# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1710 data_[Ir2(O2CMe)2Cl2(CO)2(MeCN)2]_2 #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 18:15:48 1999' _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 711.56 _chemical_formula_analytical ? _chemical_formula_sum 'C10 H12 Cl2 Ir2 N2 O6 ' _chemical_formula_moiety 'C10 H12 Cl2 Ir2 N2 O6 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 15.681(1) _cell_length_b 11.324(2) _cell_length_c 9.807(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1741.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 14.8 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21 ' _symmetry_Int_Tables_number 33 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.165 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.714 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288.00 _exptl_absorpt_coefficient_mu 15.640 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.131 _exptl_absorpt_correction_T_max 0.209 _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_% 0.44 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -4 0 -1 -3 1 -2 -3 1 _diffrn_reflns_number 2119 _reflns_number_total 2119 _reflns_number_gt 1621 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.111 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00430 _diffrn_orient_matrix_UB_12 -0.08770 _diffrn_orient_matrix_UB_13 -0.01016 _diffrn_orient_matrix_UB_21 -0.01460 _diffrn_orient_matrix_UB_22 -0.00994 _diffrn_orient_matrix_UB_23 0.09860 _diffrn_orient_matrix_UB_31 -0.06191 _diffrn_orient_matrix_UB_32 -0.00368 _diffrn_orient_matrix_UB_33 -0.02404 #------------------------------------------------------------------------------ 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) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;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 Ir(1) Ir 0.81038(4) -0.04383(6) 0.476(8) 0.0309(2) Uani 1.00 d . Ir(2) Ir 0.71521(5) 0.13463(7) 0.531(8) 0.0317(2) Uani 1.00 d . Cl(1) Cl 0.8945(3) -0.0263(6) 0.672(8) 0.053(2) Uani 1.00 d . Cl(2) Cl 0.5917(3) 0.0271(5) 0.578(8) 0.053(2) Uani 1.00 d . O(1) O 0.7439(8) -0.051(1) 0.296(8) 0.036(3) Uani 1.00 d . O(2) O 0.681(1) 0.124(1) 0.327(8) 0.047(4) Uani 1.00 d . O(3) O 0.8879(8) 0.083(1) 0.383(8) 0.037(4) Uani 1.00 d . O(4) O 0.8179(8) 0.235(1) 0.472(8) 0.045(4) Uani 1.00 d . O(5) O 0.7035(9) -0.220(2) 0.612(8) 0.065(6) Uani 1.00 d . O(6) O 0.756(1) 0.146(2) 0.825(8) 0.074(6) Uani 1.00 d . N(1) N 0.904(1) -0.169(2) 0.396(8) 0.046(5) Uani 1.00 d . N(2) N 0.650(1) 0.299(1) 0.534(8) 0.043(4) Uani 1.00 d . C(1) C 0.702(1) 0.032(2) 0.257(8) 0.031(4) Uani 1.00 d . C(2) C 0.659(1) 0.024(2) 0.119(8) 0.041(6) Uani 1.00 d . C(3) C 0.877(1) 0.189(2) 0.407(8) 0.037(5) Uani 1.00 d . C(4) C 0.945(1) 0.272(2) 0.342(8) 0.044(6) Uani 1.00 d . C(5) C 0.744(1) -0.154(2) 0.559(8) 0.047(7) Uani 1.00 d . C(6) C 0.739(1) 0.139(2) 0.710(8) 0.040(5) Uani 1.00 d . C(7) C 0.956(1) -0.223(2) 0.358(8) 0.039(6) Uani 1.00 d . C(8) C 1.032(1) -0.287(2) 0.305(8) 0.064(8) Uani 1.00 d . C(9) C 0.623(1) 0.391(1) 0.529(8) 0.031(4) Uani 1.00 d . C(10) C 0.596(1) 0.514(2) 0.535(8) 0.052(6) Uani 1.00 d . H(1) H 0.6268 0.0941 0.1014 0.0474 Uiso 1.00 calc . H(2) H 0.6195 -0.0418 0.1174 0.0474 Uiso 1.00 calc . H(3) H 0.6995 0.0131 0.0492 0.0474 Uiso 1.00 calc . H(4) H 0.9225 0.3083 0.2601 0.0528 Uiso 1.00 calc . H(5) H 0.9618 0.3335 0.4023 0.0528 Uiso 1.00 calc . H(6) H 0.9946 0.2281 0.3160 0.0528 Uiso 1.00 calc . H(7) H 1.0795 -0.2321 0.2918 0.0720 Uiso 1.00 calc . H(8) H 1.0504 -0.3476 0.3630 0.0720 Uiso 1.00 calc . H(9) H 1.0201 -0.3198 0.2160 0.0720 Uiso 1.00 calc . H(10) H 0.5669 0.5367 0.4513 0.0596 Uiso 1.00 calc . H(11) H 0.5581 0.5276 0.6084 0.0596 Uiso 1.00 calc . H(12) H 0.6441 0.5660 0.5443 0.0596 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 Ir(1) 0.0300(3) 0.0305(3) 0.0322(4) 0.0037(3) 0.0025(4) 0.0001(4) Ir(2) 0.0329(3) 0.0322(3) 0.0298(4) 0.0061(3) 0.0006(4) -0.0012(4) Cl(1) 0.041(3) 0.075(4) 0.043(3) 0.015(3) -0.014(2) -0.005(3) Cl(2) 0.035(2) 0.044(3) 0.081(5) 0.003(2) 0.015(3) 0.008(3) O(1) 0.038(7) 0.030(7) 0.039(6) 0.002(6) -0.011(5) -0.016(7) O(2) 0.057(10) 0.054(9) 0.030(4) 0.015(8) -0.007(7) -0.015(7) O(3) 0.036(7) 0.038(6) 0.038(9) -0.003(5) 0.010(6) 0.005(6) O(4) 0.047(7) 0.030(6) 0.057(9) -0.008(4) 0.024(7) -0.016(8) O(5) 0.047(10) 0.07(1) 0.08(1) -0.008(7) 0.020(9) 0.05(1) O(6) 0.08(1) 0.11(2) 0.029(5) 0.02(1) -0.007(9) 0.00(1) N(1) 0.028(8) 0.040(10) 0.07(1) 0.015(6) -0.003(8) -0.013(9) N(2) 0.055(10) 0.037(7) 0.038(9) 0.024(6) -0.02(1) 0.00(1) C(1) 0.030(10) 0.036(8) 0.025(9) -0.009(6) -0.011(7) 0.006(6) C(2) 0.04(1) 0.06(1) 0.03(1) 0.00(1) -0.021(9) -0.01(1) C(3) 0.036(9) 0.037(6) 0.04(1) 0.012(7) 0.002(7) 0.018(9) C(4) 0.04(1) 0.02(1) 0.07(2) 0.002(8) 0.01(1) 0.00(1) C(5) 0.04(1) 0.04(1) 0.06(2) -0.011(9) 0.03(1) -0.014(9) C(6) 0.04(1) 0.05(1) 0.028(4) 0.02(1) 0.006(9) 0.00(1) C(7) 0.034(9) 0.03(1) 0.05(1) 0.000(7) 0.001(9) -0.027(10) C(8) 0.03(1) 0.10(2) 0.06(2) 0.03(1) 0.01(1) -0.03(2) C(9) 0.022(8) 0.034(6) 0.037(9) 0.002(6) -0.008(10) 0.00(1) C(10) 0.07(1) 0.036(7) 0.05(1) 0.020(10) 0.00(1) -0.02(1) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on 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 calculated 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. thus the refinement was done using all reflections. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factor 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 'w = 1/[\s^2^(Fo^2^) + 0.00090(Fo^2^)^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.0013(1) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2119 _refine_ls_number_parameters 200 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0707 _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0908 _refine_ls_wR_factor_gt 0.0809 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_shift/su_max 0.0070 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -2.03 _refine_diff_density_max 2.30 #------------------------------------------------------------------------------ _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 Ir(1) Ir(2) 2.569(1) 1_555 1_555 yes Ir(1) Cl(1) 2.341(6) 1_555 1_555 yes Ir(1) O(1) 2.06(1) 1_555 1_555 yes Ir(1) O(3) 2.09(1) 1_555 1_555 yes Ir(1) N(1) 2.18(2) 1_555 1_555 yes Ir(1) C(5) 1.82(2) 1_555 1_555 yes Ir(2) Cl(2) 2.335(5) 1_555 1_555 yes Ir(2) O(2) 2.07(2) 1_555 1_555 yes Ir(2) O(4) 2.05(1) 1_555 1_555 yes Ir(2) N(2) 2.13(1) 1_555 1_555 yes Ir(2) C(6) 1.80(2) 1_555 1_555 yes O(1) C(1) 1.21(2) 1_555 1_555 yes O(2) C(1) 1.29(2) 1_555 1_555 yes O(3) C(3) 1.24(2) 1_555 1_555 yes O(4) C(3) 1.24(2) 1_555 1_555 yes O(5) C(5) 1.11(2) 1_555 1_555 yes O(6) C(6) 1.16(3) 1_555 1_555 yes N(1) C(7) 1.09(2) 1_555 1_555 yes N(2) C(9) 1.12(2) 1_555 1_555 yes C(1) C(2) 1.52(3) 1_555 1_555 yes C(3) C(4) 1.55(3) 1_555 1_555 yes C(7) C(8) 1.48(3) 1_555 1_555 yes C(9) C(10) 1.46(2) 1_555 1_555 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 Ir(2) Ir(1) Cl(1) 95.1(2) 1_555 1_555 1_555 yes Ir(2) Ir(1) O(1) 85.1(4) 1_555 1_555 1_555 yes Ir(2) Ir(1) O(3) 83.7(4) 1_555 1_555 1_555 yes Ir(2) Ir(1) N(1) 167.0(5) 1_555 1_555 1_555 yes Ir(2) Ir(1) C(5) 96.4(6) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) 175.2(4) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(3) 88.5(5) 1_555 1_555 1_555 yes Cl(1) Ir(1) N(1) 88.5(5) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) 90.8(8) 1_555 1_555 1_555 yes O(1) Ir(1) O(3) 86.8(6) 1_555 1_555 1_555 yes O(1) Ir(1) N(1) 90.2(6) 1_555 1_555 1_555 yes O(1) Ir(1) C(5) 93.9(9) 1_555 1_555 1_555 yes O(3) Ir(1) N(1) 84.0(6) 1_555 1_555 1_555 yes O(3) Ir(1) C(5) 179.3(9) 1_555 1_555 1_555 yes N(1) Ir(1) C(5) 96.0(8) 1_555 1_555 1_555 yes Ir(1) Ir(2) Cl(2) 96.5(1) 1_555 1_555 1_555 yes Ir(1) Ir(2) O(2) 84.4(4) 1_555 1_555 1_555 yes Ir(1) Ir(2) O(4) 85.3(3) 1_555 1_555 1_555 yes Ir(1) Ir(2) N(2) 166.5(6) 1_555 1_555 1_555 yes Ir(1) Ir(2) C(6) 96.0(7) 1_555 1_555 1_555 yes Cl(2) Ir(2) O(2) 87.2(5) 1_555 1_555 1_555 yes Cl(2) Ir(2) O(4) 174.3(6) 1_555 1_555 1_555 yes Cl(2) Ir(2) N(2) 93.0(5) 1_555 1_555 1_555 yes Cl(2) Ir(2) C(6) 89.6(8) 1_555 1_555 1_555 yes O(2) Ir(2) O(4) 87.7(7) 1_555 1_555 1_555 yes O(2) Ir(2) N(2) 86.5(7) 1_555 1_555 1_555 yes O(2) Ir(2) C(6) 176.7(10) 1_555 1_555 1_555 yes O(4) Ir(2) N(2) 84.4(6) 1_555 1_555 1_555 yes O(4) Ir(2) C(6) 95.6(10) 1_555 1_555 1_555 yes N(2) Ir(2) C(6) 93.7(9) 1_555 1_555 1_555 yes Ir(1) O(1) C(1) 121(1) 1_555 1_555 1_555 yes Ir(2) O(2) C(1) 119(1) 1_555 1_555 1_555 yes Ir(1) O(3) C(3) 120(1) 1_555 1_555 1_555 yes Ir(2) O(4) C(3) 120(1) 1_555 1_555 1_555 yes Ir(1) N(1) C(7) 173(1) 1_555 1_555 1_555 yes Ir(2) N(2) C(9) 172(1) 1_555 1_555 1_555 yes O(1) C(1) O(2) 126(1) 1_555 1_555 1_555 yes O(1) C(1) C(2) 118(1) 1_555 1_555 1_555 yes O(2) C(1) C(2) 114(1) 1_555 1_555 1_555 yes C(1) C(2) H(1) 110(4) 1_555 1_555 1_555 no C(1) C(2) H(2) 109(4) 1_555 1_555 1_555 no C(1) C(2) H(3) 110(3) 1_555 1_555 1_555 no H(1) C(2) H(2) 107(2) 1_555 1_555 1_555 no H(1) C(2) H(3) 109(6) 1_555 1_555 1_555 no H(2) C(2) H(3) 108(5) 1_555 1_555 1_555 no O(3) C(3) O(4) 127(1) 1_555 1_555 1_555 yes O(3) C(3) C(4) 114(1) 1_555 1_555 1_555 yes O(4) C(3) C(4) 118(1) 1_555 1_555 1_555 yes C(3) C(4) H(4) 110(1) 1_555 1_555 1_555 no C(3) C(4) H(5) 112(3) 1_555 1_555 1_555 no C(3) C(4) H(6) 110(2) 1_555 1_555 1_555 no H(4) C(4) H(5) 107(2) 1_555 1_555 1_555 no H(4) C(4) H(6) 107(7) 1_555 1_555 1_555 no H(5) C(4) H(6) 108(3) 1_555 1_555 1_555 no Ir(1) C(5) O(5) 178(2) 1_555 1_555 1_555 yes Ir(2) C(6) O(6) 177(2) 1_555 1_555 1_555 yes N(1) C(7) C(8) 175(2) 1_555 1_555 1_555 yes C(7) C(8) H(7) 109(2) 1_555 1_555 1_555 no C(7) C(8) H(8) 113(3) 1_555 1_555 1_555 no C(7) C(8) H(9) 110(2) 1_555 1_555 1_555 no H(7) C(8) H(8) 107(3) 1_555 1_555 1_555 no H(7) C(8) H(9) 105(6) 1_555 1_555 1_555 no H(8) C(8) H(9) 109(3) 1_555 1_555 1_555 no N(2) C(9) C(10) 173(2) 1_555 1_555 1_555 yes C(9) C(10) H(10) 110(2) 1_555 1_555 1_555 no C(9) C(10) H(11) 111(2) 1_555 1_555 1_555 no C(9) C(10) H(12) 111(1) 1_555 1_555 1_555 no H(10) C(10) H(11) 107(2) 1_555 1_555 1_555 no H(10) C(10) H(12) 106(5) 1_555 1_555 1_555 no H(11) C(10) H(12) 108(5) 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 Ir(1) Ir(2) O(2) C(1) 12(1) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) O(4) C(3) 15(1) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) N(2) C(9) -34(15) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) C(6) O(6) 119(52) 1_555 1_555 1_555 1_555 yes Ir(1) O(1) C(1) O(2) -11(2) 1_555 1_555 1_555 1_555 yes Ir(1) O(1) C(1) C(2) 176(1) 1_555 1_555 1_555 1_555 yes Ir(1) O(3) C(3) O(4) -7(3) 1_555 1_555 1_555 1_555 yes Ir(1) O(3) C(3) C(4) 174(1) 1_555 1_555 1_555 1_555 yes Ir(1) N(1) C(7) C(8) -20(46) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) O(1) C(1) 15(1) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) O(3) C(3) 14(1) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) N(1) C(7) 53(19) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) C(5) O(5) -73.6 1_555 1_555 1_555 1_555 yes Ir(2) O(2) C(1) O(1) -4(2) 1_555 1_555 1_555 1_555 yes Ir(2) O(2) C(1) C(2) 168(1) 1_555 1_555 1_555 1_555 yes Ir(2) O(4) C(3) O(3) -8(3) 1_555 1_555 1_555 1_555 yes Ir(2) O(4) C(3) C(4) 169(1) 1_555 1_555 1_555 1_555 yes Ir(2) N(2) C(9) C(10) -63(33) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) Cl(2) -110.0(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) O(2) 163.5(5) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) O(4) 75.4(6) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) N(2) 115(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) C(6) -19.7(8) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) C(1) -77(5) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(3) C(3) -80(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) N(1) C(7) -52(18) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) O(5) 21.7 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) O(1) 74.8(4) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) O(3) 162.1(5) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) N(1) 144(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) C(5) -18.6(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) O(2) C(1) -84(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) O(4) C(3) -93(3) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) N(2) C(9) -168(14) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) C(6) O(6) -143(52) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) O(2) -11.7(6) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) O(4) -99.8(7) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) N(2) -59(1) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) C(6) 165.1(9) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) O(3) C(3) 100(1) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) N(1) C(7) 122(18) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) C(5) O(5) -159.1 1_555 1_555 1_555 1_555 yes O(2) Ir(2) Ir(1) O(3) 75.6(6) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) Ir(1) N(1) 57(2) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) Ir(1) C(5) -105.1(9) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) O(4) C(3) -68(1) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) N(2) C(9) -81(14) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) C(6) O(6) -143(45) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) Ir(2) O(4) -12.5(7) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) Ir(2) N(2) 27(2) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) Ir(2) C(6) -107.6(9) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) O(1) C(1) -67(1) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) N(1) C(7) 35(18) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) C(5) O(5) 26.2 1_555 1_555 1_555 1_555 yes O(4) Ir(2) Ir(1) N(1) -30(2) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) Ir(1) C(5) 166.8(10) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) O(2) C(1) 98(1) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) N(2) C(9) 6(14) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) C(6) O(6) 34(52) 1_555 1_555 1_555 1_555 yes O(5) C(5) Ir(1) N(1) 110.3 1_555 1_555 1_555 1_555 yes O(6) C(6) Ir(2) N(2) -50(52) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) Ir(2) N(2) 10(2) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) Ir(2) C(6) -125(2) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) O(1) C(1) -151(1) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) O(3) C(3) -169(1) 1_555 1_555 1_555 1_555 yes N(2) Ir(2) Ir(1) C(5) -152(2) 1_555 1_555 1_555 1_555 yes N(2) Ir(2) O(2) C(1) -177(1) 1_555 1_555 1_555 1_555 yes N(2) Ir(2) O(4) C(3) -155(1) 1_555 1_555 1_555 1_555 yes C(1) O(1) Ir(1) C(5) 112(1) 1_555 1_555 1_555 1_555 yes C(1) O(2) Ir(2) C(6) -84(14) 1_555 1_555 1_555 1_555 yes C(3) O(3) Ir(1) C(5) -84(59) 1_555 1_555 1_555 1_555 yes C(3) O(4) Ir(2) C(6) 111(1) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) Ir(2) C(6) 71(1) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) N(1) C(7) -143(18) 1_555 1_555 1_555 1_555 yes C(6) Ir(2) N(2) C(9) 101(14) 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 Ir(1) Ir(2) 2.569(1) 1_555 1_555 ? Cl(1) C(10) 3.44(2) 1_555 4_555 ? Cl(1) C(10) 3.59(3) 1_555 3_645 ? O(1) C(9) 3.41(3) 1_555 3_644 ? O(1) O(6) 3.45(3) 1_555 3_644 ? O(1) N(2) 3.51(2) 1_555 3_644 ? O(2) O(5) 3.29(2) 1_555 3_654 ? O(3) C(10) 3.51(3) 1_555 3_644 ? O(4) O(5) 3.58(3) 1_555 3_654 ? O(5) C(4) 3.24(3) 1_555 3_645 ? O(5) O(6) 3.26(3) 1_555 3_644 ? O(5) C(3) 3.32(3) 1_555 3_645 ? O(5) C(1) 3.48(2) 1_555 3_645 ? O(5) C(10) 3.53(3) 1_555 1_545 ? O(6) C(5) 3.23(3) 1_555 3_655 ? O(6) N(1) 3.34(3) 1_555 3_655 ? O(6) C(10) 3.44(3) 1_555 3_645 ? O(6) C(2) 3.53(3) 1_555 1_556 ? N(2) C(7) 3.60(3) 1_555 3_655 ? #------------------------------------------------------------------------------ #===END data_[Ir2(O2CMe)2Cl2(CO)2(DMSO)2]_3 #------------------------------------------------------------------------------ _audit_creation_date 'Sat Sep 4 19:36:05 1999' _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 785.71 _chemical_formula_analytical ? _chemical_formula_sum 'C10 H18 Cl2 Ir2 O8 S2 ' _chemical_formula_moiety 'C10 H18 Cl2 Ir2 O8 S2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 9.913(2) _cell_length_b 12.268(2) _cell_length_c 8.369(2) _cell_angle_alpha 90.57(1) _cell_angle_beta 95.88(2) _cell_angle_gamma 75.35(1) _cell_volume 979.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 193.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _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 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.180 _exptl_crystal_density_diffrn 2.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 724.00 _exptl_absorpt_coefficient_mu 14.130 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details Tompa_analytical _exptl_absorpt_correction_T_min 0.043 _exptl_absorpt_correction_T_max 0.169 _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_% 1.35 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 4744 _reflns_number_total 4485 _reflns_number_gt 3922 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.035 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06440 _diffrn_orient_matrix_UB_12 0.04420 _diffrn_orient_matrix_UB_13 0.07537 _diffrn_orient_matrix_UB_21 0.05780 _diffrn_orient_matrix_UB_22 -0.04593 _diffrn_orient_matrix_UB_23 0.09261 _diffrn_orient_matrix_UB_31 0.05920 _diffrn_orient_matrix_UB_32 0.05507 _diffrn_orient_matrix_UB_33 0.01357 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;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_flag Ir(1) Ir 0.86632(2) 0.24376(2) 0.34255(3) 0.01635(6) Uani 1.00 d Ir(2) Ir 0.63012(2) 0.24796(2) 0.17344(3) 0.01866(6) Uani 1.00 d Cl(1) Cl 0.8128(2) 0.4348(1) 0.3990(2) 0.0329(4) Uani 1.00 d Cl(2) Cl 0.5608(2) 0.1353(2) 0.3549(2) 0.0365(5) Uani 1.00 d S(1) S 1.1057(2) 0.2308(1) 0.4507(2) 0.0208(3) Uani 1.00 d S(2) S 0.4373(2) 0.2321(1) -0.0211(2) 0.0276(4) Uani 1.00 d O(1) O 0.9244(4) 0.0772(3) 0.2753(5) 0.022(1) Uani 1.00 d O(2) O 0.7457(4) 0.1008(4) 0.0804(5) 0.025(1) Uani 1.00 d O(3) O 0.9229(4) 0.2864(4) 0.1234(5) 0.024(1) Uani 1.00 d O(4) O 0.7027(5) 0.3352(4) 0.0044(5) 0.027(1) Uani 1.00 d O(5) O 0.7770(6) 0.1957(5) 0.6559(6) 0.045(2) Uani 1.00 d O(6) O 0.4633(6) 0.4516(5) 0.3203(7) 0.051(2) Uani 1.00 d O(7) O 1.1321(5) 0.2451(4) 0.6257(5) 0.035(1) Uani 1.00 d O(8) O 0.3159(6) 0.2079(7) 0.0415(7) 0.078(2) Uani 1.00 d C(1) C 0.8570(6) 0.0429(5) 0.1548(7) 0.019(1) Uani 1.00 d C(2) C 0.9144(7) -0.0741(5) 0.1025(7) 0.026(2) Uani 1.00 d C(3) C 0.8315(7) 0.3326(5) 0.0115(7) 0.023(1) Uani 1.00 d C(4) C 0.8801(8) 0.3905(6) -0.1212(8) 0.033(2) Uani 1.00 d C(5) C 0.8110(6) 0.2083(6) 0.5391(8) 0.028(2) Uani 1.00 d C(6) C 0.5261(7) 0.3786(6) 0.2629(7) 0.027(2) Uani 1.00 d C(7) C 1.2155(7) 0.1009(6) 0.3970(10) 0.038(2) Uani 1.00 d C(8) C 1.1743(7) 0.3287(6) 0.3535(8) 0.031(2) Uani 1.00 d C(9) C 0.4926(9) 0.1293(8) -0.1665(10) 0.056(3) Uani 1.00 d C(10) C 0.384(1) 0.3515(8) -0.147(1) 0.092(4) Uani 1.00 d H(1) H 0.8716 -0.1236 0.1529 0.0314 Uiso 1.00 calc H(2) H 1.0128 -0.0957 0.1310 0.0314 Uiso 1.00 calc H(3) H 0.8956 -0.0777 -0.0111 0.0314 Uiso 1.00 calc H(4) H 0.9555 0.3386 -0.1649 0.0416 Uiso 1.00 calc H(5) H 0.9090 0.4535 -0.0814 0.0416 Uiso 1.00 calc H(6) H 0.8043 0.4134 -0.2043 0.0416 Uiso 1.00 calc H(7) H 1.1935 0.0409 0.4511 0.0459 Uiso 1.00 calc H(8) H 1.3106 0.1005 0.4265 0.0459 Uiso 1.00 calc H(9) H 1.2009 0.0917 0.2841 0.0459 Uiso 1.00 calc H(10) H 1.2693 0.3206 0.3945 0.0376 Uiso 1.00 calc H(11) H 1.1691 0.3154 0.2413 0.0376 Uiso 1.00 calc H(12) H 1.1213 0.4030 0.3722 0.0376 Uiso 1.00 calc H(13) H 0.5249 0.0573 -0.1158 0.0668 Uiso 1.00 calc H(14) H 0.5663 0.1467 -0.2172 0.0668 Uiso 1.00 calc H(15) H 0.4161 0.1293 -0.2448 0.0668 Uiso 1.00 calc H(16) H 0.4638 0.3751 -0.1701 0.1101 Uiso 1.00 calc H(17) H 0.3355 0.3338 -0.2429 0.1101 Uiso 1.00 calc H(18) H 0.3234 0.4100 -0.0934 0.1101 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 Ir(1) 0.0149(1) 0.0177(1) 0.0176(1) -0.00671(9) 0.00107(8) -0.00324(8) Ir(2) 0.0139(1) 0.0204(1) 0.0224(1) -0.00620(9) 0.00045(9) -0.00329(9) Cl(1) 0.0339(9) 0.0234(8) 0.0401(9) -0.0075(7) -0.0016(7) -0.0083(7) Cl(2) 0.0286(8) 0.0383(9) 0.0465(10) -0.0157(7) 0.0027(7) 0.0062(8) S(1) 0.0167(7) 0.0275(8) 0.0201(7) -0.0101(6) -0.0005(5) -0.0003(6) S(2) 0.0179(7) 0.0379(9) 0.0279(8) -0.0107(7) -0.0018(6) -0.0065(7) O(1) 0.020(2) 0.017(2) 0.027(2) -0.005(2) 0.001(2) -0.005(2) O(2) 0.018(2) 0.024(2) 0.030(2) -0.003(2) 0.000(2) -0.010(2) O(3) 0.020(2) 0.032(2) 0.021(2) -0.009(2) 0.003(2) 0.000(2) O(4) 0.023(2) 0.032(2) 0.025(2) -0.007(2) 0.001(2) 0.003(2) O(5) 0.048(3) 0.061(4) 0.035(3) -0.030(3) 0.003(3) 0.000(3) O(6) 0.029(3) 0.048(3) 0.071(4) -0.004(3) 0.004(3) -0.011(3) O(7) 0.032(3) 0.059(3) 0.020(2) -0.023(3) -0.004(2) -0.001(2) O(8) 0.030(3) 0.179(8) 0.041(3) -0.053(4) 0.008(3) -0.021(4) C(1) 0.019(3) 0.019(3) 0.022(3) -0.007(2) 0.006(2) -0.005(2) C(2) 0.028(3) 0.020(3) 0.029(3) -0.004(3) 0.003(3) -0.006(2) C(3) 0.028(3) 0.021(3) 0.022(3) -0.009(3) 0.007(2) -0.006(2) C(4) 0.041(4) 0.034(4) 0.028(3) -0.016(3) 0.006(3) 0.004(3) C(5) 0.011(3) 0.043(4) 0.033(3) -0.012(3) 0.003(2) -0.019(3) C(6) 0.024(3) 0.037(4) 0.025(3) -0.019(3) 0.004(3) -0.012(3) C(7) 0.021(3) 0.026(3) 0.064(5) -0.001(3) 0.000(3) -0.006(3) C(8) 0.031(4) 0.035(4) 0.035(4) -0.019(3) 0.007(3) -0.003(3) C(9) 0.050(5) 0.074(6) 0.044(5) -0.018(5) -0.003(4) -0.027(4) C(10) 0.096(9) 0.055(6) 0.110(9) -0.027(6) -0.079(8) 0.031(6) #------------------------------------------------------------------------------ _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 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.033(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 3922 _refine_ls_number_parameters 218 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0272 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0323 _refine_ls_wR_factor_gt 0.0323 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.679 _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.87 _refine_diff_density_max 1.43 #------------------------------------------------------------------------------ _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 Ir(1) Ir(2) 2.5980(5) 1_555 1_555 yes Ir(1) Cl(1) 2.323(2) 1_555 1_555 yes Ir(1) S(1) 2.418(1) 1_555 1_555 yes Ir(1) O(1) 2.066(4) 1_555 1_555 yes Ir(1) O(3) 2.081(4) 1_555 1_555 yes Ir(1) C(5) 1.875(7) 1_555 1_555 yes Ir(2) Cl(2) 2.329(2) 1_555 1_555 yes Ir(2) S(2) 2.426(2) 1_555 1_555 yes Ir(2) O(2) 2.070(4) 1_555 1_555 yes Ir(2) O(4) 2.072(4) 1_555 1_555 yes Ir(2) C(6) 1.868(7) 1_555 1_555 yes S(1) O(7) 1.478(4) 1_555 1_555 yes S(1) C(7) 1.770(7) 1_555 1_555 yes S(1) C(8) 1.765(6) 1_555 1_555 yes S(2) O(8) 1.457(6) 1_555 1_555 yes S(2) C(9) 1.769(9) 1_555 1_555 yes S(2) C(10) 1.747(9) 1_555 1_555 yes O(1) C(1) 1.279(7) 1_555 1_555 yes O(2) C(1) 1.258(7) 1_555 1_555 yes O(3) C(3) 1.263(7) 1_555 1_555 yes O(4) C(3) 1.264(7) 1_555 1_555 yes O(5) C(5) 1.090(8) 1_555 1_555 yes O(6) C(6) 1.091(8) 1_555 1_555 yes C(1) C(2) 1.483(8) 1_555 1_555 yes C(3) C(4) 1.506(8) 1_555 1_555 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 Ir(2) Ir(1) Cl(1) 96.00(4) 1_555 1_555 1_555 yes Ir(2) Ir(1) S(1) 168.77(4) 1_555 1_555 1_555 yes Ir(2) Ir(1) O(1) 84.9(1) 1_555 1_555 1_555 yes Ir(2) Ir(1) O(3) 83.0(1) 1_555 1_555 1_555 yes Ir(2) Ir(1) C(5) 96.0(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) 88.60(6) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) 174.6(1) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(3) 87.2(1) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) 91.8(2) 1_555 1_555 1_555 yes S(1) Ir(1) O(1) 89.6(1) 1_555 1_555 1_555 yes S(1) Ir(1) O(3) 87.0(1) 1_555 1_555 1_555 yes S(1) Ir(1) C(5) 94.1(2) 1_555 1_555 1_555 yes O(1) Ir(1) O(3) 87.6(2) 1_555 1_555 1_555 yes O(1) Ir(1) C(5) 93.4(2) 1_555 1_555 1_555 yes O(3) Ir(1) C(5) 178.5(2) 1_555 1_555 1_555 yes Ir(1) Ir(2) Cl(2) 94.20(4) 1_555 1_555 1_555 yes Ir(1) Ir(2) S(2) 169.16(4) 1_555 1_555 1_555 yes Ir(1) Ir(2) O(2) 83.2(1) 1_555 1_555 1_555 yes Ir(1) Ir(2) O(4) 85.0(1) 1_555 1_555 1_555 yes Ir(1) Ir(2) C(6) 96.2(2) 1_555 1_555 1_555 yes Cl(2) Ir(2) S(2) 90.25(6) 1_555 1_555 1_555 yes Cl(2) Ir(2) O(2) 87.4(1) 1_555 1_555 1_555 yes Cl(2) Ir(2) O(4) 174.9(1) 1_555 1_555 1_555 yes Cl(2) Ir(2) C(6) 91.2(2) 1_555 1_555 1_555 yes S(2) Ir(2) O(2) 87.1(1) 1_555 1_555 1_555 yes S(2) Ir(2) O(4) 89.7(1) 1_555 1_555 1_555 yes S(2) Ir(2) C(6) 93.6(2) 1_555 1_555 1_555 yes O(2) Ir(2) O(4) 87.6(2) 1_555 1_555 1_555 yes O(2) Ir(2) C(6) 178.4(2) 1_555 1_555 1_555 yes O(4) Ir(2) C(6) 93.9(2) 1_555 1_555 1_555 yes Ir(1) S(1) O(7) 117.2(2) 1_555 1_555 1_555 yes Ir(1) S(1) C(7) 109.8(2) 1_555 1_555 1_555 yes Ir(1) S(1) C(8) 110.6(2) 1_555 1_555 1_555 yes O(7) S(1) C(7) 108.7(3) 1_555 1_555 1_555 yes O(7) S(1) C(8) 107.6(3) 1_555 1_555 1_555 yes C(7) S(1) C(8) 101.8(4) 1_555 1_555 1_555 yes Ir(2) S(2) O(8) 117.0(2) 1_555 1_555 1_555 yes Ir(2) S(2) C(9) 111.8(3) 1_555 1_555 1_555 yes Ir(2) S(2) C(10) 110.4(3) 1_555 1_555 1_555 yes O(8) S(2) C(9) 107.1(4) 1_555 1_555 1_555 yes O(8) S(2) C(10) 110.0(5) 1_555 1_555 1_555 yes C(9) S(2) C(10) 99.1(5) 1_555 1_555 1_555 yes Ir(1) O(1) C(1) 120.1(4) 1_555 1_555 1_555 yes Ir(2) O(2) C(1) 121.8(4) 1_555 1_555 1_555 yes Ir(1) O(3) C(3) 121.3(4) 1_555 1_555 1_555 yes Ir(2) O(4) C(3) 120.2(4) 1_555 1_555 1_555 yes O(1) C(1) O(2) 124.5(5) 1_555 1_555 1_555 yes O(1) C(1) C(2) 117.0(5) 1_555 1_555 1_555 yes O(2) C(1) C(2) 118.5(5) 1_555 1_555 1_555 yes C(1) C(2) H(1) 109.6(6) 1_555 1_555 1_555 no C(1) C(2) H(2) 109.5(5) 1_555 1_555 1_555 no C(1) C(2) H(3) 109.4(5) 1_555 1_555 1_555 no H(1) C(2) H(2) 109.6(6) 1_555 1_555 1_555 no H(1) C(2) H(3) 109.4(6) 1_555 1_555 1_555 no H(2) C(2) H(3) 109.3(6) 1_555 1_555 1_555 no O(3) C(3) O(4) 124.9(5) 1_555 1_555 1_555 yes O(3) C(3) C(4) 117.1(5) 1_555 1_555 1_555 yes O(4) C(3) C(4) 118.0(6) 1_555 1_555 1_555 yes C(3) C(4) H(4) 109.1(6) 1_555 1_555 1_555 no C(3) C(4) H(5) 110.1(6) 1_555 1_555 1_555 no C(3) C(4) H(6) 108.9(6) 1_555 1_555 1_555 no H(4) C(4) H(5) 110.3(7) 1_555 1_555 1_555 no H(4) C(4) H(6) 108.5(7) 1_555 1_555 1_555 no H(5) C(4) H(6) 109.9(7) 1_555 1_555 1_555 no Ir(1) C(5) O(5) 174.9(7) 1_555 1_555 1_555 yes Ir(2) C(6) O(6) 176.4(6) 1_555 1_555 1_555 yes S(1) C(7) H(7) 109.5(6) 1_555 1_555 1_555 no S(1) C(7) H(8) 109.5(5) 1_555 1_555 1_555 no S(1) C(7) H(9) 109.4(5) 1_555 1_555 1_555 no H(7) C(7) H(8) 109.6(7) 1_555 1_555 1_555 no H(7) C(7) H(9) 109.4(7) 1_555 1_555 1_555 no H(8) C(7) H(9) 109.5(8) 1_555 1_555 1_555 no S(1) C(8) H(10) 109.5(5) 1_555 1_555 1_555 no S(1) C(8) H(11) 109.5(5) 1_555 1_555 1_555 no S(1) C(8) H(12) 109.5(5) 1_555 1_555 1_555 no H(10) C(8) H(11) 109.4(7) 1_555 1_555 1_555 no H(10) C(8) H(12) 109.5(6) 1_555 1_555 1_555 no H(11) C(8) H(12) 109.4(7) 1_555 1_555 1_555 no S(2) C(9) H(13) 109.5(7) 1_555 1_555 1_555 no S(2) C(9) H(14) 109.3(7) 1_555 1_555 1_555 no S(2) C(9) H(15) 109.4(7) 1_555 1_555 1_555 no H(13) C(9) H(14) 109.6(9) 1_555 1_555 1_555 no H(13) C(9) H(15) 109.6(9) 1_555 1_555 1_555 no H(14) C(9) H(15) 109.4(9) 1_555 1_555 1_555 no S(2) C(10) H(16) 109.5(7) 1_555 1_555 1_555 no S(2) C(10) H(17) 109.2(7) 1_555 1_555 1_555 no S(2) C(10) H(18) 109.0(10) 1_555 1_555 1_555 no H(16) C(10) H(17) 110(1) 1_555 1_555 1_555 no H(16) C(10) H(18) 109.7(10) 1_555 1_555 1_555 no H(17) C(10) H(18) 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 Ir(1) Ir(2) S(2) O(8) 139.0(4) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) S(2) C(9) 15.0(5) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) S(2) C(10) -94.2(6) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) O(2) C(1) 21.6(4) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) O(4) C(3) 17.4(4) 1_555 1_555 1_555 1_555 yes Ir(1) Ir(2) C(6) O(6) -95(9) 1_555 1_555 1_555 1_555 yes Ir(1) O(1) C(1) O(2) -7.7(8) 1_555 1_555 1_555 1_555 yes Ir(1) O(1) C(1) C(2) 173.3(4) 1_555 1_555 1_555 1_555 yes Ir(1) O(3) C(3) O(4) -16.3(8) 1_555 1_555 1_555 1_555 yes Ir(1) O(3) C(3) C(4) 162.6(4) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) S(1) O(7) -176.5(2) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) S(1) C(7) -51.9(4) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) S(1) C(8) 59.7(3) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) O(1) C(1) 18.4(4) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) O(3) C(3) 22.4(4) 1_555 1_555 1_555 1_555 yes Ir(2) Ir(1) C(5) O(5) -98(6) 1_555 1_555 1_555 1_555 yes Ir(2) O(2) C(1) O(1) -14.2(8) 1_555 1_555 1_555 1_555 yes Ir(2) O(2) C(1) C(2) 164.8(4) 1_555 1_555 1_555 1_555 yes Ir(2) O(4) C(3) O(3) -5.5(8) 1_555 1_555 1_555 1_555 yes Ir(2) O(4) C(3) C(4) 175.6(4) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) Cl(2) -114.78(7) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) S(2) 131.3(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) O(2) 158.4(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) O(4) 70.2(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(2) C(6) -23.1(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) O(7) 69.1(2) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) C(7) -166.3(3) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) S(1) C(8) -54.8(3) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) C(1) -80(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(3) C(3) -74.0(4) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(5) O(5) -2(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) S(1) 131.5(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) O(1) 70.6(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) O(3) 158.8(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) Ir(1) C(5) -22.3(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) S(2) O(8) 24.7(4) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) S(2) C(9) -99.3(4) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) S(2) C(10) 151.5(5) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) O(2) C(1) -73.0(4) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) O(4) C(3) -63(1) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(2) C(6) O(6) 0(9) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) Ir(2) S(2) 17.5(3) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) Ir(2) O(2) 44.6(2) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) Ir(2) O(4) -43.5(2) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) Ir(2) C(6) -136.9(3) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) O(1) C(1) -151.8(4) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) O(3) C(3) -162.8(4) 1_555 1_555 1_555 1_555 yes S(1) Ir(1) C(5) O(5) 86(6) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) Ir(1) O(1) -43.4(2) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) Ir(1) O(3) 44.9(3) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) Ir(1) C(5) -136.3(3) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) O(2) C(1) -163.4(4) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) O(4) C(3) -153.1(5) 1_555 1_555 1_555 1_555 yes S(2) Ir(2) C(6) O(6) 89(9) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) O(2) -16.2(2) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) O(4) -104.4(2) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(2) C(6) 162.2(2) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) S(1) O(7) -116.0(3) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) S(1) C(7) 8.6(3) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) S(1) C(8) 120.1(3) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) O(3) C(3) 107.5(4) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) C(5) O(5) 175(6) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) Ir(1) O(3) 72.0(2) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) Ir(1) C(5) -109.1(2) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) S(2) O(8) 112.0(4) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) S(2) C(9) -11.9(4) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) S(2) C(10) -121.2(5) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) O(4) C(3) -66.0(5) 1_555 1_555 1_555 1_555 yes O(2) Ir(2) C(6) O(6) -24(14) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) Ir(2) O(4) -16.2(2) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) Ir(2) C(6) -109.5(2) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) S(1) O(7) 156.3(3) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) S(1) C(7) -79.1(3) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) S(1) C(8) 32.5(3) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) O(1) C(1) -64.8(4) 1_555 1_555 1_555 1_555 yes O(3) Ir(1) C(5) O(5) -50(11) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) Ir(1) C(5) 162.7(2) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) S(2) O(8) -160.4(4) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) S(2) C(9) 75.7(4) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) S(2) C(10) -33.6(5) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) O(2) C(1) 106.8(4) 1_555 1_555 1_555 1_555 yes O(4) Ir(2) C(6) O(6) 179(9) 1_555 1_555 1_555 1_555 yes O(7) S(1) Ir(1) C(5) -22.6(3) 1_555 1_555 1_555 1_555 yes O(8) S(2) Ir(2) C(6) -66.5(4) 1_555 1_555 1_555 1_555 yes C(1) O(1) Ir(1) C(5) 114.1(4) 1_555 1_555 1_555 1_555 yes C(1) O(2) Ir(2) C(6) -48(7) 1_555 1_555 1_555 1_555 yes C(3) O(3) Ir(1) C(5) -26(7) 1_555 1_555 1_555 1_555 yes C(3) O(4) Ir(2) C(6) 113.4(5) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) Ir(2) C(6) 69.3(3) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) S(1) C(7) 102.0(4) 1_555 1_555 1_555 1_555 yes C(5) Ir(1) S(1) C(8) -146.5(3) 1_555 1_555 1_555 1_555 yes C(6) Ir(2) S(2) C(9) 169.5(4) 1_555 1_555 1_555 1_555 yes C(6) Ir(2) S(2) C(10) 60.3(6) 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 Ir(1) Ir(2) 2.5980(5) 1_555 1_555 ? Cl(1) C(10) 3.439(9) 1_555 2_665 ? Cl(1) C(8) 3.569(7) 1_555 2_766 ? O(3) C(2) 3.371(8) 1_555 2_755 ? O(4) O(5) 3.418(7) 1_555 1_554 ? O(5) C(4) 3.315(8) 1_555 1_556 ? O(5) C(3) 3.464(8) 1_555 1_556 ? O(5) C(2) 3.486(8) 1_555 2_756 ? O(5) C(9) 3.59(1) 1_555 1_556 ? O(6) O(6) 3.30(1) 1_555 2_666 ? O(6) C(10) 3.55(1) 1_555 2_665 ? O(6) C(8) 3.594(8) 1_555 1_455 ? O(7) C(2) 3.254(8) 1_555 2_756 ? O(7) C(10) 3.49(1) 1_555 1_656 ? O(7) C(4) 3.559(9) 1_555 1_556 ? O(8) C(8) 3.257(10) 1_555 1_455 ? O(8) C(2) 3.264(9) 1_555 2_655 ? O(8) C(7) 3.59(1) 1_555 1_455 ? C(1) C(2) 3.372(9) 1_555 2_755 ? C(2) C(2) 3.37(1) 1_555 2_755 ? #------------------------------------------------------------------------------ #===END data_[Ir2(O2CMe)2Cl2(CO)2(py)2]_4 #------------------------------------------------------------------------------ _audit_creation_date 'Sun Sep 5 17:38:26 1999' _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 787.66 _chemical_formula_analytical ? _chemical_formula_sum 'C16 H16 Cl2 Ir2 N2 O6 ' _chemical_formula_moiety 'C16 H16 Cl2 Ir2 N2 O6 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 16.3167(5) _cell_length_b 8.3925(5) _cell_length_c 16.0097(4) _cell_angle_alpha 90 _cell_angle_beta 106.461(2) _cell_angle_gamma 90 _cell_volume 2102.5(1) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 14.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 2.488 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448.00 _exptl_absorpt_coefficient_mu 12.969 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details '(Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.039 _exptl_absorpt_correction_T_max 0.075 _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_% 0.27 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3810 _reflns_number_total 2413 _reflns_number_gt 2082 _reflns_threshold_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_av_sigmaI/netI 0.028 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.03830 _diffrn_orient_matrix_UB_12 0.07374 _diffrn_orient_matrix_UB_13 0.02076 _diffrn_orient_matrix_UB_21 -0.02948 _diffrn_orient_matrix_UB_22 0.03020 _diffrn_orient_matrix_UB_23 -0.06162 _diffrn_orient_matrix_UB_31 -0.04184 _diffrn_orient_matrix_UB_32 -0.08862 _diffrn_orient_matrix_UB_33 -0.00372 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion _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) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ir' 'Ir' -1.444 7.990 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;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 Ir(1) Ir 0.43544(2) 0.06107(3) 0.18066(2) 0.02687(9) Uani 1.00 d . . . Cl(1) Cl 0.3487(3) 0.2241(8) 0.2339(3) 0.048(1) Uani 0.63 d P . 1 Cl(2) Cl 0.4863(6) 0.242(1) 0.1004(6) 0.047(3) Uani 0.37 d P . 2 O(1) O 0.5038(4) -0.1093(8) 0.1359(3) 0.044(2) Uani 1.00 d . . . O(2) O 0.3943(3) -0.1303(7) 0.2405(4) 0.042(2) Uani 1.00 d . . . O(3) O 0.4894(8) 0.339(2) 0.0959(8) 0.069(4) Uani 0.63 d P . 2 O(4) O 0.339(1) 0.311(4) 0.243(1) 0.064(7) Uani 0.37 d P . 1 N(1) N 0.3288(4) -0.0028(8) 0.0668(4) 0.034(2) Uani 1.00 d . . . C(1) C 0.5684(4) -0.1712(8) 0.1832(4) 0.029(2) Uani 1.00 d . . . C(2) C 0.6053(6) -0.3150(10) 0.1493(5) 0.048(2) Uani 1.00 d . . . C(3) C 0.472(1) 0.229(3) 0.130(1) 0.045(5) Uani 0.63 d P . 2 C(4) C 0.383(3) 0.208(5) 0.218(2) 0.07(1) Uani 0.37 d P . 1 C(5) C 0.2499(5) -0.0346(10) 0.0760(5) 0.042(2) Uani 1.00 d . . . C(6) C 0.1831(6) -0.068(1) 0.0051(7) 0.057(3) Uani 1.00 d . . . C(7) C 0.1939(7) -0.0749(10) -0.0756(6) 0.058(3) Uani 1.00 d . . . C(8) C 0.2731(7) -0.043(1) -0.0847(6) 0.062(3) Uani 1.00 d . . . C(9) C 0.3378(6) -0.005(1) -0.0126(5) 0.047(2) Uani 1.00 d . . . H(1) H 0.5683 -0.3466 0.0953 0.0610 Uiso 1.00 calc . . . H(2) H 0.6595 -0.2840 0.1408 0.0610 Uiso 1.00 calc . . . H(3) H 0.6144 -0.3981 0.1901 0.0610 Uiso 1.00 calc . . . H(4) H 0.2407 -0.0326 0.1370 0.0499 Uiso 1.00 calc . . . H(5) H 0.1278 -0.0896 0.0127 0.0669 Uiso 1.00 calc . . . H(6) H 0.1442 -0.0887 -0.1273 0.0499 Uiso 1.00 calc . . . H(7) H 0.2827 -0.0496 -0.1430 0.0499 Uiso 1.00 calc . . . H(8) H 0.3929 0.0180 -0.0203 0.0556 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 Ir(1) 0.0265(2) 0.0270(2) 0.0268(2) 0.00177(9) 0.0071(1) 0.00122(9) Cl(1) 0.041(3) 0.049(3) 0.050(2) 0.012(2) 0.008(2) -0.006(2) Cl(2) 0.055(4) 0.054(6) 0.034(5) -0.012(3) 0.013(3) 0.017(4) O(1) 0.045(3) 0.053(3) 0.034(3) 0.014(3) 0.009(2) -0.010(3) O(2) 0.036(3) 0.040(3) 0.046(3) -0.008(2) 0.006(2) 0.007(2) O(3) 0.063(7) 0.06(1) 0.077(8) -0.004(6) 0.005(5) 0.038(7) O(4) 0.07(1) 0.05(2) 0.07(1) 0.03(1) 0.014(10) -0.01(1) N(1) 0.042(4) 0.028(3) 0.030(3) 0.012(3) 0.008(2) 0.003(3) C(1) 0.030(3) 0.028(3) 0.034(3) 0.000(3) 0.016(3) 0.000(3) C(2) 0.057(5) 0.044(4) 0.042(4) 0.013(4) 0.014(3) -0.002(4) C(3) 0.029(8) 0.08(1) 0.024(8) -0.002(7) 0.004(6) 0.012(8) C(4) 0.05(2) 0.11(3) 0.05(2) -0.04(2) 0.02(1) -0.05(2) C(5) 0.029(4) 0.049(5) 0.041(4) 0.007(3) 0.000(3) -0.009(3) C(6) 0.037(5) 0.056(6) 0.069(7) -0.001(4) 0.000(4) -0.006(4) C(7) 0.059(6) 0.053(6) 0.047(5) 0.003(4) -0.008(4) -0.006(4) C(8) 0.078(7) 0.069(7) 0.034(4) -0.013(5) 0.006(4) 0.003(4) C(9) 0.052(5) 0.057(5) 0.034(4) -0.009(4) 0.014(4) 0.004(4) #------------------------------------------------------------------------------ _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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2082 _refine_ls_number_parameters 155 _refine_ls_number_restraints 0 _refine_ls_number_constraints 5 _refine_ls_R_factor_all 0.0304 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0460 _refine_ls_wR_factor_gt 0.0460 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.776 _refine_ls_shift/su_max 0.0040 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.44 _refine_diff_density_max 1.15 #------------------------------------------------------------------------------ _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 Ir(1) Ir(1) 2.5918(5) 1_555 2_655 yes Ir(1) Cl(1) 2.299(5) 1_555 1_555 yes Ir(1) Cl(2) 2.290(8) 1_555 1_555 yes Ir(1) O(1) 2.063(5) 1_555 1_555 yes Ir(1) O(2) 2.076(6) 1_555 1_555 yes Ir(1) N(1) 2.200(6) 1_555 1_555 yes Ir(1) C(3) 1.81(2) 1_555 1_555 yes Ir(1) C(4) 1.70(5) 1_555 1_555 yes Cl(1) O(4) 0.77(3) 1_555 1_555 yes Cl(1) C(4) 0.70(4) 1_555 1_555 yes Cl(2) O(3) 0.82(2) 1_555 1_555 yes Cl(2) C(3) 0.60(2) 1_555 1_555 yes O(1) C(1) 1.225(8) 1_555 1_555 yes O(2) C(1) 1.249(8) 1_555 2_655 yes O(3) C(3) 1.15(3) 1_555 1_555 yes O(4) C(4) 1.26(6) 1_555 1_555 yes N(1) C(5) 1.36(1) 1_555 1_555 yes N(1) C(9) 1.321(10) 1_555 1_555 yes C(1) C(2) 1.516(10) 1_555 1_555 yes C(5) C(6) 1.36(1) 1_555 1_555 yes C(6) C(7) 1.35(2) 1_555 1_555 yes C(7) C(8) 1.37(2) 1_555 1_555 yes C(8) C(9) 1.36(1) 1_555 1_555 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 Ir(1) Ir(1) Cl(1) 96.8(1) 2_655 1_555 1_555 yes Ir(1) Ir(1) Cl(2) 98.3(2) 2_655 1_555 1_555 yes Ir(1) Ir(1) O(1) 84.8(1) 2_655 1_555 1_555 yes Ir(1) Ir(1) O(2) 84.0(1) 2_655 1_555 1_555 yes Ir(1) Ir(1) N(1) 165.9(2) 2_655 1_555 1_555 yes Ir(1) Ir(1) C(3) 95.3(5) 2_655 1_555 1_555 yes Ir(1) Ir(1) C(4) 93(1) 2_655 1_555 1_555 yes Cl(1) Ir(1) Cl(2) 99.9(3) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) 172.6(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) O(2) 88.6(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) N(1) 91.5(2) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) 90.9(6) 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) 10(1) 1_555 1_555 1_555 yes Cl(2) Ir(1) O(1) 86.9(4) 1_555 1_555 1_555 yes Cl(2) Ir(1) O(2) 170.8(3) 1_555 1_555 1_555 yes Cl(2) Ir(1) N(1) 91.4(3) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) 10.0(7) 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) 90(1) 1_555 1_555 1_555 yes O(1) Ir(1) O(2) 84.3(3) 1_555 1_555 1_555 yes O(1) Ir(1) N(1) 85.5(2) 1_555 1_555 1_555 yes O(1) Ir(1) C(3) 96.1(7) 1_555 1_555 1_555 yes O(1) Ir(1) C(4) 177(1) 1_555 1_555 1_555 yes O(2) Ir(1) N(1) 84.9(2) 1_555 1_555 1_555 yes O(2) Ir(1) C(3) 179.1(6) 1_555 1_555 1_555 yes O(2) Ir(1) C(4) 98(1) 1_555 1_555 1_555 yes N(1) Ir(1) C(3) 95.9(6) 1_555 1_555 1_555 yes N(1) Ir(1) C(4) 96(1) 1_555 1_555 1_555 yes C(3) Ir(1) C(4) 81(1) 1_555 1_555 1_555 yes Ir(1) Cl(1) O(4) 145(1) 1_555 1_555 1_555 yes Ir(1) Cl(1) C(4) 25(3) 1_555 1_555 1_555 yes O(4) Cl(1) C(4) 119(4) 1_555 1_555 1_555 yes Ir(1) Cl(2) O(3) 138(1) 1_555 1_555 1_555 yes Ir(1) Cl(2) C(3) 31(2) 1_555 1_555 1_555 yes O(3) Cl(2) C(3) 106(3) 1_555 1_555 1_555 yes Ir(1) O(1) C(1) 122.3(5) 1_555 1_555 1_555 yes Ir(1) O(2) C(1) 122.2(5) 1_555 1_555 2_655 yes Cl(2) O(3) C(3) 29(1) 1_555 1_555 1_555 yes Cl(1) O(4) C(4) 28(1) 1_555 1_555 1_555 yes Ir(1) N(1) C(5) 120.5(5) 1_555 1_555 1_555 yes Ir(1) N(1) C(9) 121.5(6) 1_555 1_555 1_555 yes C(5) N(1) C(9) 117.9(7) 1_555 1_555 1_555 yes O(1) C(1) O(2) 125.7(6) 1_555 1_555 2_655 yes O(1) C(1) C(2) 118.4(6) 1_555 1_555 1_555 yes O(2) C(1) C(2) 115.9(6) 2_655 1_555 1_555 yes C(1) C(2) H(1) 109.7(7) 1_555 1_555 1_555 no C(1) C(2) H(2) 107.9(7) 1_555 1_555 1_555 no C(1) C(2) H(3) 110.2(7) 1_555 1_555 1_555 no H(1) C(2) H(2) 108.6(8) 1_555 1_555 1_555 no H(1) C(2) H(3) 111.4(9) 1_555 1_555 1_555 no H(2) C(2) H(3) 109.0(8) 1_555 1_555 1_555 no Ir(1) C(3) Cl(2) 138(3) 1_555 1_555 1_555 yes Ir(1) C(3) O(3) 175(1) 1_555 1_555 1_555 yes Cl(2) C(3) O(3) 43(2) 1_555 1_555 1_555 yes Ir(1) C(4) Cl(1) 143(4) 1_555 1_555 1_555 yes Ir(1) C(4) O(4) 175(2) 1_555 1_555 1_555 yes Cl(1) C(4) O(4) 32(2) 1_555 1_555 1_555 yes N(1) C(5) C(6) 120.5(8) 1_555 1_555 1_555 yes N(1) C(5) H(4) 119.7(7) 1_555 1_555 1_555 no C(6) C(5) H(4) 119.8(9) 1_555 1_555 1_555 no C(5) C(6) C(7) 121.0(10) 1_555 1_555 1_555 yes C(5) C(6) H(5) 119(1) 1_555 1_555 1_555 no C(7) C(6) H(5) 119.6(10) 1_555 1_555 1_555 no C(6) C(7) C(8) 118.4(9) 1_555 1_555 1_555 yes C(6) C(7) H(6) 120(1) 1_555 1_555 1_555 no C(8) C(7) H(6) 120(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 119.0(9) 1_555 1_555 1_555 yes C(7) C(8) H(7) 119.6(10) 1_555 1_555 1_555 no C(9) C(8) H(7) 121(1) 1_555 1_555 1_555 no N(1) C(9) C(8) 123.2(9) 1_555 1_555 1_555 yes N(1) C(9) H(8) 118.9(8) 1_555 1_555 1_555 no C(8) C(9) H(8) 117.8(9) 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 Ir(1) Ir(1) Cl(1) O(4) 80(2) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) Cl(1) C(4) 73(6) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) Cl(2) O(3) -82(1) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) Cl(2) C(3) -73(3) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) O(1) C(1) 10.1(6) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) O(2) C(1) 7.4(5) 1_555 2_655 2_655 1_555 yes Ir(1) Ir(1) N(1) C(5) 84.1(9) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) N(1) C(9) -98.8(9) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) C(3) Cl(2) 108(3) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) C(3) O(3) -144(21) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) C(4) Cl(1) -107(6) 1_555 2_655 2_655 2_655 yes Ir(1) Ir(1) C(4) O(4) -136(36) 1_555 2_655 2_655 2_655 yes Ir(1) Cl(1) O(4) C(4) -3(3) 1_555 1_555 1_555 1_555 yes Ir(1) Cl(1) C(4) O(4) 175(4) 1_555 1_555 1_555 1_555 yes Ir(1) Cl(2) O(3) C(3) 5(1) 1_555 1_555 1_555 1_555 yes Ir(1) Cl(2) C(3) O(3) -173(2) 1_555 1_555 1_555 1_555 yes Ir(1) O(1) C(1) O(2) -7(1) 1_555 1_555 1_555 2_655 yes Ir(1) O(1) C(1) C(2) 169.3(5) 1_555 1_555 1_555 1_555 yes Ir(1) O(2) C(1) O(1) -1(1) 1_555 1_555 2_655 2_655 yes Ir(1) O(2) C(1) C(2) -179.0(5) 1_555 1_555 2_655 2_655 yes Ir(1) N(1) C(5) C(6) 177.5(6) 1_555 1_555 1_555 1_555 yes Ir(1) N(1) C(9) C(8) -179.3(8) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) Cl(2) O(3) 173(2) 1_555 1_555 1_555 1_555 yes Ir(1) C(3) O(3) Cl(2) -112(21) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) Cl(1) O(4) -175(4) 1_555 1_555 1_555 1_555 yes Ir(1) C(4) O(4) Cl(1) 32(34) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Ir(1) Cl(1) -106.3(3) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) Cl(2) -5.2(4) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) O(1) 80.9(3) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) O(2) 165.8(2) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) N(1) 127.8(7) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) C(3) -14.8(8) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Ir(1) C(4) -96(1) 1_555 1_555 2_655 2_655 yes Cl(1) Ir(1) Cl(2) O(3) 16(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) Cl(2) C(3) 25(3) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(1) C(1) -92(1) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) O(2) C(1) -89.6(6) 1_555 1_555 1_555 2_655 yes Cl(1) Ir(1) N(1) C(5) -42.3(6) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) N(1) C(9) 134.9(7) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) Cl(2) -155(3) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(3) O(3) -47(21) 1_555 1_555 1_555 1_555 yes Cl(1) Ir(1) C(4) O(4) -28(30) 1_555 1_555 1_555 1_555 yes Cl(1) C(4) Ir(1) Cl(2) 153(6) 1_555 1_555 1_555 1_555 yes Cl(1) C(4) Ir(1) O(1) -168(16) 1_555 1_555 1_555 1_555 yes Cl(1) C(4) Ir(1) O(2) -23(6) 1_555 1_555 1_555 1_555 yes Cl(1) C(4) Ir(1) N(1) 62(6) 1_555 1_555 1_555 1_555 yes Cl(1) C(4) Ir(1) C(3) 157(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) Ir(1) Cl(2) 95.9(6) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Ir(1) O(1) -177.9(4) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Ir(1) O(2) -93.1(4) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Ir(1) N(1) -131.0(7) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Ir(1) C(3) 86.4(8) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Ir(1) C(4) 4(1) 1_555 1_555 2_655 2_655 yes Cl(2) Ir(1) Cl(1) O(4) -19(2) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) Cl(1) C(4) -26(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) O(1) C(1) 108.8(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) O(2) C(1) 112(1) 1_555 1_555 1_555 2_655 yes Cl(2) Ir(1) N(1) C(5) -142.3(6) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) N(1) C(9) 34.9(8) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(3) O(3) 107(22) 1_555 1_555 1_555 1_555 yes Cl(2) Ir(1) C(4) O(4) 125(36) 1_555 1_555 1_555 1_555 yes Cl(2) C(3) Ir(1) O(1) 22(3) 1_555 1_555 1_555 1_555 yes Cl(2) C(3) Ir(1) O(2) 145(36) 1_555 1_555 1_555 1_555 yes Cl(2) C(3) Ir(1) N(1) -63(3) 1_555 1_555 1_555 1_555 yes Cl(2) C(3) Ir(1) C(4) -158(4) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Ir(1) O(1) -91.8(4) 1_555 1_555 2_655 2_655 yes O(1) Ir(1) Ir(1) O(2) -7.0(2) 1_555 1_555 2_655 2_655 yes O(1) Ir(1) Ir(1) N(1) -44.9(7) 1_555 1_555 2_655 2_655 yes O(1) Ir(1) Ir(1) C(3) 172.5(7) 1_555 1_555 2_655 2_655 yes O(1) Ir(1) Ir(1) C(4) 90(1) 1_555 1_555 2_655 2_655 yes O(1) Ir(1) Cl(1) O(4) -177(2) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Cl(1) C(4) 175(6) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Cl(2) O(3) -166(1) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) Cl(2) C(3) -157(3) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) O(2) C(1) 92.7(6) 1_555 1_555 1_555 2_655 yes O(1) Ir(1) N(1) C(5) 130.9(6) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) N(1) C(9) -51.9(7) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) C(3) O(3) 130(21) 1_555 1_555 1_555 1_555 yes O(1) Ir(1) C(4) O(4) 162(17) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) Ir(1) O(2) 77.9(3) 1_555 1_555 2_655 2_655 yes O(2) Ir(1) Ir(1) N(1) 39.9(7) 1_555 1_555 2_655 2_655 yes O(2) Ir(1) Ir(1) C(3) -102.7(7) 1_555 1_555 2_655 2_655 yes O(2) Ir(1) Ir(1) C(4) 175(1) 1_555 1_555 2_655 2_655 yes O(2) Ir(1) Cl(1) O(4) 163(2) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) Cl(1) C(4) 157(6) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) Cl(2) O(3) 173(1) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) Cl(2) C(3) -176(3) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) O(1) C(1) -74.3(6) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) N(1) C(5) 46.2(6) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) N(1) C(9) -136.6(7) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) C(3) O(3) -106(36) 1_555 1_555 1_555 1_555 yes O(2) Ir(1) C(4) O(4) -51(36) 1_555 1_555 1_555 1_555 yes O(3) Cl(2) Ir(1) N(1) 107(1) 1_555 1_555 1_555 1_555 yes O(3) Cl(2) Ir(1) C(3) -9(3) 1_555 1_555 1_555 1_555 yes O(3) Cl(2) Ir(1) C(4) 11(2) 1_555 1_555 1_555 1_555 yes O(3) C(3) Ir(1) N(1) 44(21) 1_555 1_555 1_555 1_555 yes O(3) C(3) Ir(1) C(4) -51(21) 1_555 1_555 1_555 1_555 yes O(4) Cl(1) Ir(1) N(1) -111(2) 1_555 1_555 1_555 1_555 yes O(4) Cl(1) Ir(1) C(3) -15(2) 1_555 1_555 1_555 1_555 yes O(4) Cl(1) Ir(1) C(4) 6(7) 1_555 1_555 1_555 1_555 yes O(4) C(4) Ir(1) N(1) 33(36) 1_555 1_555 1_555 1_555 yes O(4) C(4) Ir(1) C(3) 128(36) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) Ir(1) N(1) 1(1) 1_555 1_555 2_655 2_655 yes N(1) Ir(1) Ir(1) C(3) -140.6(10) 1_555 1_555 2_655 2_655 yes N(1) Ir(1) Ir(1) C(4) 137(1) 1_555 1_555 2_655 2_655 yes N(1) Ir(1) Cl(1) C(4) -118(6) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) Cl(2) C(3) 117(3) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) O(1) C(1) -159.6(6) 1_555 1_555 1_555 1_555 yes N(1) Ir(1) O(2) C(1) 178.7(6) 1_555 1_555 1_555 2_655 yes N(1) C(5) C(6) C(7) 1(1) 1_555 1_555 1_555 1_555 yes N(1) C(9) C(8) C(7) 1(1) 1_555 1_555 1_555 1_555 yes C(1) O(1) Ir(1) C(3) 104.9(8) 1_555 1_555 1_555 1_555 yes C(1) O(1) Ir(1) C(4) 71(22) 1_555 1_555 1_555 1_555 yes C(1) O(2) Ir(1) C(3) -30(38) 1_555 2_655 2_655 2_655 yes C(1) O(2) Ir(1) C(4) -85(1) 1_555 2_655 2_655 2_655 yes C(3) Ir(1) Ir(1) C(3) 76(1) 1_555 1_555 2_655 2_655 yes C(3) Ir(1) Ir(1) C(4) -4(1) 1_555 1_555 2_655 2_655 yes C(3) Ir(1) Cl(1) C(4) -22(6) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) N(1) C(5) -133.4(9) 1_555 1_555 1_555 1_555 yes C(3) Ir(1) N(1) C(9) 43.8(10) 1_555 1_555 1_555 1_555 yes C(3) Cl(2) Ir(1) C(4) 20(3) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) Ir(1) C(4) -86(2) 1_555 1_555 2_655 2_655 yes C(4) Ir(1) N(1) C(5) -51(1) 1_555 1_555 1_555 1_555 yes C(4) Ir(1) N(1) C(9) 125(1) 1_555 1_555 1_555 1_555 yes C(5) N(1) C(9) C(8) -2(1) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -1(1) 1_555 1_555 1_555 1_555 yes C(6) C(5) N(1) C(9) 0(1) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 0(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 Ir(1) Ir(1) 2.5918(5) 1_555 2_655 ? O(3) C(6) 3.41(2) 1_555 7_555 ? O(3) C(2) 3.44(2) 1_555 1_565 ? O(3) C(7) 3.52(2) 1_555 7_555 ? O(4) C(8) 3.31(3) 1_555 7_555 ? O(4) C(7) 3.40(3) 1_555 7_555 ? O(4) C(2) 3.57(3) 1_555 2_665 ? N(1) C(7) 3.57(1) 1_555 7_545 ? C(2) C(5) 3.45(1) 1_555 5_545 ? C(5) C(7) 3.40(1) 1_555 7_545 ? C(5) C(8) 3.57(1) 1_555 7_545 ? C(6) C(8) 3.51(1) 1_555 7_545 ? #------------------------------------------------------------------------------ #===END