data_1100752 _publ_section_title ; Syntheses, Structures, and Characterization of Three High-Nuclear Copper(I) Halides Decorated by the Derivatives of Pyridine-4-thiol ; loop_ _publ_author_name 'Jian-Kai Cheng' 'Yu-Biao Chen' 'Ling Wu' 'Jian Zhang' 'Zhao-Ji Li' 'Yuan-Gen Yao' _chemical_formula_moiety 'C10 H10 Cl5 Cu5 N2 S2 ' _chemical_formula_sum 'C10 H10 Cl5 Cu5 N2 S2' _chemical_formula_weight 717.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4(1)/a _symmetry_space_group_name_Hall '-I 4ad ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 17.5832(4) _cell_length_b 17.5832(4) _cell_length_c 12.1881(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3768.2(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.03 _cell_measurement_theta_max 24.99 _exptl_crystal_description 'prism' _exptl_crystal_colour 'red' _exptl_crystal_size_max .26 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2768 _exptl_absorpt_coefficient_mu 6.478 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.230 _exptl_absorpt_correction_T_max 0.355 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 4467 _diffrn_reflns_av_R_equivalents 0.0522 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1670 _reflns_number_gt 1045 _reflns_threshold_expression >2sigma(I) _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^)+(0.0314P)^2^+54.1553P] 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 SHELXL _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1670 _refine_ls_number_parameters 112 _refine_ls_number_restraints 0 _refine_ls_R_factor_ref 0.1112 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1216 _refine_ls_wR_factor_gt 0.1001 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.001 _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 Cu1 Cu 0.0000 0.7500 0.09016(13) 0.0405(5) Uani 1 2 d S . . Cu2 Cu 0.14046(7) 0.80280(7) -0.12705(10) 0.0496(4) Uani 1 1 d . . . S1 S 0.09773(11) 0.70730(11) -0.01972(16) 0.0223(5) Uani 1 1 d . . . Cl3 Cl 0.2500 0.7500 -0.2500 0.0368(7) Uani 1 2 d S . . Cl1 Cl 0.04812(12) 0.84903(12) 0.20431(18) 0.0388(6) Uani 1 1 d . . . Cl2 Cl 0.20213(12) 0.90588(12) -0.0395(2) 0.0443(6) Uani 1 1 d . . . Cu3 Cu 0.34074(9) 0.84439(8) -0.19317(12) 0.0657(5) Uani 1 1 d . . . C5 C 0.1596(5) 0.6087(5) 0.1312(7) 0.039(2) Uani 1 1 d . . . H5A H 0.1144 0.5814 0.1269 0.047 Uiso 1 1 calc R . . C2 C 0.2378(5) 0.7140(5) 0.0784(7) 0.040(2) Uani 1 1 d . . . H2A H 0.2463 0.7575 0.0368 0.048 Uiso 1 1 calc R . . C1 C 0.1689(4) 0.6752(4) 0.0699(6) 0.0224(18) Uani 1 1 d . . . N1 N 0.2812(4) 0.6244(5) 0.2043(6) 0.048(2) Uani 1 1 d . . . H1A H 0.3165 0.6085 0.2474 0.057 Uiso 1 1 calc R . . C3 C 0.2928(5) 0.6882(6) 0.1476(8) 0.051(3) Uani 1 1 d . . . H3A H 0.3381 0.7149 0.1553 0.061 Uiso 1 1 calc R . . C4 C 0.2167(5) 0.5841(6) 0.1969(8) 0.047(3) Uani 1 1 d . . . H4A H 0.2111 0.5394 0.2368 0.057 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 Cu1 0.0314(9) 0.0499(11) 0.0402(10) 0.000 0.000 0.0102(8) Cu2 0.0447(8) 0.0477(8) 0.0563(8) 0.0226(6) -0.0182(6) -0.0116(6) S1 0.0197(10) 0.0230(11) 0.0243(10) -0.0001(9) -0.0034(9) 0.0013(8) Cl3 0.0291(16) 0.0357(17) 0.0456(19) -0.0092(15) 0.0044(14) -0.0023(13) Cl1 0.0372(12) 0.0393(13) 0.0398(13) -0.0047(11) -0.0101(11) 0.0000(10) Cl2 0.0304(12) 0.0346(13) 0.0679(17) -0.0127(12) -0.0042(12) -0.0048(10) Cu3 0.0835(11) 0.0528(9) 0.0607(9) 0.0028(7) -0.0041(8) 0.0000(8) C5 0.032(5) 0.042(6) 0.043(6) 0.014(5) -0.002(5) -0.006(4) C2 0.036(5) 0.039(5) 0.045(6) 0.021(5) -0.011(5) -0.008(4) C1 0.024(4) 0.018(4) 0.025(4) -0.002(4) -0.001(4) 0.006(3) N1 0.040(5) 0.061(5) 0.042(5) 0.019(4) -0.018(4) 0.008(4) C3 0.038(6) 0.059(7) 0.056(7) 0.016(6) -0.024(5) -0.008(5) C4 0.040(6) 0.050(6) 0.051(6) 0.021(5) -0.007(5) 0.003(5)