Observation of Inductive Effects That Cause a Change in the Rate-Determining Step for the Conversion of Rhenium Azides to Imido Complexes
Nicholas E. Travia; Zhenggang Xu; Jason M. Keith; Elon A. Ison; Phillip E. Fanwick; Michael B. Hall; Mahdi M. Abu-Omar; Inorganic Chemistry 50 (2011) 10505–10514; doi:10.1021/ic2017853

data_4326583
_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
;
 Observation of Inductive Effects That Cause a Change in the
 Rate-Determining Step for the Conversion of Rhenium Azides to Imido
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10505
_journal_page_last               10514
_journal_paper_doi               10.1021/ic2017853
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C25 H23 N3 O6 Re1,F6 P1'
_chemical_formula_sum            'C25 H23 F6 N3 O6 P Re'
_chemical_formula_weight         792.64
_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             26-01-07
_audit_creation_method           'SHELXL and local programs'
_cell_angle_alpha                95.522(3)
_cell_angle_beta                 91.505(4)
_cell_angle_gamma                102.398(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8991(3)
_cell_length_b                   13.1725(9)
_cell_length_c                   15.8952(12)
_cell_measurement_reflns_used    15990
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1402.66(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.8756
_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  0.046
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15990
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0608P)^2^+6.8130P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                5329
_reflns_number_total             6317
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic2017853_si_002.cif
_cod_data_source_block           NT1164
_cod_original_formula_sum        'C25 H23 F6 N3 O6 P1 Re1'
_cod_database_code               4326583