Observation of Redox-Induced Electron Transfer and Spin Crossover for Dinuclear Cobalt and Iron Complexes with the 2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate Bridging Ligand
Kil Sik Min; Antonio G. DiPasquale; Arnold L. Rheingold; Henry S. White; Joel S. Miller; Journal of the American Chemical Society 131 (2009) 6229–6236; doi:10.1021/ja900909u

data_4104310
_publ_section_title
;
 Observation of Redox-Induced Electron Transfer and Spin Crossover for
 Dinuclear Cobalt and Iron Complexes with the
 2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinonate Bridging Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6229
_journal_page_last               6236
_journal_paper_doi               10.1021/ja900909u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C50 H54 Co2 N8 O4, C H4 O, 2(B F4)'
_chemical_formula_sum            'C51 H58 B2 Co2 F8 N8 O5'
_chemical_formula_weight         1154.53
_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                 108.4070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3079(12)
_cell_length_b                   17.8336(14)
_cell_length_c                   20.3259(16)
_cell_measurement_reflns_used    7597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.42
_cell_volume                     5265.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8145
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         12252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0585P)^2^+6.7555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                10405
_reflns_number_total             12252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900909u_si_001.cif
_cod_data_source_block           jsm127
_cod_database_code               4104310