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_4312006
_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 H23 Cl N6 O4 Pt'
_chemical_formula_weight         497.86
_chemical_name_common            '[Pt(C~8~H~15~N~6~)]Cl^.^4H~2~O'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.115(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6678(10)
_cell_length_b                   19.959(3)
_cell_length_c                   12.5422(18)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.6
_cell_volume                     1666.7(4)
_computing_cell_refinement       'SMART 5.054 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21980
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.600
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_correction_T_min  0.0921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                4878
_reflns_number_total             5157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049226jsi20040920_110301_3.cif
_cod_data_source_block           jrs052
_cod_original_cell_volume        1666.6(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4312006