#------------------------------------------------------------------------------
#$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/[σ²(Fo²)+(0.1594P)²+14.2264P] where P=(Fo²+2Fc²)/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 > 2σ(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.
;
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_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 ?
