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_2009399
_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         '(C7 H5 N2 S2)2 [Pt (C4 N2 S2 )2 ]'
_chemical_formula_sum            'C22 H10 N8 Pt S8'
_chemical_formula_weight         837.95
_chemical_name_systematic
'4-Phenyl-1,2-dithia-3,5-diazolinium bis(maleonitrliedithiolato)platinum'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.21(3)
_cell_angle_beta                 76.840(11)
_cell_angle_gamma                79.726(9)
_cell_formula_units_Z            1
_cell_length_a                   6.624(2)
_cell_length_b                   10.165(3)
_cell_length_c                   10.549(3)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    295(10)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3.5
_cell_volume                     679.9(3)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmidt & Pflugarth, 1987)'
_computing_data_reduction
'CCP4 ROTAVATA; CCP4 AGROVATA (Smtih & Wonacott, 1979)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL92 and local programs'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(10)
_diffrn_measurement_device       'Enraf-Nonius FAST diffractometer'
_diffrn_measurement_method       '\f rotation of crystal'
_diffrn_radiation_monochromator  'Curved Si(111)'
_diffrn_radiation_source         'Daresbury synchrotron; wiggler station 9.6'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.910(5)
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1367
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.42
_exptl_absorpt_correction_T_max  1.916
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[s^2^(Fo^2^) + ( 0.0370P)^2^ + 0.7694P] where P =
(Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1009
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          1309
_reflns_number_total             1367
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1046.cif
_cod_data_source_block           plato
_cod_original_cell_volume        679.8(3)
_cod_database_code               2009399