Mechanisms of C-C and C-H Alkane Reductive Eliminations from Octahedral Pt(IV): Reaction via Five-Coordinate Intermediates or Direct Elimination?
Dawn M. Crumpton-Bregel; Karen I. Goldberg; Journal of the American Chemical Society 125 (2003) 9442–9456; doi:10.1021/ja029140u

data_4113997
_publ_contact_author
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      Goldberg, Karen I. 
    Department of Chemistry, BOX 351700
    University of Washington
    Seattle, WA 98195
    USA
;
_publ_contact_author_email       goldberg@chem.washington.edu
_publ_section_title
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 Mechanisms of C-C and C-H Alkane Reductive Eliminations from Octahedral
 Pt(IV): Reaction via Five-Coordinate Intermediates or Direct Elimination?
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9442
_journal_page_last               9456
_journal_paper_doi               10.1021/ja029140u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C29 H34 P2 Pt'
_chemical_formula_sum            'C29 H34 P2 Pt'
_chemical_formula_weight         639.59
_chemical_name_common            (dppbz)PtMe3H
_chemical_name_systematic
; 
(dppbz)PtMe3H
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0455(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.05560(10)
_cell_length_b                   17.0058(3)
_cell_length_c                   16.1268(3)
_cell_measurement_reflns_used    1077
_cell_measurement_temperature    161(2)
_cell_volume                     2636.60(7)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108784
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  0.6693
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.932
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.120
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+6.9896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                6003
_reflns_number_total             7550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029140usi20021029_062411_3.cif
_cod_data_source_block           (dppbz)PtMe3H
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+6.9896P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0316P)^2^+6.9896P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4113997