Effects of Pt...Pt Bonding, Anions, Solvate Molecules, and Hydrogen Bonding on the Self-Association of Chugaev's Cation, a Platinum Complex with a Chelating Carbene Ligand
Jay R. Stork; Marilyn M. Olmstead; Alan L. Balch; Inorganic Chemistry 43 (2004) 7508–7515; doi:10.1021/ic049226j

data_4312005
_publ_section_title
;
 Effects of Pt...Pt Bonding, Anions, Solvate Molecules, and Hydrogen
 Bonding on the Self-Association of Chugaev's Cation, a Platinum Complex
 with a Chelating Carbene Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7508
_journal_page_last               7515
_journal_paper_doi               10.1021/ic049226j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8.98 H16.95 Cl1.95 F6 N6 P Pt'
_chemical_formula_weight         618.12
_chemical_name_common            'Chugaev's PF6 salt dichloromethane solvate'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.446(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.681(3)
_cell_length_b                   19.021(6)
_cell_length_c                   20.620(7)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.25
_cell_volume                     4189(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55436
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.080
_exptl_absorpt_correction_T_max  0.3317
_exptl_absorpt_correction_T_min  0.2509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.353
_refine_diff_density_min         -3.921
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.677
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+211.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                7041
_reflns_number_total             7632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049226jsi20040920_110301_2.cif
_cod_data_source_block           jrs64
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4312005