Bis(4,4′-bipyridin-1-ium) cis-bis(1,2-dicyano-2-sulfidoethene-1-sulfinato-κ2 S,S′)platinate(2−)
Welton, Claire E.; Reinheimer, Eric W.; Smucker, Bradley W.; IUCrData 10 (2025) x250383–; doi:10.1107/S2414314625003839

data_1574718
_publ_section_title
;
 Bis(4,4&#x2032;-bipyridin-1-ium)
 cis-bis(1,2-dicyano-2-sulfidoethene-1-sulfinato-\k2
 S,S&#x2032;)platinate(2&#x2212;)
;
_journal_coeditor_code           BH4095
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250383
_journal_paper_doi               10.1107/S2414314625003839
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '(C10 H9 N2)2 [Pt (C4 N2 O2 S2)2]'
_chemical_formula_moiety         '2(C10 H9 N2 +), C8 N4 O4 Pt S4 2-'
_chemical_formula_sum            'C28 H18 N8 O4 Pt S4'
_chemical_formula_weight         853.83
_chemical_name_systematic
;Bis(4,4'-bipyridin-1-ium)
<i>cis</i>-bis(1,2-dicyano-2-sulfidoethene-1-sulfinato-\k^2^<i>S</i>,<i>S</i>')platinate(2-)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.782(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5669(8)
_cell_length_b                   10.8981(6)
_cell_length_c                   19.4595(9)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0300
_cell_measurement_theta_min      2.3690
_cell_volume                     3053.0(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Mercury 4.0 (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009) and PublCif (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.482
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.919
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0297P)^2^+5.2814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2503
_reflns_number_total             3124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4095.cif
_cod_data_source_block           I
_cod_database_code               1574718
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.866
_shelx_hkl_checksum              86795
_shelx_res_checksum              2996