A stable thiolato-Cu<sup>I</sup>-thiolato triple linkage that bridges two cobalt(iii) centres.
Oya, Naoyuki; Yamada, Mihoko; Surinwong, Sireenart; Kuwamura, Naoto; Konno, Takumi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2497–2500; doi:10.1039/c7dt04760f

data_7045444
_publ_section_title
;
 A stable thiolato-Cu<sup>I</sup>-thiolato triple linkage that bridges two
 cobalt(iii) centres.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2497
_journal_page_last               2500
_journal_paper_doi               10.1039/c7dt04760f
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C30 H67 Co2 Cr0.33 Cu3 N6 O20.5 S6'
_chemical_formula_weight         1358.07
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.812(5)
_cell_length_b                   24.812(5)
_cell_length_c                   67.434(7)
_cell_measurement_reflns_used    117959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.073
_cell_measurement_theta_min      0.893
_cell_volume                     35953(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14.69
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.701
_diffrn_reflns_av_R_equivalents  0.2954
_diffrn_reflns_av_unetI/netI     0.2277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            117959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.872
_diffrn_reflns_theta_max         27.073
_diffrn_reflns_theta_min         0.893
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.4067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             12564
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1896 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         18376
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2139
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6101
_reflns_number_total             18376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04760f2.cif
_cod_data_source_block           '[cr(h2o)6][1]_sq'
_cod_depositor_comments
'Adding full bibliography for 7045443--7045444.cif.'
_cod_original_cell_volume        35952(16)
_cod_original_formula_sum        'C30 H67 Co2 Cr0.33 Cu3 N6 O20.50 S6'
_cod_database_code               7045444
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2014-3
_shelx_res_checksum              91017
_shelx_fab_checksum              92862