A Dinuclear Cobalt Complex Featuring Unprecedented Anodic and Cathodic Redox Switches for Single-Molecule Magnet Activity
Skye Fortier; Jennifer J. Le Roy; Chun-Hsing Chen; Veacheslav Vieru; Muralee Murugesu; Liviu F. Chibotaru; Daniel J. Mindiola; Kenneth G. Caulton; Journal of the American Chemical Society 135 (2013) 14670–14678; doi:10.1021/ja405284t

data_4120875
_publ_section_title
;
 A Dinuclear Cobalt Complex Featuring Unprecedented Anodic and Cathodic
 Redox Switches for Single-Molecule Magnet Activity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14670
_journal_page_last               14678
_journal_paper_doi               10.1021/ja405284t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C87 H101 B Co2 F24 N6 O2 Si4'
_chemical_formula_weight         1959.77
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.074(2)
_cell_angle_beta                 89.669(2)
_cell_angle_gamma                66.679(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0667(5)
_cell_length_b                   15.2398(5)
_cell_length_c                   23.1361(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4734.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91859
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         27745
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+4.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                19809
_reflns_number_total             27745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405284t_si_003.cif
_cod_data_source_block           12080
_cod_database_code               4120875