Reductive Coupling of Carbon Monoxide in a Rhenium Carbonyl Complex with Pendant Lewis Acids
Alexander J. M. Miller; Jay A. Labinger; John E. Bercaw; Journal of the American Chemical Society 130 (2008) 11874–11875; doi:10.1021/ja805108z

data_4108315
_publ_section_title
;
 Reductive Coupling of Carbon Monoxide in a Rhenium Carbonyl Complex with
 Pendant Lewis Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11874
_journal_page_last               11875
_journal_paper_doi               10.1021/ja805108z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C48 H56 B2 O4 P2 Re, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C50 H60 B3 Cl4 F4 O4 P2 Re'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                71.725(4)
_cell_angle_beta                 70.883(4)
_cell_angle_gamma                89.203(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5643(10)
_cell_length_b                   14.4026(10)
_cell_length_c                   14.6998(11)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.72
_cell_measurement_theta_min      2.56
_cell_volume                     2563.9(3)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 38 settings'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_full        41.25
_diffrn_reflns_theta_max         41.25
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.4626
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_exptl_absorpt_process_details   'SADABS, Bruker Madison, WI'
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Plate
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_refine_ls_number_reflns         30749
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_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0515
_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          0.0876
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                18556
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           ajmm22
_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               4108315