Mechanism of Cobalt Self-Exchange Electron Transfer
Andrew M. Ullman; Daniel G. Nocera; Journal of the American Chemical Society 135 (2013) 15053–15061; doi:10.1021/ja404469y

data_4120911
_publ_section_title
;
 Mechanism of Cobalt Self-Exchange Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15053
_journal_page_last               15061
_journal_paper_doi               10.1021/ja404469y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C123 H147 Co14 F15 N17 O51 S5'
_chemical_formula_sum            'C123 H147 Co14 F15 N17 O51 S5'
_chemical_formula_weight         3949.90
_chemical_name_common            Co7(OH)6(L)6(OTf)3_Co7(OH)6(L)6(OTf)2
_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                91.2930(10)
_cell_angle_beta                 105.8870(10)
_cell_angle_gamma                105.3420(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9838(13)
_cell_length_b                   15.2795(14)
_cell_length_c                   19.4786(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3840.0(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76243
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18701
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0364P)^2^+6.7520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                13597
_reflns_number_total             18701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404469y_si_002.cif
_cod_data_source_block           Compound1_2
_cod_database_code               4120911