Bis[μ-2,2'-(butane-1,4-diyl)di-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis[diacetatocobalt(II)] ethanol disolvate
Ling Ye; Acta Crystallographica Section E 62 (2006) m1882–m1883; doi:10.1107/S160053680602736X

data_2209979
_publ_section_title
;Bis[\m-2,2'-(butane-1,4-diyl)di-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis[diacetatocobalt(II)]
 ethanol disolvate
;
_journal_coeditor_code           RZ2052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1882
_journal_page_last               m1883
_journal_paper_doi               10.1107/S160053680602736X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co2 (C2 H3 O2)4 (C18 H18 N4)2] , 2C2 H6 O'
_chemical_formula_moiety         'C44 H48 Co2 N8 O8 , 2C2 H6 O'
_chemical_formula_sum            'C48 H60 Co2 N8 O10'
_chemical_formula_weight         1026.90
_chemical_name_systematic
;
bis[\m-2,2'-(butane-1,4-diyl)-1H-benzimidazole-
\k^2^N^3^:N^3'^]bis[diacetatocobalt(II)] 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           SHELXL97
_cell_angle_alpha                73.74(3)
_cell_angle_beta                 88.11(3)
_cell_angle_gamma                75.17(3)
_cell_formula_units_Z            2
_cell_length_a                   12.723(3)
_cell_length_b                   14.082(3)
_cell_length_c                   15.462(3)
_cell_measurement_reflns_used    11942
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.37
_cell_volume                     2568.6(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10986
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                6829
_reflns_number_total             10986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2052.cif
_cod_data_source_block           I
_cod_database_code               2209979
_cod_database_fobs_code          2209979