Synthesis of Cationic Rhenium(VII) Oxo Imido Complexes and Their Tunability Towards Oxygen Atom Transfer
Elon A. Ison; Jeanette E. Cessarich; Nicholas E. Travia; Phillip E. Fanwick; Mahdi M. Abu-Omar; Journal of the American Chemical Society 129 (2007) 1167–1178; doi:10.1021/ja065551p

data_4109043
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Synthesis of Cationic Rhenium(VII) Oxo Imido Complexes and Their
 Tunability Towards Oxygen Atom Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1167
_journal_page_last               1178
_journal_paper_doi               10.1021/ja065551p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C29 H31 N3 O3 Re1,C24 B1 F20'
_chemical_formula_sum            'C53 H31 B F20 N3 O3 Re'
_chemical_formula_weight         1334.84
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             20-02-06
_audit_creation_method           SHELXL_and_local_programs
_audit_update_record             ' ?'
_cell_angle_alpha                106.938(3)
_cell_angle_beta                 103.032(3)
_cell_angle_gamma                90.219(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3585(8)
_cell_length_b                   13.2595(5)
_cell_length_c                   16.1042(11)
_cell_measurement_reflns_used    29085
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2452.6(3)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9856
_diffrn_measured_fraction_theta_max 0.9856
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29085
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.10
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                7982
_reflns_number_total             11059
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja065551psi20060801_085046.cif
_cod_data_source_block           EAI15
_cod_original_cell_volume        2452.6(2)
_cod_original_formula_sum        'C53 H31 B1 F20 N3 O3 Re1'
_cod_database_code               4109043