Structures of [PhCNSSN]~2~[Pt(mnt)~2~] and [(<i>p</i>-ClC~6~H~4~CNSSN)~2~Cl][Pt(mnt)~2~] (mnt = maleonitriledithiolato ligand)
Clegg, William; Birkby, Sara L.; Banister, Arthur J.; Rawson, Jeremy M.; Wait, Simon, T.; Rizkallah, Pierre; Harding, Marjorie M.; Blake, Alexander J.; Acta Crystallographica Section C 50 (1994) 28–33; doi:10.1107/S0108270193006651

data_2009400
_publ_section_title
;
 Structures of [PhCNSSN]~2~[Pt(mnt)~2~] and
 [(<i>p</i>-ClC~6~H~4~CNSSN)~2~Cl][Pt(mnt)~2~] (mnt =
 maleonitriledithiolato ligand)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270193006651
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[(p- Cl C6 H4 C N S S N)2 Cl] [Pt (mnt)2 ]'
_chemical_formula_sum            'C22 H8 Cl3 N8 Pt S8'
_chemical_formula_weight         942.28
_chemical_name_systematic
;bis[4-(4-chlorophenyl)-1,2-dithia-3,5-diazolinium]chloride
 bis(maleonitriledithiolato)platinum
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.545(2)
_cell_length_b                   33.147(4)
_cell_length_c                   13.7560(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      17.90
_cell_measurement_theta_min      16.23
_cell_volume                     6137.4(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL92 and local programs'
_computing_structure_refinement  SHELXL92
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8412
_diffrn_reflns_theta_max         55.06
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.326
_exptl_absorpt_correction_T_max  0.067
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   'empirical (SHELXTL/PC)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         7602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(Fo^2^) + ( 0.1264P)^2^ + 8.6971P] where P =
 (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1865
_refine_ls_wR_factor_obs         0.1594
_reflns_number_observed          5703
_reflns_number_total             7622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1046.cif
_cod_data_source_block           plato3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009400