Tetrahedral μ<sub>4</sub>-chloride and in situ generated octahedral μ<sub>6</sub>-sulfide templating Co<sub>8</sub> complexes with different distortions of the cube.
Yu, You-Zhu; Guo, Yu-Hua; Zhang, Yan-Ru; Tian, Xiu-Juan; Zhang, Xian-Ming; Chemical communications (Cambridge, England) 56 (2020) 4236–4239; doi:10.1039/d0cc01320j

data_7126094
_publ_section_title
;
 Tetrahedral \m<sub>4</sub>-chloride and in situ generated octahedral
 \m<sub>6</sub>-sulfide templating Co<sub>8</sub> complexes with different
 distortions of the cube.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4236
_journal_page_last               4239
_journal_paper_doi               10.1039/d0cc01320j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C26 H54 Co8 N8 O12 S3'
_chemical_formula_sum            'C26 H48 Co8 K N8 O12 S2'
_chemical_formula_weight         1239.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-10
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.4577(3)
_cell_length_b                   13.4577(3)
_cell_length_c                   20.3224(4)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.66
_cell_volume                     3187.48(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.014
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       block
_exptl_crystal_F_000             1869
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0909P)^2^+6.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1628
_reflns_number_total             1766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01320j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126094--7126095.cif.'
_cod_original_cell_volume        3187.48(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7126094
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.620
_shelx_estimated_absorpt_t_min   0.558
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups, All N(H) groups 
2.a Ternary CH refined with riding coordinates: 
 N2(H2) 
2.b Secondary CH2 refined with riding coordinates: 
 C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B) 
;
_shelx_res_checksum              81004
_olex2_submission_special_instructions 'No special instructions were received'