Electrostatic <i>vs.</i> electronic interactions within oxidized multinuclear Pt(bipyridine)(dithiolene) complexes.
Youssef, Khalil; Vacher, Antoine; Khrueawatthanawet, Thanaphon; Roisnel, Thierry; Barrière, Frédéric; Lorcy, Dominique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19388–19402; doi:10.1039/d4dt02514h

data_7717390
_publ_section_title
;
 Electrostatic <i>vs.</i> electronic interactions within oxidized
 multinuclear Pt(bipyridine)(dithiolene) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19388
_journal_page_last               19402
_journal_paper_doi               10.1039/d4dt02514h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H6 O2 S4'
_chemical_formula_sum            'C12 H6 O2 S4'
_chemical_formula_weight         310.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.252(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   24.267(4)
_cell_length_c                   5.9919(9)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5113
_cell_measurement_theta_min      3.3577
_cell_measurement_wavelength     0.710730
_cell_volume                     577.88(16)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.1163816
_diffrn_orient_matrix_UB_12      -0.0004859
_diffrn_orient_matrix_UB_13      0.1475536
_diffrn_orient_matrix_UB_21      0.0109672
_diffrn_orient_matrix_UB_22      -0.0411626
_diffrn_orient_matrix_UB_23      0.0016092
_diffrn_orient_matrix_UB_31      0.2227281
_diffrn_orient_matrix_UB_32      0.0017729
_diffrn_orient_matrix_UB_33      0.0778010
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5374
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.358
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1282
_reflns_number_total             1338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02514h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7717390--7717392.cif.'
_cod_original_cell_volume        577.88(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7717390
_shelx_res_checksum              92442
_shelx_hkl_checksum              98990