Bis(μ-pyridine-2-thiolato)-κ^4^<i>S</i>:<i>N</i>;<i>N</i>:<i>S</i>-bis[(pyridine-2-thiolato-κ<i>S</i>)(2-pyridylphenyl-κ^2^<i>N</i>,<i>C</i>^2^)platinum(III)](<i>Pt{—</i>Pt}): the non-solvated and acetonitrile-solvated forms
Koshiyama, Tamami; Kato, Masako; Acta Crystallographica Section C 61 (2005) m173–m176; doi:10.1107/S0108270105004968

data_2014862
_publ_section_title
;Bis(\m-pyridine-2-thiolato)-\k^4^<i>S</i>:<i>N</i>;<i>N</i>:<i>S</i>-bis[(pyridine-2-thiolato-\k<i>S</i>)(2-pyridylphenyl-\k^2^<i>N</i>,<i>C</i>^2^)platinum(III)](<i>Pt{---</i>Pt}):
 the non-solvated and acetonitrile-solvated forms
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m173
_journal_page_last               m176
_journal_paper_doi               10.1107/S0108270105004968
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt2 (C11 H8 N)2 (C5 H4 N S)4] , C2 H3 N1'
_chemical_formula_moiety         'C42 H32 N6 Pt2 S4 , C2 H3 N1'
_chemical_formula_sum            'C44 H35 N7 Pt2 S4'
_chemical_formula_weight         1180.23
_chemical_name_systematic
;
Bis(\m-pyridine-2-thiolato)-\k^4^S:N;N:S-bis[(pyridine-2-thiolato-
\kS)(2-pyridylphenyl-\k^2^N,C^2^)platinum(III)](Pt---Pt) acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.199(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3900(10)
_cell_length_b                   15.5766(9)
_cell_length_c                   17.534(2)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     3945.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9754
_diffrn_measured_fraction_theta_max 0.9754
_diffrn_measurement_device_type  'Rigaku MercuryCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15006
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    7.311
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.15
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4432
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0329P)^2^+33.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3887
_reflns_number_total             4432
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1216.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3945.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C44 H35 N7 Pt2 S4 '
_cod_database_code               2014862