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_7716534
_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         'C27 H29 Cu F6 N2 S'
_chemical_formula_sum            'C27 H29 Cu F6 N2 S'
_chemical_formula_weight         591.12
_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.cc2jmgzm
_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                105.523(2)
_cell_angle_beta                 104.4380(10)
_cell_angle_gamma                108.1630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3295(5)
_cell_length_b                   11.7668(6)
_cell_length_c                   13.5546(7)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.80
_cell_volume                     1405.15(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20166
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.127
_diffrn_reflns_theta_max         25.127
_diffrn_reflns_theta_min         2.799
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.8845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4117
_reflns_number_total             4988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01549e2.cif
_cod_data_source_block           d24754
_cod_depositor_comments
'Adding full bibliography for 7716532--7716537.cif.'
_cod_original_cell_volume        1405.15(12)
_cod_database_code               7716534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.680
_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. Restrained distances
 F1-C14 \\sim F2-C14
 with sigma of 0.02
 F5-C14 \\sim F6-C14
 with sigma of 0.02
 C14-F3 \\sim C14-F4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F8 \\sim F9 \\sim F7 \\sim F1 \\sim F5 \\sim F3 \\sim F2 \\sim F6 \\sim F4
\\sim N1 \\sim N2 \\sim S1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(C6) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
4. Others
 Sof(F2)=Sof(F6)=Sof(F4)=1-FVAR(1)
 Sof(F1)=Sof(F5)=Sof(F3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C5(H5), C21(H21), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C12(H12A,H12B,H12C), C26(H26A,H26B,
 H26C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              24452
_olex2_submission_special_instructions 'No special instructions were received'