Homogeneous CO Hydrogenation: Dihydrogen Activation Involves a Frustrated Lewis Pair Instead of a Platinum Complex
Alexander J. M. Miller; Jay A. Labinger; John E. Bercaw; Journal of the American Chemical Society 132 (2010) 3301–3303; doi:10.1021/ja100574n

data_4102033
_publ_section_title
;
 Homogeneous CO Hydrogenation: Dihydrogen Activation Involves a Frustrated
 Lewis Pair Instead of a Platinum Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3301
_journal_page_last               3303
_journal_paper_doi               10.1021/ja100574n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C56 H72 B2 O6 P2 Re, B F4'
_chemical_formula_sum            'C56 H72 B3 F4 O6 P2 Re'
_chemical_formula_weight         1197.71
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.554(2)
_cell_angle_beta                 104.359(2)
_cell_angle_gamma                105.481(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7744(4)
_cell_length_b                   10.3565(4)
_cell_length_c                   14.9063(6)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.10
_cell_measurement_theta_min      2.25
_cell_volume                     1398.82(10)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 23 settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            108791
_diffrn_reflns_theta_full        49.35
_diffrn_reflns_theta_max         49.35
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.186
_refine_diff_density_min         -2.302
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.373
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     349
_refine_ls_number_reflns         28016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.373
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0306
_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          0.0591
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                27766
_reflns_number_total             28016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100574n_si_002.cif
_cod_data_source_block           ajmm49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_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               4102033