Steric and electronic influence on Cu-Cu short contacts in β-thioketiminato tricopper(I) clusters.
Penki, Venkata Sai Sashankh; Chu, Yu-Ting; Chen, Hsing-Yin; Sudewi, Sri; Li, Chien-Hung; Huang, Genin Gary; Hsu, Sodio C. N.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13160–13173; doi:10.1039/d4dt01549e

data_7716533
_publ_section_title
;
 Steric and electronic influence on Cu-Cu short contacts in
 &#x3b2;-thioketiminato tricopper(I) clusters.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13160
_journal_page_last               13173
_journal_paper_doi               10.1039/d4dt01549e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C24 H23 Cu F6 N2 S)'
_chemical_formula_sum            'C48 H46 Cu2 F12 N4 S2'
_chemical_formula_weight         1098.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jmh0p
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-22 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.204(2)
_cell_angle_beta                 90.424(2)
_cell_angle_gamma                107.321(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8903(8)
_cell_length_b                   13.8732(10)
_cell_length_c                   15.8152(12)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.68
_cell_volume                     2490.4(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22560
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+9.3488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5542
_reflns_number_total             8585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01549e2.cif
_cod_data_source_block           d24755
_cod_depositor_comments
'Adding full bibliography for 7716532--7716537.cif.'
_cod_database_code               7716533
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C36(H36), C29(H29), C18(H18), C45(H45), C27(H27), C42(H42),
 C3(H3), C20(H20)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C33(H33A,H33B,H33C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C23(H23A,H23B,H23C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C32(H32A,
 H32B,H32C), C7(H7A,H7B,H7C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C8(H8A,
 H8B,H8C)
;
_shelx_res_checksum              66921
_olex2_submission_special_instructions 'No special instructions were received'