A new family of thiolate-bridged bimetallic complexes featuring a benzimidazole moiety: synthesis, structure and redox reactivity.
Di, Kai; Yang, Dawei; Su, Linan; Du, Ronghuan; Dong, Shengbin; Wang, Baomin; Qu, Jingping; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18754–18761; doi:10.1039/d4dt02484b

data_7717395
_publ_section_title
;
 A new family of thiolate-bridged bimetallic complexes featuring a
 benzimidazole moiety: synthesis, structure and redox reactivity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18754
_journal_page_last               18761
_journal_paper_doi               10.1039/d4dt02484b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H44 N4 Ru2 S2, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C37 H46 Cl2 F12 N4 P2 Ru2 S2'
_chemical_formula_weight         1173.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7973(18)
_cell_length_b                   16.870(2)
_cell_length_c                   20.971(3)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      50.927
_cell_measurement_theta_min      4.450
_cell_volume                     4527.4(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.864
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0156P)^2^+33.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6208
_reflns_number_total             7928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02484b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7717393--7717397.cif.'
_cod_database_code               7717395
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.47(8)
 0.53(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C12 \\sim C3 \\sim C8 \\sim C13 \\sim C2 \\sim C30 \\sim C31 \\sim C6 \\sim C24
\\sim C10 \\sim C29 \\sim C14 \\sim C33 \\sim C9 \\sim C25 \\sim C18 \\sim C4
\\sim C26 \\sim C1 \\sim C35 \\sim C15 \\sim C20 \\sim C32 \\sim C36 \\sim C11
\\sim C23 \\sim C17 \\sim C21 \\sim C28 \\sim C22 \\sim C27 \\sim C7 \\sim C34
\\sim C16 \\sim C5 \\sim C19 \\sim C37: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C21(H21A,H21B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C33(H33), C25(H25), C26(H26), C35(H35), C36(H36), C28(H28),
 C27(H27), C34(H34)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C),
  C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              84337
_olex2_submission_special_instructions 'No special instructions were received'