Restriction of reaction sites on metal-sulfide cores induced by steric repulsion of bis-N-heterocyclic carbene ligands in trinuclear complexes bearing triply bridging sulfide ligands.
Yabune, Natsuki; Nakajima, Hiroshi; Nishioka, Takanori; RSC advances 14 (2024) 29355–29367; doi:10.1039/d4ra01671h

data_7249441
_publ_section_title
;
 Restriction of reaction sites on metal-sulfide cores induced by steric
 repulsion of bis-N-heterocyclic carbene ligands in trinuclear complexes
 bearing triply bridging sulfide ligands.
;
_journal_issue                   40
_journal_name_full               'RSC advances'
_journal_page_first              29355
_journal_page_last               29367
_journal_paper_doi               10.1039/d4ra01671h
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '(C27 H36 N12 Pt3 S2) 2(F6 P) 0.5[C7 H8]'
_chemical_formula_sum            'C30.5 H40 F12 N12 P2 Pt3 S2'
_chemical_formula_weight         1514.04
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.891(4)
_cell_angle_beta                 93.302(3)
_cell_angle_gamma                90.379(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2266(3)
_cell_length_b                   13.0170(8)
_cell_length_c                   16.8232(11)
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     2202.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30075
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    9.765
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.596
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_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+6.3738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9683
_reflns_number_total             9933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01671h2.cif
_cod_data_source_block           3-Pt3-C1C1C2-PF6-tol-SQ
_cod_original_formula_sum        'C30.50 H40 F12 N12 P2 Pt3 S2'
_cod_database_code               7249441
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              28670
_shelx_fab_checksum              15517