Synthesis and Reactivity of Oxorhenium(V) Methyl, Benzyl, and Phenyl Complexes with CO: Implications for a Unique Mechanism for Migratory Insertion
Robbins, Leanna K.; Lilly, Cassandra P.; Smeltz, Jessica L.; Boyle, Paul D.; Ison, Elon A.; Organometallics 34 (2015) 3152–; doi:10.1021/acs.organomet.5b00177

data_4086014
_publ_section_title
;
 Synthesis and Reactivity of Oxorhenium(V) Methyl, Benzyl, and Phenyl
 Complexes with CO: Implications for a Unique Mechanism for Migratory
 Insertion
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3152
_journal_paper_doi               10.1021/acs.organomet.5b00177
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C23 H16 F10 N3 O Re'
_chemical_formula_weight         726.59
_chemical_name_systematic
; 
 ? 
;
_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                 118.183(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.168(6)
_cell_length_b                   8.074(2)
_cell_length_c                   20.767(8)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.23
_cell_volume                     2389.5(15)
_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    XS
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.923
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78071
_diffrn_reflns_theta_full        34.59
_diffrn_reflns_theta_max         36.05
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.6909
_exptl_absorpt_correction_T_min  0.2626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         7.085
_refine_diff_density_min         -6.255
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         10478
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.6477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7692
_reflns_number_total             10478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00177_si_003.cif
_cod_data_source_block           x12080
_cod_depositor_comments
'Adding full bibliography for 4086014--4086016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4086014