# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1183 data_houhw #------------------------------------------------------------------------------ _audit_creation_date 'Mon Jan 18 09:31:56 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 ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1429.48 _chemical_formula_analytical ? _chemical_formula_sum 'C20 H20 Cu6 I4 N4 Mo S4 ' _chemical_formula_moiety 'C20 H20 Cu6 I4 N4 Mo S4 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 14.814(3) _cell_length_b 14.814(3) _cell_length_c 15.712(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3447.7500 _cell_formula_units_Z 4 _cell_measurement_temperature 291.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4 2 d ' _symmetry_Int_Tables_number 122 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/4-z -x,-y,z x,1/2-y,1/4-z -y,x,-z y,1/2+x,1/4+z y,-x,-z -y,1/2-x,1/4+z 1/2+x,1/2+y,1/2+z 1/2-x,y,3/4-z 1/2-x,1/2-y,1/2+z 1/2+x,-y,3/4-z 1/2-y,1/2+x,1/2-z 1/2+y,x,3/4+z 1/2+y,1/2-x,1/2-z 1/2-y,-x,3/4+z _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.360 _exptl_crystal_density_diffrn 2.754 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2640.00 _exptl_absorpt_coefficient_mu 7.826 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 291.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'Imaging Plate' _diffrn_measurement_device 'Rigaku RAXISII' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 1012 _reflns_number_total 1012 _reflns_number_observed 853 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.084 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ 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 80 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 80 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 16 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; I 0 16 -0.474 1.812 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cu 0 24 0.320 1.265 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Mo 0 4 -1.683 0.686 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ 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 _atom_site_occupancy _atom_site_refinement_flags I(1) 0.9975(1) -0.2500 1.1250 0.0533(4) Uani d . 0.50 S I(2) 1.0000 0.0000 1.32511(7) 0.0546(4) Uani d . 0.50 S Mo(1) 1.0000 0.0000 1.0000 0.0248(2) Uani d . 0.25 S Cu(1) 0.8924(1) -0.1447(1) 1.0167(1) 0.0485(5) Uani d . 1.00 . Cu(2) 1.0000 0.0000 1.1688(1) 0.0711(9) Uani d . 0.50 S S(1) 1.0062(2) -0.1241(2) 0.9157(1) 0.0317(7) Uani d . 1.00 . N(1) 0.7830(8) -0.2219(8) 1.0035(10) 0.044(3) Uani d . 1.00 . C(1) 0.792(1) -0.308(1) 0.986(2) 0.085(7) Uani d . 1.00 . C(2) 0.717(2) -0.367(1) 0.985(2) 0.12(1) Uani d . 1.00 . C(3) 0.635(1) -0.329(1) 1.002(2) 0.097(7) Uani d . 1.00 . C(4) 0.6256(9) -0.241(1) 1.013(1) 0.080(6) Uani d . 1.00 . C(5) 0.700(1) -0.188(1) 1.0161(9) 0.053(5) Uani d . 1.00 . Cu(1*) 0.8924(1) -0.3553(1) 1.2333(1) 0.0485(5) Uani d . 1.00 . Cu(1') 1.1076(1) 0.1447(1) 1.0167(1) 0.0485(5) Uani d . 1.00 . Cu(1") 1.1447(1) -0.1076(1) 0.9833(1) 0.0485(5) Uani d . 1.00 . Cu(1#) 0.8553(1) 0.1076(1) 0.9833(1) 0.0485(5) Uani d . 1.00 . Cu(2") 1.0000 0.0000 0.8312(1) 0.0711(9) Uani d . 0.50 S S(1') 0.9938(2) 0.1241(2) 0.9157(1) 0.0317(7) Uani d . 1.00 . S(1") 1.1241(2) 0.0062(2) 1.0843(1) 0.0317(7) Uani d . 1.00 . S(1#) 0.8759(2) -0.0062(2) 1.0843(1) 0.0317(7) Uani d . 1.00 . Mo(1*) 1.0000 -0.5000 1.2500 0.0248(2) Uani d . 0.25 S S(1') 1.0062(2) -0.3759(2) 1.3343(1) 0.0317(7) Uani d . 1.00 . S(1") 0.8759(2) -0.4938(2) 1.1657(1) 0.0317(7) Uani d . 1.00 . I(1*) 1.0025(1) 0.2500 1.1250 0.0533(4) Uani d . 0.50 S N(1#) 1.2170(8) 0.2219(8) 1.0035(10) 0.044(3) Uani d . 1.00 . I(1$) 1.2500(1) -0.0025 0.8750 0.0533(4) Uani d . 0.50 S N(1$) 1.2219(8) -0.2170(8) 0.9965(10) 0.044(3) Uani d . 1.00 . I(1&) 0.7500(1) 0.0025 0.8750 0.0533(4) Uani d . 0.50 S N(1&) 0.7781(8) 0.2170(8) 0.9965(10) 0.044(3) Uani d . 1.00 . I(2$) 1.0000 0.0000 0.67489(7) 0.0546(4) Uani d . 0.50 S Cu(1*) 1.1076(1) -0.6447(1) 1.2333(1) 0.0485(5) Uani d . 1.00 . Cu(1') 0.8553(1) -0.6076(1) 1.2667(1) 0.0485(5) Uani d . 1.00 . Cu(1") 1.1447(1) -0.3924(1) 1.2667(1) 0.0485(5) Uani d . 1.00 . Cu(2*) 1.0000 -0.5000 1.0812(1) 0.0711(9) Uani d . 0.50 S Cu(2') 1.0000 -0.5000 1.4188(1) 0.0711(9) Uani d . 0.50 S S(1*) 0.9938(2) -0.6241(2) 1.3343(1) 0.0317(7) Uani d . 1.00 . S(1") 1.1241(2) -0.5062(2) 1.1657(1) 0.0317(7) Uani d . 1.00 . Cu(1*) 1.1076(1) 0.3553(1) 1.2333(1) 0.0485(5) Uani d . 1.00 . C(1$) 1.208(1) 0.308(1) 0.986(2) 0.085(7) Uani d . 1.00 . C(5$) 1.300(1) 0.188(1) 1.0161(9) 0.053(5) Uani d . 1.00 . Cu(1&) 1.3553(1) -0.1076(1) 0.7667(1) 0.0485(5) Uani d . 1.00 . C(1**) 1.308(1) -0.208(1) 1.014(2) 0.085(7) Uani d . 1.00 . C(5**) 1.188(1) -0.300(1) 0.9839(9) 0.053(5) Uani d . 1.00 . Cu(1##) 0.6447(1) 0.1076(1) 0.7667(1) 0.0485(5) Uani d . 1.00 . C(1$$) 0.692(1) 0.208(1) 1.014(2) 0.085(7) Uani d . 1.00 . C(5$$) 0.812(1) 0.300(1) 0.9839(9) 0.053(5) Uani d . 1.00 . Mo(1*) 1.0000 0.5000 1.2500 0.0248(2) Uani d . 0.25 S S(1*) 0.9938(2) 0.3759(2) 1.3343(1) 0.0317(7) Uani d . 1.00 . S(1") 1.1241(2) 0.4938(2) 1.1657(1) 0.0317(7) Uani d . 1.00 . C(2$) 1.283(2) 0.367(1) 0.985(2) 0.12(1) Uani d . 1.00 . C(4$) 1.3744(9) 0.241(1) 1.013(1) 0.080(6) Uani d . 1.00 . Mo(1&) 1.5000 0.0000 0.7500 0.0248(2) Uani d . 0.25 S S(1&) 1.4938(2) -0.1241(2) 0.8343(1) 0.0317(7) Uani d . 1.00 . S(1**) 1.3759(2) 0.0062(2) 0.6657(1) 0.0317(7) Uani d . 1.00 . C(2##) 1.367(2) -0.283(1) 1.015(2) 0.12(1) Uani d . 1.00 . C(4##) 1.2409(9) -0.374(1) 0.987(1) 0.080(6) Uani d . 1.00 . Mo(1&) 0.5000 0.0000 0.7500 0.0248(2) Uani d . 0.25 S S(1$$) 0.5062(2) 0.1241(2) 0.8343(1) 0.0317(7) Uani d . 1.00 . S(1&&) 0.6241(2) -0.0062(2) 0.6657(1) 0.0317(7) Uani d . 1.00 . C(2*') 0.633(2) 0.283(1) 1.015(2) 0.12(1) Uani d . 1.00 . C(4*') 0.7591(9) 0.374(1) 0.987(1) 0.080(6) Uani d . 1.00 . Cu(1**) 0.8924(1) 0.6447(1) 1.2333(1) 0.0485(5) Uani d . 1.00 . Cu(1#) 0.8553(1) 0.3924(1) 1.2667(1) 0.0485(5) Uani d . 1.00 . Cu(1&) 1.1447(1) 0.6076(1) 1.2667(1) 0.0485(5) Uani d . 1.00 . Cu(2') 1.0000 0.5000 1.0812(1) 0.0711(9) Uani d . 0.50 S Cu(2#) 1.0000 0.5000 1.4188(1) 0.0711(9) Uani d . 0.50 S S(1**) 1.0062(2) 0.6241(2) 1.3343(1) 0.0317(7) Uani d . 1.00 . S(1#) 0.8759(2) 0.5062(2) 1.1657(1) 0.0317(7) Uani d . 1.00 . C(3*) 1.365(1) 0.329(1) 1.002(2) 0.097(7) Uani d . 1.00 . Cu(1##) 1.6076(1) -0.1447(1) 0.7333(1) 0.0485(5) Uani d . 1.00 . Cu(1$$) 1.3924(1) 0.1447(1) 0.7333(1) 0.0485(5) Uani d . 1.00 . Cu(1&&) 1.6447(1) 0.1076(1) 0.7667(1) 0.0485(5) Uani d . 1.00 . Cu(2##) 1.5000 0.0000 0.5812(1) 0.0711(9) Uani d . 0.50 S Cu(2*') 1.5000 0.0000 0.9188(1) 0.0711(9) Uani d . 0.50 S S(1$$) 1.5062(2) 0.1241(2) 0.8343(1) 0.0317(7) Uani d . 1.00 . S(1&&) 1.6241(2) -0.0062(2) 0.6657(1) 0.0317(7) Uani d . 1.00 . C(3#') 1.329(1) -0.365(1) 0.998(2) 0.097(7) Uani d . 1.00 . Cu(1##) 0.6076(1) -0.1447(1) 0.7333(1) 0.0485(5) Uani d . 1.00 . Cu(1$$) 0.3924(1) 0.1447(1) 0.7333(1) 0.0485(5) Uani d . 1.00 . Cu(1*') 0.3553(1) -0.1076(1) 0.7667(1) 0.0485(5) Uani d . 1.00 . Cu(2##) 0.5000 0.0000 0.5812(1) 0.0711(9) Uani d . 0.50 S Cu(2*') 0.5000 0.0000 0.9188(1) 0.0711(9) Uani d . 0.50 S S(1##) 0.4938(2) -0.1241(2) 0.8343(1) 0.0317(7) Uani d . 1.00 . S(1*') 0.3759(2) 0.0062(2) 0.6657(1) 0.0317(7) Uani d . 1.00 . C(3$') 0.671(1) 0.365(1) 0.998(2) 0.097(7) Uani d . 1.00 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(1) 0.0381(7) 0.0621(9) 0.0597(7) 0.0000 0.0000 0.0285(6) I(2) 0.0615(9) 0.0706(9) 0.0317(5) 0.001(1) 0.0000 0.0000 Mo(1) 0.0236(6) 0.0236 0.0271(8) 0.0000 0.0000 0.0000 Cu(1) 0.0427(10) 0.0413(10) 0.062(1) -0.0126(8) 0.0072(9) -0.0040(9) Cu(2) 0.035(1) 0.148(3) 0.031(1) -0.002(3) 0.0000 0.0000 S(1) 0.036(2) 0.026(1) 0.033(1) -0.002(2) 0.000(2) -0.001(1) N(1) 0.039(7) 0.037(8) 0.056(6) -0.004(5) -0.008(7) -0.010(7) C(1) 0.037(10) 0.06(1) 0.16(2) 0.006(9) 0.00(1) -0.04(1) C(2) 0.13(2) 0.04(1) 0.20(3) -0.01(1) -0.03(2) -0.03(2) C(3) 0.06(1) 0.10(2) 0.13(2) -0.04(1) 0.00(2) -0.05(2) C(4) 0.036(9) 0.09(1) 0.12(1) 0.00(1) 0.01(1) 0.00(1) C(5) 0.042(10) 0.06(1) 0.056(9) -0.007(8) -0.006(8) 0.015(9) Cu(1*) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) -0.0072(9) -0.0040(9) Cu(1') 0.0427(10) 0.0413(10) 0.062(1) -0.0126(8) -0.0072(9) 0.0040(9) Cu(1") 0.0413(10) 0.0427(10) 0.062(1) 0.0126(8) -0.0040(9) -0.0072(9) Cu(1#) 0.0413(10) 0.0427(10) 0.062(1) 0.0126(8) 0.0040(9) 0.0072(9) Cu(2") 0.148(1) 0.035(3) 0.031(1) 0.002(3) 0.0000 0.0000 S(1') 0.036(2) 0.026(1) 0.033(1) -0.002(2) 0.000(2) 0.001(1) S(1") 0.026(2) 0.036(1) 0.033(1) 0.002(2) -0.001(2) 0.000(1) S(1#) 0.026(2) 0.036(1) 0.033(1) 0.002(2) 0.001(2) 0.000(1) Mo(1*) 0.0236(6) 0.0236 0.0271(8) 0.0000 0.0000 0.0000 S(1') 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) -0.001(1) S(1") 0.026(2) 0.036(1) 0.033(1) -0.002(2) -0.001(2) 0.000(1) I(1*) 0.0381(7) 0.0621(9) 0.0597(7) 0.0000 0.0000 -0.0285(6) N(1#) 0.039(7) 0.037(8) 0.056(6) -0.004(5) 0.008(7) 0.010(7) I(1$) 0.0621(7) 0.0381(9) 0.0597(7) 0.0000 0.0285 0.0000(6) N(1$) 0.037(7) 0.039(8) 0.056(6) 0.004(5) -0.010(7) 0.008(7) I(1&) 0.0621(7) 0.0381(9) 0.0597(7) 0.0000 -0.0285 0.0000(6) N(1&) 0.037(7) 0.039(8) 0.056(6) 0.004(5) 0.010(7) -0.008(7) I(2$) 0.0706(9) 0.0615(9) 0.0317(5) -0.001(1) 0.0000 0.0000 Cu(1*) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) 0.0072(9) 0.0040(9) Cu(1') 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) -0.0040(9) 0.0072(9) Cu(1") 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) 0.0040(9) -0.0072(9) Cu(2*) 0.035(1) 0.148(3) 0.031(1) 0.002(3) 0.0000 0.0000 Cu(2') 0.148(1) 0.035(3) 0.031(1) -0.002(3) 0.0000 0.0000 S(1*) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) 0.001(1) S(1") 0.026(2) 0.036(1) 0.033(1) -0.002(2) 0.001(2) 0.000(1) Cu(1*) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) 0.0072(9) 0.0040(9) C(1$) 0.037(10) 0.06(1) 0.16(2) 0.006(9) 0.00(1) 0.04(1) C(5$) 0.042(10) 0.06(1) 0.056(9) -0.007(8) 0.006(8) -0.015(9) Cu(1&) 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) -0.0040(9) 0.0072(9) C(1**) 0.057(10) 0.04(1) 0.16(2) -0.006(9) -0.04(1) 0.00(1) C(5**) 0.059(10) 0.04(1) 0.056(9) 0.007(8) 0.015(8) 0.006(9) Cu(1##) 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) 0.0040(9) -0.0072(9) C(1$$) 0.057(10) 0.04(1) 0.16(2) -0.006(9) 0.04(1) 0.00(1) C(5$$) 0.059(10) 0.04(1) 0.056(9) 0.007(8) -0.015(8) -0.006(9) Mo(1*) 0.0236(6) 0.0236 0.0271(8) 0.0000 0.0000 0.0000 S(1*) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) 0.001(1) S(1") 0.026(2) 0.036(1) 0.033(1) -0.002(2) 0.001(2) 0.000(1) C(2$) 0.13(2) 0.04(1) 0.20(3) -0.01(1) 0.03(2) 0.03(2) C(4$) 0.036(9) 0.09(1) 0.12(1) 0.00(1) -0.01(1) 0.00(1) Mo(1&) 0.0236(6) 0.0236 0.0271(8) 0.0000 0.0000 0.0000 S(1&) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) 0.001(1) S(1**) 0.026(2) 0.036(1) 0.033(1) -0.002(2) -0.001(2) 0.000(1) C(2##) 0.04(2) 0.13(1) 0.20(3) 0.01(1) -0.03(2) 0.03(2) C(4##) 0.085(9) 0.04(1) 0.12(1) 0.00(1) 0.00(1) -0.01(1) Mo(1&) 0.0236(6) 0.0236 0.0271(8) 0.0000 0.0000 0.0000 S(1$$) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) -0.001(1) S(1&&) 0.026(2) 0.036(1) 0.033(1) -0.002(2) 0.001(2) 0.000(1) C(2*') 0.04(2) 0.13(1) 0.20(3) 0.01(1) 0.03(2) -0.03(2) C(4*') 0.085(9) 0.04(1) 0.12(1) 0.00(1) 0.00(1) 0.01(1) Cu(1**) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) -0.0072(9) -0.0040(9) Cu(1#) 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) -0.0040(9) 0.0072(9) Cu(1&) 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) 0.0040(9) -0.0072(9) Cu(2') 0.035(1) 0.148(3) 0.031(1) 0.002(3) 0.0000 0.0000 Cu(2#) 0.148(1) 0.035(3) 0.031(1) -0.002(3) 0.0000 0.0000 S(1**) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) -0.001(1) S(1#) 0.026(2) 0.036(1) 0.033(1) -0.002(2) -0.001(2) 0.000(1) C(3*) 0.06(1) 0.10(2) 0.13(2) -0.04(1) 0.00(2) 0.05(2) Cu(1##) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) 0.0072(9) 0.0040(9) Cu(1$$) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) -0.0072(9) -0.0040(9) Cu(1&&) 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) 0.0040(9) -0.0072(9) Cu(2##) 0.035(1) 0.148(3) 0.031(1) 0.002(3) 0.0000 0.0000 Cu(2*') 0.148(1) 0.035(3) 0.031(1) -0.002(3) 0.0000 0.0000 S(1$$) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) -0.001(1) S(1&&) 0.026(2) 0.036(1) 0.033(1) -0.002(2) 0.001(2) 0.000(1) C(3#') 0.10(1) 0.06(2) 0.13(2) 0.04(1) -0.05(2) 0.00(2) Cu(1##) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) 0.0072(9) 0.0040(9) Cu(1$$) 0.0427(10) 0.0413(10) 0.062(1) 0.0126(8) -0.0072(9) -0.0040(9) Cu(1*') 0.0413(10) 0.0427(10) 0.062(1) -0.0126(8) -0.0040(9) 0.0072(9) Cu(2##) 0.035(1) 0.148(3) 0.031(1) 0.002(3) 0.0000 0.0000 Cu(2*') 0.148(1) 0.035(3) 0.031(1) -0.002(3) 0.0000 0.0000 S(1##) 0.036(2) 0.026(1) 0.033(1) 0.002(2) 0.000(2) 0.001(1) S(1*') 0.026(2) 0.036(1) 0.033(1) -0.002(2) -0.001(2) 0.000(1) C(3$') 0.10(1) 0.06(2) 0.13(2) 0.04(1) 0.05(2) 0.00(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.00008(6) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 853 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_number_constraints 1 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_obs 0.0428 _refine_ls_wR_factor_all 0.0470 _refine_ls_wR_factor_obs 0.0416 _refine_ls_goodness_of_fit_all 1.077 _refine_ls_goodness_of_fit_obs 1.037 _refine_ls_shift/esd_max 0.0030 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -1.35 _refine_diff_density_max 1.19 #------------------------------------------------------------------------------ _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 I(1) Cu(1) 2.784(2) 1_555 1_555 yes I(1) Cu(1) 2.784(2) 1_555 4_547 yes I(2) Cu(2) 2.455(2) 1_555 1_555 yes Mo(1) Cu(1) 2.684(2) 1_555 1_555 yes Mo(1) Cu(1) 2.684(2) 1_555 5_647 yes Mo(1) Cu(1) 2.684(2) 1_555 7_667 yes Mo(1) Cu(1) 2.684(2) 1_555 3_755 yes Mo(1) Cu(2) 2.653(2) 1_555 1_555 yes Mo(1) Cu(2) 2.653(2) 1_555 5_647 yes Mo(1) S(1) 2.268(3) 1_555 1_555 yes Mo(1) S(1) 2.268(3) 1_555 5_647 yes Mo(1) S(1) 2.268(3) 1_555 7_667 yes Mo(1) S(1) 2.268(3) 1_555 3_755 yes Cu(1) S(1) 2.334(4) 1_555 1_555 yes Cu(1) S(1) 2.323(4) 1_555 7_667 yes Cu(1) N(1) 1.995(10) 1_555 1_555 yes Cu(2) S(1) 2.271(3) 1_555 5_647 yes Cu(2) S(1) 2.271(3) 1_555 7_667 yes N(1) C(1) 1.30(2) 1_555 1_555 yes N(1) C(5) 1.35(2) 1_555 1_555 yes C(1) C(2) 1.41(3) 1_555 1_555 yes C(2) C(3) 1.36(3) 1_555 1_555 yes C(3) C(4) 1.33(3) 1_555 1_555 yes C(4) C(5) 1.35(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 Cu(1) I(1) Cu(1) 112.05(9) 1_555 1_555 4_547 yes Cu(1) Mo(1) Cu(1) 90.55(1) 1_555 1_555 5_647 yes Cu(1) Mo(1) Cu(1) 90.55(1) 1_555 1_555 7_667 yes Cu(1) Mo(1) Cu(1) 168.80(7) 1_555 1_555 3_755 yes Cu(1) Mo(1) Cu(2) 84.40(4) 1_555 1_555 1_555 yes Cu(1) Mo(1) Cu(2) 95.60(4) 1_555 1_555 5_647 yes Cu(1) Mo(1) S(1) 55.49(9) 1_555 1_555 1_555 yes Cu(1) Mo(1) S(1) 117.19(9) 1_555 1_555 5_647 yes Cu(1) Mo(1) S(1) 55.19(9) 1_555 1_555 7_667 yes Cu(1) Mo(1) S(1) 132.88(9) 1_555 1_555 3_755 yes Cu(1) Mo(1) Cu(1) 168.80(7) 5_647 1_555 7_667 yes Cu(1) Mo(1) Cu(1) 90.55(1) 5_647 1_555 3_755 yes Cu(1) Mo(1) Cu(2) 95.60(4) 5_647 1_555 1_555 yes Cu(1) Mo(1) Cu(2) 84.40(4) 5_647 1_555 5_647 yes Cu(1) Mo(1) S(1) 55.19(9) 5_647 1_555 1_555 yes Cu(1) Mo(1) S(1) 55.49(9) 5_647 1_555 5_647 yes Cu(1) Mo(1) S(1) 132.88(9) 5_647 1_555 7_667 yes Cu(1) Mo(1) S(1) 117.19(9) 5_647 1_555 3_755 yes Cu(1) Mo(1) Cu(1) 90.55(1) 7_667 1_555 3_755 yes Cu(1) Mo(1) Cu(2) 95.60(4) 7_667 1_555 1_555 yes Cu(1) Mo(1) Cu(2) 84.40(4) 7_667 1_555 5_647 yes Cu(1) Mo(1) S(1) 117.19(9) 7_667 1_555 1_555 yes Cu(1) Mo(1) S(1) 132.88(9) 7_667 1_555 5_647 yes Cu(1) Mo(1) S(1) 55.49(9) 7_667 1_555 7_667 yes Cu(1) Mo(1) S(1) 55.19(9) 7_667 1_555 3_755 yes Cu(1) Mo(1) Cu(2) 84.40(4) 3_755 1_555 1_555 yes Cu(1) Mo(1) Cu(2) 95.60(4) 3_755 1_555 5_647 yes Cu(1) Mo(1) S(1) 132.88(9) 3_755 1_555 1_555 yes Cu(1) Mo(1) S(1) 55.19(9) 3_755 1_555 5_647 yes Cu(1) Mo(1) S(1) 117.19(9) 3_755 1_555 7_667 yes Cu(1) Mo(1) S(1) 55.49(9) 3_755 1_555 3_755 yes Cu(2) Mo(1) Cu(2) 180.0 1_555 1_555 5_647 yes Cu(2) Mo(1) S(1) 125.72(6) 1_555 1_555 1_555 yes Cu(2) Mo(1) S(1) 54.28(6) 1_555 1_555 5_647 yes Cu(2) Mo(1) S(1) 54.28(6) 1_555 1_555 7_667 yes Cu(2) Mo(1) S(1) 125.72(6) 1_555 1_555 3_755 yes Cu(2) Mo(1) S(1) 54.28(6) 5_647 1_555 1_555 yes Cu(2) Mo(1) S(1) 125.72(6) 5_647 1_555 5_647 yes Cu(2) Mo(1) S(1) 125.72(6) 5_647 1_555 7_667 yes Cu(2) Mo(1) S(1) 54.28(6) 5_647 1_555 3_755 yes S(1) Mo(1) S(1) 109.92(6) 1_555 1_555 5_647 yes S(1) Mo(1) S(1) 109.92(6) 1_555 1_555 7_667 yes S(1) Mo(1) S(1) 108.6(1) 1_555 1_555 3_755 yes S(1) Mo(1) S(1) 108.6(1) 5_647 1_555 7_667 yes S(1) Mo(1) S(1) 109.92(6) 5_647 1_555 3_755 yes S(1) Mo(1) S(1) 109.92(6) 7_667 1_555 3_755 yes I(1) Cu(1) Mo(1) 100.10(6) 1_555 1_555 1_555 yes I(1) Cu(1) S(1) 94.87(9) 1_555 1_555 1_555 yes I(1) Cu(1) S(1) 105.92(9) 1_555 1_555 7_667 yes I(1) Cu(1) N(1) 101.3(4) 1_555 1_555 1_555 yes Mo(1) Cu(1) S(1) 53.18(7) 1_555 1_555 1_555 yes Mo(1) Cu(1) S(1) 53.28(8) 1_555 1_555 7_667 yes Mo(1) Cu(1) N(1) 158.5(4) 1_555 1_555 1_555 yes S(1) Cu(1) S(1) 105.8(1) 1_555 1_555 7_667 yes S(1) Cu(1) N(1) 126.3(5) 1_555 1_555 1_555 yes S(1) Cu(1) N(1) 117.9(4) 7_667 1_555 1_555 yes I(2) Cu(2) Mo(1) 180.0 1_555 1_555 1_555 yes I(2) Cu(2) S(1) 125.82(7) 1_555 1_555 5_647 yes I(2) Cu(2) S(1) 125.82(7) 1_555 1_555 7_667 yes Mo(1) Cu(2) S(1) 54.18(7) 1_555 1_555 5_647 yes Mo(1) Cu(2) S(1) 54.18(7) 1_555 1_555 7_667 yes S(1) Cu(2) S(1) 108.4(1) 5_647 1_555 7_667 yes Mo(1) S(1) Cu(1) 71.33(9) 1_555 1_555 1_555 yes Mo(1) S(1) Cu(1) 71.54(9) 1_555 1_555 5_647 yes Mo(1) S(1) Cu(2) 71.54(9) 1_555 1_555 5_647 yes Cu(1) S(1) Cu(1) 109.9(1) 1_555 1_555 5_647 yes Cu(1) S(1) Cu(2) 118.3(1) 1_555 1_555 5_647 yes Cu(1) S(1) Cu(2) 102.6(1) 5_647 1_555 5_647 yes Cu(1) N(1) C(1) 120(1) 1_555 1_555 1_555 yes Cu(1) N(1) C(5) 121(1) 1_555 1_555 1_555 yes C(1) N(1) C(5) 118(1) 1_555 1_555 1_555 yes N(1) C(1) C(2) 122(1) 1_555 1_555 1_555 yes N(1) C(1) H(1) 119(1) 1_555 1_555 1_555 no C(2) C(1) H(1) 117(1) 1_555 1_555 1_555 no C(1) C(2) C(3) 116(1) 1_555 1_555 1_555 yes C(1) C(2) H(2) 122(2) 1_555 1_555 1_555 no C(3) C(2) H(2) 120(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 121(1) 1_555 1_555 1_555 yes C(2) C(3) H(3) 117(2) 1_555 1_555 1_555 no C(4) C(3) H(3) 120(2) 1_555 1_555 1_555 no C(3) C(4) C(5) 119(1) 1_555 1_555 1_555 yes C(3) C(4) H(4) 123(1) 1_555 1_555 1_555 no C(5) C(4) H(4) 117(2) 1_555 1_555 1_555 no N(1) C(5) C(4) 121(1) 1_555 1_555 1_555 yes N(1) C(5) H(5) 116(1) 1_555 1_555 1_555 no C(4) C(5) H(5) 121(1) 1_555 1_555 1_555 no #------------------------------------------------------------------------------ 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 I(1) Cu(1) 2.784(2) 1_555 1_555 ? I(1) Cu(1) 2.784(2) 1_555 4_547 ? Mo(1) Cu(1) 2.684(2) 1_555 1_555 ? Mo(1) Cu(1) 2.684(2) 1_555 5_647 ? Mo(1) Cu(1) 2.684(2) 1_555 7_667 ? Mo(1) Cu(1) 2.684(2) 1_555 3_755 ? Mo(1) Cu(2) 2.653(2) 1_555 1_555 ? Mo(1) Cu(2) 2.653(2) 1_555 5_647 ? C(1) C(2) 3.59(4) 1_555 10_656 ? C(2) C(2) 3.59(6) 1_555 10_656 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;