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_4312008
_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 H22 Br N6 O3.5 Pt'
_chemical_formula_weight         533.32
_chemical_name_common            '[Pt(C~8~H~15~N~6~]Br^.^3.5H~2~O'
_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           SHELXL-97
_cell_angle_alpha                79.086(6)
_cell_angle_beta                 84.987(7)
_cell_angle_gamma                75.038(5)
_cell_formula_units_Z            4
_cell_length_a                   6.6625(13)
_cell_length_b                   12.215(3)
_cell_length_c                   21.932(5)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.3
_cell_volume                     1691.8(7)
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  0.4823
_exptl_absorpt_correction_T_min  0.1756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.680
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6843
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+17.5481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5755
_reflns_number_total             6843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049226jsi20040920_110301_5.cif
_cod_data_source_block           jrs03-2
_cod_original_cell_volume        1691.9(6)
_cod_original_formula_sum        'C8 H22 Br N6 O3.50 Pt'
_cod_database_code               4312008