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_4106670
_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            'C20 H14 F10 N3 O3 Re'
_chemical_formula_weight         720.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5547(3)
_cell_length_b                   17.9801(6)
_cell_length_c                   8.1410(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.52
_cell_volume                     1099.70(7)
_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    DIRDIF99
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28195
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    5.640
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                4779
_reflns_number_total             5767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205477w_si_001_3.cif
_cod_data_source_block           x10032
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4106670