Tuning the Electrochemistry of Re26+ Species with Divergent Bicyclic Guanidinate Ligands and by Modification of Axial π Interactions
Gina M. Chiarella; F. Albert Cotton; Carlos A. Murillo; Mark D. Young; Inorganic Chemistry 50 (2011) 1258–1264; doi:10.1021/ic101890p

data_4324427
_publ_section_title
;
 Tuning the Electrochemistry of Re26+ Species with Divergent Bicyclic
 Guanidinate Ligands and by Modification of Axial \p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1258
_journal_page_last               1264
_journal_paper_doi               10.1021/ic101890p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H32 F6 N12 O6 Re2 S2 '
_chemical_formula_sum            'C22 H32 F6 N12 O6 Re2 S2'
_chemical_formula_weight         1111.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 119.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.637(4)
_cell_length_b                   15.902(7)
_cell_length_c                   14.255(5)
_cell_measurement_reflns_used    7994
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.56
_cell_volume                     1704.0(13)
_computing_cell_refinement       'APEX-II(BRUKER-NONIUS, 2008)'
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2008)'
_computing_data_reduction        'APEX-II (BRUKER-NONIUS, 2008'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Bruker 2000)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega 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  0.1641
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13822
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.309
_exptl_absorpt_correction_T_max  0.3090
_exptl_absorpt_correction_T_min  0.1965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         5.619
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.788
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+4.9988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                2838
_reflns_number_total             3199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101890p_si_001_4.cif
_cod_data_source_block           Re2(tbo)4(SO3CF3)2
_cod_original_cell_volume        1704.0(12)
_cod_database_code               4324427