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_4110410
_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         'C67 H102 N4 O Pt2, 2(C20 H2 B F18 O)'
_chemical_formula_sum            'C107 H106 B2 F36 N4 O3 Pt2'
_chemical_formula_weight         2591.76
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 73.3540(10)
_cell_angle_gamma                88.6650(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3114(3)
_cell_length_b                   15.4916(4)
_cell_length_c                   16.6024(4)
_cell_measurement_reflns_used    24396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.86
_cell_measurement_theta_min      2.42
_cell_volume                     2698.14(12)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        40.43
_diffrn_reflns_theta_max         40.43
_diffrn_reflns_theta_min         1.74
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_exptl_absorpt_correction_T_max  1.000000
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_exptl_absorpt_correction_type   SADABS
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.748
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0592
_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          0.1068
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                19566
_reflns_number_total             29995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056387tsi20050916_013205.cif
_cod_data_source_block           jso28
_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               4110410