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_4110353
_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         'C22 H20 N4 O8 Pt2 S2'
_chemical_formula_sum            'C22 H20 N4 O8 Pt2 S2'
_chemical_formula_weight         922.72
_chemical_name_common            trans-Pt2-complex
_chemical_name_systematic
;
trans-Pt2-complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 94.767(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.169(3)
_cell_length_b                   13.873(5)
_cell_length_c                   10.637(4)
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.4
_cell_volume                     1201.3(8)
_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      295(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      NFRAMES=606,606,50,1206,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0669815
_diffrn_orient_matrix_UB_12      0.0182255
_diffrn_orient_matrix_UB_13      0.0708921
_diffrn_orient_matrix_UB_21      -0.0534653
_diffrn_orient_matrix_UB_22      -0.0648227
_diffrn_orient_matrix_UB_23      -0.0046527
_diffrn_orient_matrix_UB_31      0.0880105
_diffrn_orient_matrix_UB_32      -0.0257285
_diffrn_orient_matrix_UB_33      0.0620692
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11780
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.42
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.17
_exptl_absorpt_coefficient_mu    11.866
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_method    not_measure
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_id                'Vedern AV050924 Pt2-complex new crystals'
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.952
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+7.73P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2399
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0575171si20051103_033709.cif
_cod_data_source_block           1274
_cod_original_cell_volume        1201.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110353
_diffrn_measurement_total_frames-ccd 2518
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 8
_diffrn_measurement_total_time-ccd 10.6
_diffrn_measurement_frame_size-ccd 512