Tetrakis[pyridine-2(1<i>H</i>)-thione-κ<i>S</i>]platinum(II) dichloride
Mizota, Mina; Yokoyama, Yoshimi; Sakai, Ken; Acta Crystallographica Section E 61 (2005) m1433–m1435; doi:10.1107/S1600536805020209

data_2206508
_publ_section_title
;
 Tetrakis[pyridine-2(1<i>H</i>)-thione-\k<i>S</i>]platinum(II)
 dichloride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1433
_journal_page_last               m1435
_journal_paper_doi               10.1107/S1600536805020209
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt (C5 H5 N S)4] Cl2'
_chemical_formula_moiety         'C20 H20 N4 Pt S4 2+ , 2Cl -'
_chemical_formula_sum            'C20 H20 Cl2 N4 Pt S4'
_chemical_formula_weight         710.63
_chemical_name_systematic
;
Tetrakis(2-thiopyridone)platinum(II) dichloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.7090(10)
_cell_angle_beta                 114.1420(10)
_cell_angle_gamma                104.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3372(8)
_cell_length_b                   9.0754(8)
_cell_length_c                   10.1261(9)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.44
_cell_volume                     642.40(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001),  KENX and ORTEP
(Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7352
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        'variation 0.045'
_diffrn_standards_interval_time  330
_diffrn_standards_number         106
_exptl_absorpt_coefficient_mu    6.009
_exptl_absorpt_correction_T_max  0.53474
_exptl_absorpt_correction_T_min  0.16185
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.701
_refine_ls_extinction_expression none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                2629
_reflns_number_total             2632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6541.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206508
_cod_database_fobs_code          2206508