#------------------------------------------------------------------------------ #$Date: 2020-05-04 12:26:53 +0300 (Mon, 04 May 2020) $ #$Revision: 251491 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126490.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7126490 loop_ _publ_author_name 'Hu, Lanxia' 'Zheng, Aiping' 'Kang, Yao' 'Wen, Tian' 'Zhang, Jian' _publ_section_title ; A supersalt-type copper(i)-thiolate cluster with applications for mechano/thermochromism and the oxygen evolution reaction. ; _journal_issue 28 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 3967 _journal_page_last 3970 _journal_paper_doi 10.1039/d0cc00619j _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C6 H36 Cl6 Cu12 N6 S6' _chemical_formula_sum 'C6 H36 Cl6 Cu12 N6 S6' _chemical_formula_weight 1359.95 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2020-01-14 deposited with the CCDC. 2020-02-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.3881(2) _cell_length_b 12.3881(2) _cell_length_c 12.3881(2) _cell_measurement_reflns_used 5312 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4932 _cell_measurement_theta_min 2.8480 _cell_volume 1901.14(5) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0266 _diffrn_reflns_av_unetI/netI 0.0070 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 15978 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.437 _diffrn_reflns_theta_min 2.848 _exptl_absorpt_coefficient_mu 7.325 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8206 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour White _exptl_crystal_density_diffrn 2.376 _exptl_crystal_description Prism _exptl_crystal_F_000 1320 _exptl_crystal_size_max 0.3000 _exptl_crystal_size_mid 0.2000 _exptl_crystal_size_min 0.2000 _refine_diff_density_max 1.578 _refine_diff_density_min -1.368 _refine_diff_density_rms 0.173 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 27 _refine_ls_number_reflns 493 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0759 _refine_ls_R_factor_gt 0.0738 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.009 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1594P)^2^+14.2264P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2678 _refine_ls_wR_factor_ref 0.2711 _reflns_Friedel_coverage 0.000 _reflns_number_gt 468 _reflns_number_total 493 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc00619j2.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 1901.14(9) _cod_database_code 7126490 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; a.res created by SHELXL-2014/7 TITL a P m -3 R = 0.08 Pm-3m CELL 0.71073 12.3881 12.3881 12.3881 90.000 90.000 90.000 ZERR 2 0.0002 0.0002 0.0002 0.000 0.000 0.000 LATT 1 SYMM - Y , X , Z SYMM - X , - Y , Z SYMM Y , - X , Z SYMM X , - Y , - Z SYMM Y , X , - Z SYMM - X , Y , - Z SYMM - Y , - X , - Z SYMM Z , X , Y SYMM - X , Z , Y SYMM - Z , - X , Y SYMM X , - Z , Y SYMM Z , - X , - Y SYMM X , Z , - Y SYMM - Z , X , - Y SYMM - X , - Z , - Y SYMM Y , Z , X SYMM - Z , - Y , - X SYMM - Z , Y , X SYMM Z , Y , - X SYMM Z , - Y , X SYMM Y , - Z , - X SYMM - Y , - Z , X SYMM - Y , Z , - X SFAC C Cl Cu O S H N UNIT 12 12 24 0 12 72 12 TEMP 20 L.S. 5 ACTA BOND $H WGHT 0.159400 14.226398 FVAR 0.28359 CU1 3 0.170076 0.000000 -0.170076 10.25000 0.03230 0.04788 = 0.03230 0.00000 0.00161 0.00000 CL1 2 0.298076 0.000000 -0.298076 10.25000 0.06525 0.10479 = 0.06525 0.00000 0.03595 0.00000 S1 5 0.000000 0.000000 -0.229578 10.12500 0.03357 0.03357 = 0.01642 0.00000 0.00000 0.00000 C1 1 0.000000 0.000000 -0.374819 10.12500 0.06621 0.06621 = 0.01195 0.00000 0.00000 0.00000 CU2 3 0.329417 -0.329417 -0.500000 10.25000 0.03152 0.03152 = 0.08455 0.00000 0.00000 -0.00577 S2 5 0.500000 -0.271525 -0.500000 10.12500 0.02511 0.01508 = 0.02511 0.00000 0.00000 0.00000 N1 7 0.212443 -0.212443 -0.500000 10.25000 0.09167 C2 1 0.500000 -0.125408 -0.500000 10.12500 0.04781 0.00973 = 0.04781 0.00000 0.00000 0.00000 HKLF 4 1 1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 REM a P m -3 R = 0.08 Pm-3m REM R1 = 0.0738 for 468 Fo > 4sig(Fo) and 0.0759 for all 493 data REM 27 parameters refined using 0 restraints END WGHT 0.0768 16.5288 REM Highest difference peak 1.578, deepest hole -1.368, 1-sigma level 0.173 Q1 1 0.3085 -0.3085 -0.4314 10.50000 0.05 1.58 Q2 1 0.2176 -0.2176 -0.4330 10.50000 0.05 1.02 Q3 1 0.0000 0.0000 -0.4072 10.12500 0.05 0.82 Q4 1 0.2498 -0.2498 -0.3148 10.50000 0.05 0.80 Q5 1 0.2744 -0.2744 -0.2744 10.16667 0.05 0.73 Q6 1 0.2843 0.0628 -0.2843 10.50000 0.05 0.64 Q7 1 0.5000 -0.0952 -0.5000 10.12500 0.05 0.62 Q8 1 -0.0678 0.0000 -0.3981 10.50000 0.05 0.52 Q9 1 0.5000 -0.1001 -0.4283 10.50000 0.05 0.48 Q10 1 0.0000 0.0000 -0.1118 10.12500 0.05 0.46 Q11 1 0.0000 0.0000 0.0000 10.02083 0.05 0.40 Q12 1 0.5000 0.0000 -0.5343 10.25000 0.05 0.39 Q13 1 0.6567 0.0000 -0.5000 10.25000 0.05 0.34 Q14 1 0.4295 -0.3206 -0.4295 10.50000 0.05 0.33 Q15 1 0.5000 -0.1650 -0.5000 10.12500 0.05 0.27 Q16 1 0.1656 -0.3078 -0.4391 11.00000 0.05 0.26 Q17 1 0.2877 0.0000 -0.1692 10.50000 0.05 0.25 Q18 1 0.3237 0.1371 -0.3237 10.50000 0.05 0.23 Q19 1 0.4514 -0.4514 -0.4514 10.16667 0.05 0.22 Q20 1 0.0000 0.0000 -0.5000 10.06250 0.05 0.21 ; _shelx_res_checksum 17553 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -y, -z' 'y, x, -z' '-x, y, -z' '-y, -x, -z' 'z, x, y' '-x, z, y' '-z, -x, y' 'x, -z, y' 'z, -x, -y' 'x, z, -y' '-z, x, -y' '-x, -z, -y' 'y, z, x' '-z, -y, -x' '-z, y, x' 'z, y, -x' 'z, -y, x' 'y, -z, -x' '-y, -z, x' '-y, z, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, y, z' '-y, -x, z' 'x, -y, z' 'y, x, z' '-z, -x, -y' 'x, -z, -y' 'z, x, -y' '-x, z, -y' '-z, x, y' '-x, -z, y' 'z, -x, y' 'x, z, y' '-y, -z, -x' 'z, y, x' 'z, -y, -x' '-z, -y, x' '-z, y, -x' '-y, z, x' 'y, z, -x' 'y, -z, x' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.17008(9) 0.0000 -0.17008(9) 0.0375(8) Uani 1 4 d S T P . . Cl1 Cl 0.2981(2) 0.0000 -0.2981(2) 0.0784(16) Uani 1 4 d S T P . . S1 S 0.0000 0.0000 -0.2296(3) 0.0279(10) Uani 1 8 d S T P . . C1 C 0.0000 0.0000 -0.3748(12) 0.048(5) Uani 1 8 d S T P . . Cu2 Cu 0.32942(10) -0.32942(10) -0.5000 0.0492(8) Uani 1 4 d S T P . . S2 S 0.5000 -0.2715(3) -0.5000 0.0218(9) Uani 1 8 d S T P . . N1 N 0.2124(11) -0.2124(11) -0.5000 0.092(6) Uiso 1 4 d S . P . . C2 C 0.5000 -0.1254(11) -0.5000 0.035(4) Uani 1 8 d S T P . . 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 0.0323(8) 0.0479(11) 0.0323(8) 0.000 0.0016(5) 0.000 Cl1 0.0652(18) 0.105(4) 0.0652(18) 0.000 0.036(2) 0.000 S1 0.0336(13) 0.0336(13) 0.0164(16) 0.000 0.000 0.000 C1 0.066(8) 0.066(8) 0.012(7) 0.000 0.000 0.000 Cu2 0.0315(8) 0.0315(8) 0.0846(15) 0.000 0.000 -0.0058(6) S2 0.0251(11) 0.0151(15) 0.0251(11) 0.000 0.000 0.000 C2 0.048(6) 0.010(6) 0.048(6) 0.000 0.000 0.000 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' 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' O O 0.0106 0.0060 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cu1 S1 128.57(17) . 33 ? S1 Cu1 Cl1 115.72(9) . . ? S1 Cu1 Cl1 115.72(9) 33 . ? S1 Cu1 Cu1 103.50(6) . 34 ? S1 Cu1 Cu1 48.13(3) 33 34 ? Cl1 Cu1 Cu1 120.0 . 34 ? S1 Cu1 Cu1 48.13(3) . 4 ? S1 Cu1 Cu1 103.50(6) 33 4 ? Cl1 Cu1 Cu1 120.0 . 4 ? Cu1 Cu1 Cu1 120.0 34 4 ? S1 Cu1 Cu1 48.13(3) . 2 ? S1 Cu1 Cu1 103.50(6) 33 2 ? Cl1 Cu1 Cu1 120.0 . 2 ? Cu1 Cu1 Cu1 60.0 34 2 ? Cu1 Cu1 Cu1 90.0 4 2 ? S1 Cu1 Cu1 103.50(6) . 33 ? S1 Cu1 Cu1 48.13(3) 33 33 ? Cl1 Cu1 Cu1 120.0 . 33 ? Cu1 Cu1 Cu1 90.0 34 33 ? Cu1 Cu1 Cu1 60.0 4 33 ? Cu1 Cu1 Cu1 120.0 2 33 ? C1 S1 Cu1 109.28(9) . 2 ? C1 S1 Cu1 109.28(9) . 4 ? Cu1 S1 Cu1 141.43(17) 2 4 ? C1 S1 Cu1 109.28(9) . 3 ? Cu1 S1 Cu1 83.74(5) 2 3 ? Cu1 S1 Cu1 83.74(5) 4 3 ? C1 S1 Cu1 109.28(9) . . ? Cu1 S1 Cu1 83.74(5) 2 . ? Cu1 S1 Cu1 83.74(5) 4 . ? Cu1 S1 Cu1 141.43(17) 3 . ? N1 Cu2 S2 116.26(8) . 2_545 ? N1 Cu2 S2 116.25(8) . . ? S2 Cu2 S2 127.49(17) 2_545 . ? N1 Cu2 Cu2 119.999(1) . 11 ? S2 Cu2 Cu2 103.14(6) 2_545 11 ? S2 Cu2 Cu2 47.96(3) . 11 ? N1 Cu2 Cu2 120.0 . 34_544 ? S2 Cu2 Cu2 47.96(3) 2_545 34_544 ? S2 Cu2 Cu2 103.14(6) . 34_544 ? Cu2 Cu2 Cu2 120.0 11 34_544 ? N1 Cu2 Cu2 119.999(1) . 33_554 ? S2 Cu2 Cu2 103.14(6) 2_545 33_554 ? S2 Cu2 Cu2 47.96(3) . 33_554 ? Cu2 Cu2 Cu2 90.0 11 33_554 ? Cu2 Cu2 Cu2 60.0 34_544 33_554 ? N1 Cu2 Cu2 120.0 . 12_545 ? S2 Cu2 Cu2 47.96(3) 2_545 12_545 ? S2 Cu2 Cu2 103.14(6) . 12_545 ? Cu2 Cu2 Cu2 60.0 11 12_545 ? Cu2 Cu2 Cu2 90.0 34_544 12_545 ? Cu2 Cu2 Cu2 120.0 33_554 12_545 ? C2 S2 Cu2 108.75(8) . . ? C2 S2 Cu2 108.75(8) . 33_554 ? Cu2 S2 Cu2 84.07(5) . 33_554 ? C2 S2 Cu2 108.75(8) . 11 ? Cu2 S2 Cu2 84.07(5) . 11 ? Cu2 S2 Cu2 142.51(17) 33_554 11 ? C2 S2 Cu2 108.75(8) . 26_654 ? Cu2 S2 Cu2 142.51(17) . 26_654 ? Cu2 S2 Cu2 84.07(5) 33_554 26_654 ? Cu2 S2 Cu2 84.07(5) 11 26_654 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 S1 2.2321(14) . ? Cu1 S1 2.2321(14) 33 ? Cu1 Cl1 2.243(4) . ? Cu1 Cu1 2.9796(15) 34 ? Cu1 Cu1 2.9796(15) 4 ? Cu1 Cu1 2.9796(15) 2 ? Cu1 Cu1 2.9796(15) 33 ? S1 C1 1.799(16) . ? S1 Cu1 2.2321(14) 2 ? S1 Cu1 2.2321(14) 4 ? S1 Cu1 2.2321(14) 3 ? Cu2 N1 2.05(2) . ? Cu2 S2 2.2316(13) 2_545 ? Cu2 S2 2.2316(13) . ? Cu2 Cu2 2.9885(17) 11 ? Cu2 Cu2 2.9885(17) 34_544 ? Cu2 Cu2 2.9885(17) 33_554 ? Cu2 Cu2 2.9885(17) 12_545 ? S2 C2 1.810(14) . ? S2 Cu2 2.2316(13) 33_554 ? S2 Cu2 2.2316(13) 11 ? S2 Cu2 2.2316(13) 26_654 ?