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_4106668
_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            'C27 H38 Cl2 N3 O3 Re'
_chemical_formula_weight         709.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1660(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.6650(11)
_cell_length_b                   12.6900(5)
_cell_length_c                   15.0480(5)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.28
_cell_measurement_theta_min      2.62
_cell_volume                     5632.0(4)
_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 0.900
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            186016
_diffrn_reflns_theta_full        40.07
_diffrn_reflns_theta_max         43.94
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.3782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.472
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         19760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0282P)^2^+5.5037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                13781
_reflns_number_total             19760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205477w_si_001_1.cif
_cod_data_source_block           x10114
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106668