<i>trans</i>-Tetrachloridobis(diphenylacetonitrile)platinum(IV)
Bokach, Nadezhda A.; Kukushkin, Vadim Yu.; Haukka, Matti; Acta Crystallographica Section E 65 (2009) m636–; doi:10.1107/S1600536809016535

data_2222119
_publ_section_title
;
 <i>trans</i>-Tetrachloridobis(diphenylacetonitrile)platinum(IV)
;
_journal_coeditor_code           PV2142
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m636
_journal_paper_doi               10.1107/S1600536809016535
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pt Cl4 (C14 H11 N)2]'
_chemical_formula_moiety         'C28 H22 Cl4 N2 Pt'
_chemical_formula_sum            'C28 H22 Cl4 N2 Pt'
_chemical_formula_weight         723.37
_chemical_name_systematic
;
<i>trans</i>-Tetrachloridobis(diphenylacetonitrile)platinum(IV)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.236(3)
_cell_angle_beta                 101.601(4)
_cell_angle_gamma                98.565(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7980(3)
_cell_length_b                   10.8650(6)
_cell_length_c                   11.2200(7)
_cell_measurement_reflns_used    30861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     682.91(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft,  2008)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13055
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.2551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.191
_refine_diff_density_min         -2.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.3244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                3076
_reflns_number_total             3096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2142.cif
_cod_data_source_block           I
_cod_database_code               2222119
_cod_database_fobs_code          2222119