Structural Characterization of an Intermediate in Arene C-H Bond Activation and Measurement of the Barrier to C-H Oxidative Addition: A Platinum(II) η2-Benzene Adduct
Stefan Reinartz; Peter S. White; Maurice Brookhart; Joseph L. Templeton; Journal of the American Chemical Society 123 (2001) 12724–12725; doi:10.1021/ja011765p

data_4115852
_publ_section_title
;
 Structural Characterization of an Intermediate in Arene C-H Bond
 Activation and Measurement of the Barrier to C-H Oxidative Addition: A
 Platinum(II) \h2-Benzene Adduct
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12724
_journal_page_last               12725
_journal_paper_doi               10.1021/ja011765p
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'Pt C57 H52 B2 F24 N6 O '
_chemical_formula_sum            'C57 H52 B2 F24 N6 O Pt'
_chemical_formula_weight         1509.73
_chemical_name_systematic        ?
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_angle_gamma                90.0
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_cell_length_c                   25.4511(13)
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_cell_measurement_theta_max      25.00
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
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_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_min         0.00
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_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
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_exptl_crystal_F_000             5979.24
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_refine_ls_extinction_method     Larson
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_refine_ls_hydrogen_treatment    Riding
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_refine_ls_R_factor_obs          0.053
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0003F^2^)'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12181.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Pt C57 H52 B2 F24 N6 O '
_cod_database_code               4115852