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_4086016
_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            'C25 H18 F10 N3 O2 Re'
_chemical_formula_weight         768.62
_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                 96.911(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.113(3)
_cell_length_b                   13.613(3)
_cell_length_c                   24.250(9)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      2.53
_cell_volume                     2658.8(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 0.996
_diffrn_measured_fraction_theta_max 0.961
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            113820
_diffrn_reflns_theta_full        36.53
_diffrn_reflns_theta_max         38.15
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.670
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
Acta Cryst. (1990), A46, 194 as the 'BYPASS procedure' P. v.d. Sluis & A.L. Spek
;
_refine_diff_density_max         2.878
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         14049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                9635
_reflns_number_total             14049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00177_si_003.cif
_cod_data_source_block           x12144
_cod_depositor_comments
'Adding full bibliography for 4086014--4086016.cif.'
_cod_original_cell_volume        2658.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4086016