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_4108314
_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         'C64 H91 B2 Na O8 P2 Re'
_chemical_formula_sum            'C64 H91 B2 Na O8 P2 Re'
_chemical_formula_weight         1281.12
_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                81.125(2)
_cell_angle_beta                 81.140(2)
_cell_angle_gamma                67.210(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5211(5)
_cell_length_b                   12.3378(5)
_cell_length_c                   23.1407(8)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      2.21
_cell_volume                     2980.1(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 - A. Altomare, et al., J. Appl. Crystallogr. 1993, 26, 343-350.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 28 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            269026
_diffrn_reflns_theta_full        52.54
_diffrn_reflns_theta_max         52.54
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, Madison, WI'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.337
_refine_diff_density_min         -3.097
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.696
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     833
_refine_ls_number_reflns         62112
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.706
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.014
_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          0.0574
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                47581
_reflns_number_total             62112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805108z_si_003.cif
_cod_data_source_block           ajmm29
_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               4108314