Binuclear Complexes of Co(III) Containing Extended Conjugated Bis(Catecholate) Ligands
Yusaku Suenaga; Cortlandt G. Pierpont; Inorganic Chemistry 44 (2005) 6183–6191; doi:10.1021/ic050250m

data_4309477
_publ_contact_author_address
;
Department of Chemistry,
Kinki University, Kowakae, Higashi-Osaka, 
Osaka 577-8502, Japan 
Email: suenagay@chem.kindai.ac.jp
;
_publ_contact_author_name        'Dr. Yusaku Suenaga'
_publ_section_title
;
Binuclear Complexes of Co(III) Containing Extended Conjugated
Bis(Catecholate) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6183
_journal_page_last               6191
_journal_paper_doi               10.1021/ic050250m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C27 H20 B2 Co F8 N5 O2'
_chemical_formula_weight         679.03
_chemical_name_systematic
; 
 [Co(bpy)2(BACat)](BF4) 
;
_space_group_IT_number           2
_symmetry_cell_setting           general
_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                62.8200(10)
_cell_angle_beta                 87.714(2)
_cell_angle_gamma                79.962(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8083(7)
_cell_length_b                   16.3268(11)
_cell_length_c                   16.3863(11)
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      7.8
_cell_volume                     2530.3(3)
_computing_data_collection       XSCANS
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      139(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens/Bruker SMART CCD'
_diffrn_measurement_method       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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.2843
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26150
_diffrn_reflns_theta_full        31.57
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   Sadabs
_exptl_absorpt_process_details   routine
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.546
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.217
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       NA
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         16525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.2639
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2505
_reflns_number_gt                5691
_reflns_number_total             16525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050250msi20050720_102624_1.cif
_cod_data_source_block           cobis
_cod_database_code               4309477