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_4113995
_publ_contact_author
;
      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
;
 Mechanisms of C-C and C-H Alkane Reductive Eliminations from Octahedral
 Pt(IV): Reaction via Five-Coordinate Intermediates or Direct Elimination?
;
_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         'C30 H36 P2 Pt'
_chemical_formula_sum            'C30 H36 P2 Pt'
_chemical_formula_weight         653.62
_chemical_name_common            (dppe)PtMe4
_chemical_name_systematic
;                                                                               
(dppe)PtMe4                                                      
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   'H atoms riding'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6533(2)
_cell_length_b                   11.7535(2)
_cell_length_c                   15.4973(1)
_cell_measurement_reflns_used    1726
_cell_measurement_temperature    161(2)
_cell_volume                     2669.06(6)
_computing_cell_refinement       'HKL SCALEPACK(Otwinowski, etal.,_1996).'
_computing_data_collection       'KappaCCD (Enraf-Nonius, 1997).'
_computing_data_reduction        'DENZO (Otwinowski, et al.,_1996).'
_computing_molecular_graphics    'maXus (Gilmore, et al 1997).'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al.,1994)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'Enraf-nonius KappaCCD'
_diffrn_measurement_method       '\f rotation'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36929
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    5.393
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   'empirical SORTAV'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       cube
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.058(10)
_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     298
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+7.5138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                4966
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029140usi20021029_062411_1.cif
_cod_data_source_block           (dppe)PtMe4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+7.5138P] 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^)+(0.0577P)^2^+7.5138P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113995