[μ-2,3,5,6-Tetrakis(2-pyridyl)pyrazine]bis[chloroplatinum(II)] bis[trichloro(dimethyl sulfoxide-κ<i>S</i>)platinate(II)]
Sakai, Ken; Kurashima, Mai; Acta Crystallographica Section E 59 (2003) m411–m413; doi:10.1107/S1600536803011541

data_2202671
_publ_section_title
;
 [\m-2,3,5,6-Tetrakis(2-pyridyl)pyrazine]bis[chloroplatinum(II)]
 bis[trichloro(dimethyl sulfoxide-\k<i>S</i>)platinate(II)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m411
_journal_page_last               m413
_journal_paper_doi               10.1107/S1600536803011541
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Pt2 Cl2 (C24 H16 N6)] [Pt Cl3 (C2 H6 O1 S1)]2'
_chemical_formula_moiety         'C24 H16 Cl2 N6 Pt2 2+, 2C2 H6 Cl3 O Pt S 1-'
_chemical_formula_sum            'C28 H28 Cl8 N6 O2 Pt4 S2'
_chemical_formula_weight         1608.64
_chemical_name_systematic
;
[\m-2,3,5,6-Tetrakis(2-pyridyl)pyrazine]bis[chloroplatinum(II)]
bis[trichloro(dimethylsulfoxide-\kS)platinate(II)]
;
_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                94.085(2)
_cell_angle_beta                 105.321(2)
_cell_angle_gamma                100.954(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0868(11)
_cell_length_b                   12.9476(14)
_cell_length_c                   16.5057(19)
_cell_measurement_reflns_used    818
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      2.52
_cell_volume                     2024.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 1999),
KENX and ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Bruker SMART APEX CCD-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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9820
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        'no decay, variation 0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.446
_exptl_absorpt_correction_T_max  0.86810
_exptl_absorpt_correction_T_min  0.51126
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SAINT; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.145
_refine_ls_extinction_coef       not_refined
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0785
_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^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3198
_reflns_number_total             5638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6065.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 

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_database_code               2202671
_cod_database_fobs_code          2202671