Triphenylbenzylphosphonium trichloro(propiononitrile)platinate(II)
Luzyanin, Konstantin V.; Haukka, Matti; Izotova, Yulia A.; Pombeiro, Armando J.L.; Kukushkin, Vadim Yu.; Acta Crystallographica Section E 62 (2006) m1843–m1844; doi:10.1107/S1600536806026456

data_2210005
_publ_section_title
;
 Triphenylbenzylphosphonium trichloro(propiononitrile)platinate(II)
;
_journal_coeditor_code           SG2047
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1843
_journal_page_last               m1844
_journal_paper_doi               10.1107/S1600536806026456
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C25 H22 P) [Pt Cl3 (C3 H5 N)]'
_chemical_formula_moiety         'C25 H22 P +, C3 H5 Cl3 N Pt -'
_chemical_formula_sum            'C28 H27 Cl3 N P Pt'
_chemical_formula_weight         709.92
_chemical_name_systematic
;
Triphenylbenzylphosphonium trichloro(propiononitrile)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7290(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0016(2)
_cell_length_b                   9.0130(2)
_cell_length_c                   30.2234(6)
_cell_measurement_reflns_used    11125
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2723.23(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            43536
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_correction_T_min  0.4173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0228P)^2^+2.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4944
_reflns_number_total             6249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210005
_cod_database_fobs_code          2210005