A dinuclear complex of cobalt(II) with 2,2'-(1,4-butanediyl)dibenzimidazole
Jin Yang; Jian-Fang Ma; Ying-Ying Liu; Acta Crystallographica Section C 61 (2005) m101–m103; doi:10.1107/S0108270105000478

data_2014660
_publ_section_title
;
 A dinuclear complex of cobalt(II) with
 2,2'-(1,4-butanediyl)dibenzimidazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m101
_journal_page_last               m103
_journal_paper_doi               10.1107/S0108270105000478
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co2 (N O3)2 (C18 H18 N4)3] (N O3)2, 2C2 H6 O'
_chemical_formula_moiety         'C54 H54 Co2 N14 O6 2+, 2N O3 -, 2C2 H6 O'
_chemical_formula_sum            'C58 H66 Co2 N16 O14'
_chemical_formula_weight         1329.13
_chemical_name_systematic
;[\m-2,2'-(1,4-butanediyl)bis(1H-benzimidazole)-\k^2^N^3^:N^3'^]bis{[2,2'-
(1,4-butanediyl)bis(1H-benzimidazole)-\k^2^N^3^,N^3'^](nitrato-\kO)cobalt(II)}
dinitrate
 ethanol disolvate
;
_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                90.16(3)
_cell_angle_beta                 96.76(3)
_cell_angle_gamma                103.85(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7260(17)
_cell_length_b                   11.295(2)
_cell_length_c                   16.284(3)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     1546.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) in WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13292
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.233
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                4638
_reflns_number_total             6778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1805.cif
_cod_data_source_block           I
_cod_original_cell_volume        1546.6(5)
_cod_database_code               2014660