The Electronic Nature of Terminal Oxo Ligands in Transition-Metal Complexes: Ambiphilic Reactivity of Oxorhenium Species
Jessica L. Smeltz; Cassandra P. Lilly; Paul D. Boyle; Elon A. Ison; Journal of the American Chemical Society 135 (2013) 9433–9441; doi:10.1021/ja401390v

data_4119971
_publ_section_title
;
 The Electronic Nature of Terminal Oxo Ligands in Transition-Metal
 Complexes: Ambiphilic Reactivity of Oxorhenium Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9433
_journal_page_last               9441
_journal_paper_doi               10.1021/ja401390v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C24 H33 Cl N3 O Re'
_chemical_formula_weight         601.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6522(3)
_cell_length_b                   13.2195(5)
_cell_length_c                   20.8263(8)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    110
_cell_measurement_theta_max      37.15
_cell_measurement_theta_min      2.49
_cell_volume                     2382.07(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 0.985
_diffrn_measured_fraction_theta_max 0.921
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            100607
_diffrn_reflns_theta_full        38.02
_diffrn_reflns_theta_max         39.57
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    5.233
_exptl_absorpt_correction_T_max  0.5868
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.505(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.3694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                12363
_reflns_number_total             13175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja401390v_si_001_8.cif
_cod_data_source_block           x11068
_cod_database_code               4119971