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_4303694
_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            'C23 H33 I N4 O Re'
_chemical_formula_weight         694.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   13.0515(5)
_cell_length_b                   21.5677(9)
_cell_length_c                   8.4982(3)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.58
_cell_volume                     2392.17(16)
_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      173
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius 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     0.71070
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            57962
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  0.6288
_exptl_absorpt_correction_T_min  0.2501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.505
_refine_diff_density_min         -3.587
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0782P)^2^+3.4934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3634
_reflns_number_total             4594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901434u_si_001_4.cif
_cod_data_source_block           x08214
_cod_database_code               4303694