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_4309478
_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            'C16 H20 N2 O8'
_chemical_formula_weight         368.34
_chemical_name_systematic
; 
 3,3*,4,4*-tetrahydroxy-5,5*-dimethoxybenzaldazine (H4thM) 
;
_space_group_IT_number           2
_symmetry_cell_setting           -1
_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                104.660(3)
_cell_angle_beta                 103.047(4)
_cell_angle_gamma                100.868(5)
_cell_formula_units_Z            1
_cell_length_a                   4.9024(6)
_cell_length_b                   8.7363(12)
_cell_length_c                   10.5235(15)
_cell_measurement_reflns_used    536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      8.5
_cell_volume                     410.09(10)
_computing_data_collection       'Siemens XSCANS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.659
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measurement_device_type  'Bruker/Siemens 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  0.2756
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1810
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       NA
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1123
_reflns_number_total             1805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050250msi20050720_102624_2.cif
_cod_data_source_block           biscat
_cod_database_code               4309478