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_7249440
_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         '(C29 H40 N12 Pt3 S2) 2(F6 P) 1.50[C H4 O]'
_chemical_formula_sum            'C30.5 H46 F12 N12 O1.5 P2 Pt3 S2'
_chemical_formula_weight         1544.12
_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
_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                77.649(18)
_cell_angle_beta                 66.585(13)
_cell_angle_gamma                77.483(17)
_cell_formula_units_Z            2
_cell_length_a                   12.4809(2)
_cell_length_b                   14.6151(5)
_cell_length_c                   15.70520(10)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.00
_cell_volume                     2540.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
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_computing_structure_solution    'SHELXS (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 0.984
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32367
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    8.469
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       prism
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.041
_refine_diff_density_max         3.058
_refine_diff_density_min         -3.280
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0388P)^2^+7.5237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10118
_reflns_number_total             11397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01671h2.cif
_cod_data_source_block           4-Pt-C1C1C3-PF6-SQ
_cod_original_cell_volume        2540.2(3)
_cod_original_formula_sum        'C30.50 H46 F12 N12 O1.50 P2 Pt3 S2'
_cod_database_code               7249440
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              92450
_shelx_fab_checksum              37917