Stoichiometric Aerobic PtII-Me Bond Cleavage in Aqueous Solutions to Produce Methanol and a PtII(OH) Complex
Andrei N. Vedernikov; Seth A. Binfield; Peter Y. Zavalij; Julia R. Khusnutdinova; Journal of the American Chemical Society 128 (2006) 82–83; doi:10.1021/ja0575171

data_4110352
_publ_section_title
;
 Stoichiometric Aerobic PtII-Me Bond Cleavage in Aqueous Solutions to
 Produce Methanol and a PtII(OH) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              82
_journal_page_last               83
_journal_paper_doi               10.1021/ja0575171
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C12 H15 N2 O5 Pt S, C12 H14 N2 O5 Pt S, C6 H6, B F4'
_chemical_formula_sum            'C30 H35 B F4 N4 O10 Pt2 S2'
_chemical_formula_weight         1152.73
_chemical_name_common            Pt-complex
_chemical_name_systematic
;
Pt-complex
;
_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 & ZCIF'
_cell_angle_alpha                85.8430(10)
_cell_angle_beta                 69.1780(10)
_cell_angle_gamma                74.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4122(8)
_cell_length_b                   12.6671(9)
_cell_length_c                   14.3522(10)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.2
_cell_volume                     1864.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      NFRAMES=606,606,606,50,383
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0166865
_diffrn_orient_matrix_UB_12      -0.0365619
_diffrn_orient_matrix_UB_13      -0.0646479
_diffrn_orient_matrix_UB_21      0.0293434
_diffrn_orient_matrix_UB_22      -0.0732039
_diffrn_orient_matrix_UB_23      0.0276183
_diffrn_orient_matrix_UB_31      -0.0912153
_diffrn_orient_matrix_UB_32      -0.0069179
_diffrn_orient_matrix_UB_33      0.0248793
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19376
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.89
_diffrn_source_current           5
_diffrn_source_voltage           20
_diffrn_standards_decay_%        0.33
_exptl_absorpt_coefficient_mu    7.686
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_id                'Vedern AV050915'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8454
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.024P)^2^+3.88P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                7537
_reflns_number_total             8454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0575171si20051103_033652.cif
_cod_data_source_block           1266
_cod_database_code               4110352
_diffrn_measurement_total_frames-ccd 2251
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 15
_diffrn_measurement_total_time-ccd 13.8
_diffrn_measurement_frame_size-ccd 512