) 0.8782(9) 0.1889(4) -0.3899(8) 0.026(2) Uij ? ? C(16) 0.9923(9) 0.1891(4) -0.2733(10) 0.033(2) Uij ? ? C(17) 0.4422(8) 0.5000(4) 0.4385(9) 0.028(2) Uij ? ? C(18) 0.9417(9) -0.0010(5) 0.4362(9) 0.033(2) Uij ? ? H(1) -0.2416 0.7029 0.5787 0.0304 Uiso ? ? H(2) -0.0471 0.6372 0.5372 0.0297 Uiso ? ? H(3) 0.3096 0.6237 0.2578 0.0440 Uiso ? ? H(4) 0.1818 0.6621 0.1904 0.0440 Uiso ? ? H(5) 0.2237 0.6674 0.3641 0.0440 Uiso ? ? H(6) 0.1852 0.3633 0.2178 0.0502 Uiso ? ? H(7) 0.0920 0.3296 0.0660 0.0502 Uiso ? ? H(8) 0.2622 0.3230 0.0974 0.0502 Uiso ? ? H(9) 0.4373 0.3557 -0.1507 0.0307 Uiso ? ? H(10) 0.4346 0.2941 -0.3875 0.0317 Uiso ? ? H(11) -0.0444 -0.1498 0.0741 0.0348 Uiso ? ? H(12) 0.1137 -0.1738 -0.1956 0.0419 Uiso ? ? H(13) 0.2234 -0.1286 -0.2899 0.0419 Uiso ? ? H(14) 0.2884 -0.1669 -0.1572 0.0419 Uiso ? ? H(15) 0.4436 0.1669 -0.1098 0.0501 Uiso ? ? H(16) 0.4067 0.1751 -0.2802 0.0501 Uiso ? ? H(17) 0.2874 0.1301 -0.1950 0.0501 Uiso ? ? H(18) 0.6544 0.1482 -0.4637 0.0317 Uiso ? ? H(19) 0.8983 0.2162 -0.4725 0.0316 Uiso ? ? H(20) 1.0904 0.2169 -0.2765 0.0402 Uiso ? ? 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 Te(1) 0.0188(2) 0.0243(3) 0.0146(2) 0.0082(2) -0.0008(2) -0.0007(2) Te(2) 0.0229(3) 0.0302(3) 0.0169(2) 0.0136(2) -0.0035(2) -0.0048(2) Te(3) 0.0164(2) 0.0261(3) 0.0204(2) 0.0004(2) -0.0010(2) 0.0070(2) Te(4) 0.0174(2) 0.0221(3) 0.0161(2) 0.0016(2) -0.0008(2) 0.0038(2) Pd(1) 0.0181(4) 0.0203(4) 0.0131(4) 0.0078(3) 0.0015(3) -0.0004(3) Pd(2) 0.0166(4) 0.0176(4) 0.0166(4) 0.0018(3) 0.0029(3) 0.0034(3) P(1) 0.026(1) 0.025(1) 0.035(1) 0.0014(9) 0.0042(9) 0.0002(9) P(2) 0.026(1) 0.0188(10) 0.025(1) 0.0044(8) 0.0051(8) -0.0012(8) F(1) 0.074(4) 0.057(4) 0.065(4) -0.015(3) -0.012(3) -0.017(3) F(2) 0.073(5) 0.063(4) 0.149(7) -0.004(4) 0.078(5) -0.007(4) F(3) 0.077(5) 0.070(5) 0.122(6) 0.022(4) -0.018(4) 0.042(4) F(4) 0.100(5) 0.055(4) 0.069(4) 0.020(4) -0.027(4) 0.015(3) F(5) 0.060(4) 0.076(4) 0.089(5) 0.002(3) 0.050(4) -0.007(4) F(6) 0.080(5) 0.042(3) 0.070(4) -0.021(3) 0.007(4) -0.021(3) F(7) 0.056(4) 0.105(6) 0.080(5) 0.017(4) -0.021(4) -0.058(4) F(8) 0.079(4) 0.033(3) 0.087(4) 0.001(3) 0.060(4) -0.005(3) F(9) 0.183(8) 0.068(5) 0.079(5) 0.085(5) 0.059(5) 0.040(4) F(10) 0.053(4) 0.109(6) 0.156(8) 0.001(4) -0.022(5) -0.094(6) F(11) 0.099(5) 0.040(3) 0.121(6) 0.008(3) 0.085(5) 0.001(4) F(12) 0.158(7) 0.067(4) 0.042(3) 0.070(5) 0.021(4) 0.019(3) N(1) 0.038(8) 0.06(1) 0.023(7) 0.025(8) -0.005(7) -0.004(7) N(2) 0.023(8) 0.06(1) 0.045(10) -0.007(7) 0.003(7) 0.018(8) C(1) 0.040(5) 0.018(4) 0.021(4) 0.005(3) 0.017(4) 0.005(3) C(2) 0.027(4) 0.027(4) 0.023(4) 0.012(3) 0.003(3) 0.002(3) C(3) 0.025(4) 0.016(4) 0.021(4) 0.006(3) 0.009(3) 0.000(3) C(4) 0.022(4) 0.037(5) 0.046(5) -0.003(4) 0.001(4) -0.004(4) C(5) 0.065(6) 0.045(5) 0.028(5) 0.030(5) 0.010(4) 0.012(4) C(6) 0.022(4) 0.019(4) 0.019(4) 0.001(3) 0.008(3) 0.000(3) C(7) 0.030(4) 0.027(4) 0.021(4) 0.005(3) 0.004(3) 0.002(3) C(8) 0.029(4) 0.014(4) 0.039(5) 0.006(3) 0.015(4) -0.001(3) C(9) 0.022(4) 0.035(5) 0.030(4) 0.004(3) 0.003(3) 0.003(4) C(10) 0.019(4) 0.028(4) 0.018(4) 0.007(3) 0.006(3) 0.002(3) C(11) 0.050(5) 0.027(4) 0.025(4) -0.005(4) 0.005(4) -0.008(4) C(12) 0.026(5) 0.039(5) 0.062(6) 0.012(4) 0.011(4) 0.018(5) C(13) 0.020(4) 0.018(4) 0.024(4) 0.001(3) 0.003(3) 0.006(3) C(14) 0.028(4) 0.030(4) 0.020(4) 0.000(3) 0.005(3) 0.005(3) C(15) 0.032(4) 0.023(4) 0.025(4) 0.002(3) 0.008(3) 0.006(3) C(16) 0.022(4) 0.035(5) 0.042(5) -0.004(4) 0.011(4) 0.011(4) C(17) 0.020(4) 0.032(4) 0.034(5) 0.007(3) 0.002(4) 0.006(4) C(18) 0.022(4) 0.043(5) 0.029(5) -0.006(4) -0.007(4) 0.014(4) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _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 4284 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0309 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0362 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.933 _refine_ls_shift/esd_max 0.0340 _refine_ls_shift/esd_mean ? _refine_diff_density_min -1.15 _refine_diff_density_max 1.25 #------------------------------------------------------------------------------ _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 Te(1) Pd(1) 2.5716(4) ? ? yes Te(1) C(3) 2.120(7) ? ? yes Te(1) C(4) 2.132(8) ? ? yes Te(2) Pd(1) 2.5789(5) ? ? yes Te(2) C(5) 2.112(9) ? ? yes Te(2) C(6) 2.116(7) ? ? yes Te(3) Pd(2) 2.5732(5) ? ? yes Te(3) C(12) 2.112(9) ? ? yes Te(3) C(13) 2.120(7) ? ? yes Te(4) Pd(2) 2.5781(5) ? ? yes Te(4) C(10) 2.118(7) ? ? yes Te(4) C(11) 2.136(8) ? ? yes P(1) F(1) 1.576(6) ? ? yes P(1) F(2) 1.581(6) ? ? yes P(1) F(3) 1.592(6) ? ? yes P(1) F(4) 1.573(6) ? ? yes P(1) F(5) 1.584(5) ? ? yes P(1) F(6) 1.586(5) ? ? yes P(2) F(7) 1.548(6) ? ? yes P(2) F(8) 1.572(5) ? ? yes P(2) F(9) 1.567(6) ? ? yes P(2) F(10) 1.558(6) ? ? yes P(2) F(11) 1.570(6) ? ? yes P(2) F(12) 1.550(6) ? ? yes N(1) C(17) 1.11(1) ? ? yes N(2) C(18) 1.03(2) ? ? yes C(1) C(2) 1.39(1) ? ? yes C(1) C(8) 1.38(1) ? ? yes C(2) C(3) 1.408(10) ? ? yes C(3) C(6) 1.377(10) ? ? yes C(6) C(7) 1.392(10) ? ? yes C(7) C(8) 1.38(1) ? ? yes C(9) C(10) 1.39(1) ? ? yes C(9) C(16) 1.38(1) ? ? yes C(10) C(13) 1.393(10) ? ? yes C(13) C(14) 1.372(10) ? ? yes C(14) C(15) 1.40(1) ? ? yes C(15) C(16) 1.38(1) ? ? yes C(17) C(17) 1.43(1) ? ? yes C(18) C(18) 1.46(2) ? ? yes #------------------------------------------------------------------------------ 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 Pd(1) Te(1) C(3) 102.3(2) ? ? ? yes Pd(1) Te(1) C(4) 98.3(2) ? ? ? yes C(3) Te(1) C(4) 93.6(3) ? ? ? yes Pd(1) Te(2) C(5) 100.5(2) ? ? ? yes Pd(1) Te(2) C(6) 102.4(2) ? ? ? yes C(5) Te(2) C(6) 92.8(3) ? ? ? yes Pd(2) Te(3) C(12) 99.4(3) ? ? ? yes Pd(2) Te(3) C(13) 103.2(2) ? ? ? yes C(12) Te(3) C(13) 92.8(3) ? ? ? yes Pd(2) Te(4) C(10) 102.7(2) ? ? ? yes Pd(2) Te(4) C(11) 99.7(2) ? ? ? yes C(10) Te(4) C(11) 93.6(3) ? ? ? yes Te(1) Pd(1) Te(1) 180.0 ? ? ? yes Te(1) Pd(1) Te(2) 90.02(1) ? ? ? yes Te(1) Pd(1) Te(2) 89.98(1) ? ? ? yes Te(1) Pd(1) Te(2) 89.98(1) ? ? ? yes Te(1) Pd(1) Te(2) 90.02(1) ? ? ? yes Te(2) Pd(1) Te(2) 180.0 ? ? ? yes Te(3) Pd(2) Te(3) 180.0 ? ? ? yes Te(3) Pd(2) Te(4) 90.33(1) ? ? ? yes Te(3) Pd(2) Te(4) 89.67(1) ? ? ? yes Te(3) Pd(2) Te(4) 89.67(1) ? ? ? yes Te(3) Pd(2) Te(4) 90.33(1) ? ? ? yes Te(4) Pd(2) Te(4) 180.0 ? ? ? yes F(1) P(1) F(2) 91.6(4) ? ? ? yes F(1) P(1) F(3) 90.9(4) ? ? ? yes F(1) P(1) F(4) 89.9(3) ? ? ? yes F(1) P(1) F(5) 91.1(3) ? ? ? yes F(1) P(1) F(6) 179.0(4) ? ? ? yes F(2) P(1) F(3) 91.0(4) ? ? ? yes F(2) P(1) F(4) 90.4(4) ? ? ? yes F(2) P(1) F(5) 177.3(4) ? ? ? yes F(2) P(1) F(6) 89.4(4) ? ? ? yes F(3) P(1) F(4) 178.4(4) ? ? ? yes F(3) P(1) F(5) 88.8(4) ? ? ? yes F(3) P(1) F(6) 88.7(4) ? ? ? yes F(4) P(1) F(5) 89.8(4) ? ? ? yes F(4) P(1) F(6) 90.5(4) ? ? ? yes F(5) P(1) F(6) 87.9(3) ? ? ? yes F(7) P(2) F(8) 91.1(3) ? ? ? yes F(7) P(2) F(9) 92.6(4) ? ? ? yes F(7) P(2) F(10) 179.2(5) ? ? ? yes F(7) P(2) F(11) 89.2(4) ? ? ? yes F(7) P(2) F(12) 88.2(4) ? ? ? yes F(8) P(2) F(9) 89.1(3) ? ? ? yes F(8) P(2) F(10) 89.2(4) ? ? ? yes F(8) P(2) F(11) 179.6(3) ? ? ? yes F(8) P(2) F(12) 91.0(3) ? ? ? yes F(9) P(2) F(10) 86.7(5) ? ? ? yes F(9) P(2) F(11) 90.5(4) ? ? ? yes F(9) P(2) F(12) 179.2(5) ? ? ? yes F(10) P(2) F(11) 90.6(4) ? ? ? yes F(10) P(2) F(12) 92.5(5) ? ? ? yes F(11) P(2) F(12) 89.3(4) ? ? ? yes C(2) C(1) C(8) 120.9(7) ? ? ? yes C(1) C(2) C(3) 118.5(7) ? ? ? yes Te(1) C(3) C(2) 117.3(5) ? ? ? yes Te(1) C(3) C(6) 122.4(5) ? ? ? yes C(2) C(3) C(6) 120.3(6) ? ? ? yes Te(2) C(6) C(3) 122.2(5) ? ? ? yes Te(2) C(6) C(7) 117.6(5) ? ? ? yes C(3) C(6) C(7) 120.1(6) ? ? ? yes C(6) C(7) C(8) 119.7(7) ? ? ? yes C(1) C(8) C(7) 120.5(7) ? ? ? yes C(10) C(9) C(16) 120.1(7) ? ? ? yes Te(4) C(10) C(9) 118.0(5) ? ? ? yes Te(4) C(10) C(13) 122.6(5) ? ? ? yes C(9) C(10) C(13) 119.4(7) ? ? ? yes Te(3) C(13) C(10) 121.2(5) ? ? ? yes Te(3) C(13) C(14) 118.1(5) ? ? ? yes C(10) C(13) C(14) 120.7(7) ? ? ? yes C(13) C(14) C(15) 119.6(7) ? ? ? yes C(14) C(15) C(16) 119.6(7) ? ? ? yes C(9) C(16) C(15) 120.6(7) ? ? ? yes N(1) C(17) C(17) 177(1) ? ? ? yes N(2) C(18) C(18) 178(1) ? ? ? yes #------------------------------------------------------------------------------ _publ_contact_author ; Dr G. Reid Department of Chemistry University of Southampton Highfield Southampton SO17 1BJ ; _publ_contact_letter ; This is the CIF file for [Pd{MeTe(CH~2~)~3~TeMe}~2~](PF~6~)~2~.MeCN. ; _publ_contact_author_phone ' 01703 593609 ' _publ_contact_author_fax ' 01703 593781 ' _publ_contact_author_email ' gr@soton.ac.uk '