Mechanism for the Activation of Carbon Monoxide via Oxorhenium Complexes
Jessica L. Smeltz; Paul D. Boyle; Elon A. Ison; Journal of the American Chemical Society 133 (2011) 13288–13291; doi:10.1021/ja205477w

data_4106672
_publ_section_title
;
 Mechanism for the Activation of Carbon Monoxide via Oxorhenium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13288
_journal_page_last               13291
_journal_paper_doi               10.1021/ja205477w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C28 H43 Cl N3 O2 Re'
_chemical_formula_weight         675.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.860(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0653(8)
_cell_length_b                   15.0897(7)
_cell_length_c                   23.9720(11)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.37
_cell_measurement_theta_min      2.55
_cell_volume                     5769.7(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            399687
_diffrn_reflns_theta_full        37.11
_diffrn_reflns_theta_max         40.18
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  0.5723
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         32663
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+19.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                20163
_reflns_number_total             32663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205477w_si_001_5.cif
_cod_data_source_block           x11004
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106672