Oxygen Atom Transfer and Intramolecular Nitrene Transfer in a Rhenium β-Diketiminate Complex.
Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John; Inorganic chemistry 55 (2016) 11993–12000; doi:10.1021/acs.inorgchem.6b02122

data_4349231
_publ_section_title
;
 Oxygen Atom Transfer and Intramolecular Nitrene Transfer in a Rhenium
 \b-Diketiminate Complex.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11993
_journal_page_last               12000
_journal_paper_doi               10.1021/acs.inorgchem.6b02122
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C38 H63 Cl2 N2 O P Re'
_chemical_formula_weight         851.97
_chemical_name_common            OReCl2(BDI)(PEt3)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.440(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8643(7)
_cell_length_b                   22.9718(19)
_cell_length_c                   17.4389(14)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.48
_cell_volume                     3944.5(5)
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_collection       'Bruker APEX2 v. 2014.11'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
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_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         1.468
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+12.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
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_reflns_number_gt                5773
_reflns_number_total             7263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02122_si_002.cif
_cod_data_source_block           1PEt3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349231
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              62731
_shelx_hkl_checksum              4342