Synthesis of Oxorhenium(V) Complexes with Diamido Amine Ancillary Ligands and Their Role in Oxygen Atom Transfer Catalysis
Yuee Feng; Joel Aponte; Paul J. Houseworth; Paul D. Boyle; Elon A. Ison; Inorganic Chemistry 48 (2009) 11058–11066; doi:10.1021/ic901434u

data_4303693
_publ_section_title
;
Synthesis of Oxorhenium(V) Complexes with Diamido Amine Ancillary Ligands
and Their Role in Oxygen Atom Transfer Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11058
_journal_page_last               11066
_journal_paper_doi               10.1021/ic901434u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C17 H14 F10 I0.0784 N3 O3.6864 Re0.9216'
_chemical_formula_weight         690.90
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.8155(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5189(5)
_cell_length_b                   7.4115(2)
_cell_length_c                   12.6984(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      2.91
_cell_volume                     2028.73(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.955
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37559
_diffrn_reflns_theta_full        33.85
_diffrn_reflns_theta_max         35.27
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  0.8931
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1319.8
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                6768
_reflns_number_total             7723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901434u_si_001_3.cif
_cod_data_source_block           x09120
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4303693