Kinetics and Mechanism of Methane, Methanol, and Dimethyl Ether C-H Activation with Electrophilic Platinum Complexes
Jonathan S. Owen; Jay A. Labinger; John E. Bercaw; Journal of the American Chemical Society 128 (2006) 2005–2016; doi:10.1021/ja056387t

data_4110409
_publ_section_title
;
 Kinetics and Mechanism of Methane, Methanol, and Dimethyl Ether C-H
 Activation with Electrophilic Platinum Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2005
_journal_page_last               2016
_journal_paper_doi               10.1021/ja056387t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C56 H49 B F20 N2 O Pt, C51 H52 B F15 N2 O Pt'
_chemical_formula_sum            'C107 H101 B2 F35 N4 O2 Pt2'
_chemical_formula_weight         2551.72
_chemical_name_systematic
; 
 ? 
;
_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     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2830(10)
_cell_angle_beta                 88.5610(10)
_cell_angle_gamma                85.4330(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8501(7)
_cell_length_b                   16.7460(9)
_cell_length_c                   25.0841(13)
_cell_measurement_reflns_used    17790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.15
_cell_volume                     5248.5(5)
_computing_cell_refinement       'Bruker SAINT v6.45'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 3 \f settings'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51899
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.147
_refine_diff_density_min         -3.309
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         23420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0531
_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^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                15591
_reflns_number_total             23420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056387tsi20050916_013146.cif
_cod_data_source_block           jso25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4110409