Crystal structure of 1,1′-(1,4-phenylenebis(methylene))bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S,S) platinum(II), C26H18N6PtS4
Yan, Wei-Hong; Zeng, Xian-Cai; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1367–1369; doi:10.1515/ncrs-2021-0345

data_8104609
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-(1,4-phenylenebis(methylene))bis(pyridin-1-ium)
 bis(1,2-dicyanoethene-1,2-dithiolato-\k2 S,S) platinum(II), C26H18N6PtS4
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1515/ncrs-2021-0345
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C8 N4 Pt S4, C18 H18 N2'
_chemical_formula_sum            'C26 H18 N6 Pt S4'
_chemical_formula_weight         737.815
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_cell_angle_alpha                70.473(1)
_cell_angle_beta                 80.770(1)
_cell_angle_gamma                83.340(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2661(5)
_cell_length_b                   9.1519(6)
_cell_length_c                   9.4673(6)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.50
_cell_volume                     664.77(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9852
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4773
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9852
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    5.618
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             357.371
_refine_diff_density_max         2.4117
_refine_diff_density_min         -2.2531
_refine_diff_density_rms         0.2038
_refine_ls_d_res_high            0.7503
_refine_ls_d_res_low             8.8471
_refine_ls_goodness_of_fit_ref   0.8995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8995
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3048
_reflns_number_total             3258
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_j_ncrs-2021-0345_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104609
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C6(H6), C13(H13), C10(H10), C11(H11), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'