#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/34/2233460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2233460
loop_
_publ_author_name
'Huang, Ping-Yun'
'Wang, Jin-Guo'
'Guo, Sheng-Wu'
'Shi, Gang'
_publ_section_title
;
 catena-Poly[[[diaquadiformatocobalt(II)]-μ-1,4-bis(1H-benzimidazol-1-yl)benzene]
 dihydrate]
;
_journal_coeditor_code           HB6531
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_paper_doi               10.1107/S160053681105505X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C H O2)2 (C20 H14 N4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C22 H24 Co N4 O8'
_chemical_formula_sum            'C22 H24 Co N4 O8'
_chemical_formula_weight         531.38
_chemical_name_systematic
;
catena-Poly[[[diaquadiformatocobalt(II)]-μ-1,4-
bis(1H-benzimidazol-1-yl)benzene] dihydrate]
;
_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                78.289(19)
_cell_angle_beta                 77.858(19)
_cell_angle_gamma                67.72(2)
_cell_formula_units_Z            1
_cell_length_a                   7.497(4)
_cell_length_b                   9.136(5)
_cell_length_c                   9.443(7)
_cell_measurement_reflns_used    6325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.7536
_cell_measurement_theta_min      2.8734
_cell_volume                     579.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0375
_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/[σ²(Fo²)+(0.0635P)²+0.3613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1910
_reflns_number_total             2012
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6531.cif
_cod_data_source_block           I
_cod_database_code               2233460
_cod_database_fobs_code          2233460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co1 1.0000 0.5000 0.5000 0.02012(17) Uani d S 1 2
O O1W 1.2375(2) 0.3098(2) 0.58992(19) 0.0295(4) Uani d . 1 1
O O2W 0.1838(4) 0.0285(3) 0.5850(3) 0.0609(7) Uani d . 1 1
O O1 0.8818(2) 0.3208(2) 0.5127(2) 0.0293(4) Uani d . 1 1
O O2 0.6238(3) 0.2504(2) 0.5388(3) 0.0463(5) Uani d . 1 1
N N1 0.8569(3) 0.5511(2) 0.7146(2) 0.0265(4) Uani d . 1 1
N N2 0.7050(3) 0.7105(2) 0.8865(2) 0.0275(5) Uani d . 1 1
C C1 0.7791(4) 0.6984(3) 0.7437(3) 0.0292(5) Uani d . 1 1
H H1 0.7751 0.7864 0.6731 0.035 Uiso calc R 1 1
C C2 0.7396(3) 0.5554(3) 0.9577(3) 0.0262(5) Uani d . 1 1
C C3 0.8340(3) 0.4566(3) 0.8486(3) 0.0243(5) Uani d . 1 1
C C4 0.8857(4) 0.2915(3) 0.8831(3) 0.0325(6) Uani d . 1 1
H H4 0.9466 0.2244 0.8117 0.039 Uiso calc R 1 1
C C5 0.8430(4) 0.2314(3) 1.0271(3) 0.0414(7) Uani d . 1 1
H H5 0.8772 0.1216 1.0531 0.050 Uiso calc R 1 1
C C6 0.7500(5) 0.3310(4) 1.1347(3) 0.0450(7) Uani d . 1 1
H H6 0.7243 0.2857 1.2307 0.054 Uiso calc R 1 1
C C7 0.6952(4) 0.4944(3) 1.1030(3) 0.0374(6) Uani d . 1 1
H H7 0.6319 0.5606 1.1748 0.045 Uiso calc R 1 1
C C8 0.6007(3) 0.8580(3) 0.9448(3) 0.0257(5) Uani d . 1 1
C C9 0.6227(4) 0.8724(3) 1.0825(3) 0.0306(5) Uani d . 1 1
H H9 0.7047 0.7868 1.1376 0.037 Uiso calc R 1 1
C C10 0.4786(4) 0.9844(3) 0.8624(3) 0.0319(6) Uani d . 1 1
H H10 0.4644 0.9732 0.7701 0.038 Uiso calc R 1 1
C C11 0.7062(4) 0.3410(3) 0.5497(3) 0.0295(5) Uani d . 1 1
H H11 0.6286 0.4339 0.5897 0.035 Uiso calc R 1 1
H H1B 1.3579 0.3142 0.5608 0.044 Uiso d R 1 1
H H1A 1.2358 0.2205 0.5863 0.044 Uiso d R 1 1
H H2B 0.2325 -0.0572 0.5401 0.105(17) Uiso d R 1 1
H H2A 0.0565 0.0927 0.5551 0.091(14) Uiso d R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Co1 O1 2_766 . 180.0000(10)
O1 Co1 N1 2_766 . 88.37(8)
O1 Co1 N1 . . 91.63(8)
O1 Co1 N1 2_766 2_766 91.63(8)
O1 Co1 N1 . 2_766 88.37(8)
N1 Co1 N1 . 2_766 180.0
O1 Co1 O1W 2_766 2_766 84.83(8)
O1 Co1 O1W . 2_766 95.17(8)
N1 Co1 O1W . 2_766 89.43(8)
N1 Co1 O1W 2_766 2_766 90.57(8)
O1 Co1 O1W 2_766 . 95.17(8)
O1 Co1 O1W . . 84.83(8)
N1 Co1 O1W . . 90.57(8)
N1 Co1 O1W 2_766 . 89.43(8)
O1W Co1 O1W 2_766 . 180.00(9)
Co1 O1W H1B . . 117.7
Co1 O1W H1A . . 112.5
H1B O1W H1A . . 111.6
H2B O2W H2A . . 107.9
C11 O1 Co1 . . 123.68(16)
C1 N1 C3 . . 105.12(19)
C1 N1 Co1 . . 120.75(16)
C3 N1 Co1 . . 133.95(16)
C1 N2 C2 . . 106.57(19)
C1 N2 C8 . . 124.6(2)
C2 N2 C8 . . 128.7(2)
N1 C1 N2 . . 113.7(2)
N1 C1 H1 . . 123.2
N2 C1 H1 . . 123.2
N2 C2 C7 . . 132.4(2)
N2 C2 C3 . . 105.4(2)
C7 C2 C3 . . 122.2(2)
C4 C3 N1 . . 130.5(2)
C4 C3 C2 . . 120.3(2)
N1 C3 C2 . . 109.2(2)
C5 C4 C3 . . 117.4(2)
C5 C4 H4 . . 121.3
C3 C4 H4 . . 121.3
C4 C5 C6 . . 121.8(3)
C4 C5 H5 . . 119.1
C6 C5 H5 . . 119.1
C7 C6 C5 . . 121.9(3)
C7 C6 H6 . . 119.1
C5 C6 H6 . . 119.1
C6 C7 C2 . . 116.5(3)
C6 C7 H7 . . 121.7
C2 C7 H7 . . 121.7
C10 C8 C9 . . 120.7(2)
C10 C8 N2 . . 119.4(2)
C9 C8 N2 . . 119.8(2)
C8 C9 C10 . 2_677 119.3(2)
C8 C9 H9 . . 120.3
C10 C9 H9 2_677 . 120.3
C8 C10 C9 . 2_677 119.9(2)
C8 C10 H10 . . 120.0
C9 C10 H10 2_677 . 120.0
O2 C11 O1 . . 126.7(2)
O2 C11 H11 . . 116.7
O1 C11 H11 . . 116.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_766 2.1110(19) ?
Co1 O1 . 2.1110(19) y
Co1 N1 . 2.136(2) y
Co1 N1 2_766 2.136(2) ?
Co1 O1W 2_766 2.1451(19) ?
Co1 O1W . 2.1451(19) y
O1W H1B . 0.8998 ?
O1W H1A . 0.8288 ?
O2W H2B . 0.8823 ?
O2W H2A . 0.9779 ?
O1 C11 . 1.240(3) ?
O2 C11 . 1.236(3) ?
N1 C1 . 1.309(3) ?
N1 C3 . 1.398(3) ?
N2 C1 . 1.355(3) ?
N2 C2 . 1.391(3) ?
N2 C8 . 1.432(3) ?
C1 H1 . 0.9300 ?
C2 C7 . 1.394(4) ?
C2 C3 . 1.402(3) ?
C3 C4 . 1.393(4) ?
C4 C5 . 1.378(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.394(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C10 . 1.382(4) ?
C8 C9 . 1.383(3) ?
C9 C10 2_677 1.384(4) ?
C9 H9 . 0.9300 ?
C10 C9 2_677 1.384(3) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1A O2W 1_655 0.83 1.94 2.759(4) 170
O1W H1B O2 1_655 0.90 1.83 2.691(4) 159
O2W H2A O1 1_455 0.98 2.01 2.837(4) 141
O2W H2B O2 2_656 0.88 1.89 2.766(4) 170
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Co1 O1 C11 2_766 . 17E1(10)
N1 Co1 O1 C11 . . 50.3(2)
N1 Co1 O1 C11 2_766 . -129.7(2)
O1W Co1 O1 C11 2_766 . -39.3(2)
O1W Co1 O1 C11 . . 140.7(2)
O1 Co1 N1 C1 2_766 . 39.7(2)
O1 Co1 N1 C1 . . -140.3(2)
N1 Co1 N1 C1 2_766 . 18E1(10)
O1W Co1 N1 C1 2_766 . -45.2(2)
O1W Co1 N1 C1 . . 134.8(2)
O1 Co1 N1 C3 2_766 . -134.6(2)
O1 Co1 N1 C3 . . 45.4(2)
N1 Co1 N1 C3 2_766 . 0E1(10)
O1W Co1 N1 C3 2_766 . 140.6(2)
O1W Co1 N1 C3 . . -39.4(2)
C3 N1 C1 N2 . . -0.3(3)
Co1 N1 C1 N2 . . -176.00(16)
C2 N2 C1 N1 . . 0.6(3)
C8 N2 C1 N1 . . -175.6(2)
C1 N2 C2 C7 . . -179.3(3)
C8 N2 C2 C7 . . -3.3(5)
C1 N2 C2 C3 . . -0.7(3)
C8 N2 C2 C3 . . 175.3(2)
C1 N1 C3 C4 . . 178.6(3)
Co1 N1 C3 C4 . . -6.5(4)
C1 N1 C3 C2 . . -0.2(3)
Co1 N1 C3 C2 . . 174.71(17)
N2 C2 C3 C4 . . -178.4(2)
C7 C2 C3 C4 . . 0.5(4)
N2 C2 C3 N1 . . 0.5(3)
C7 C2 C3 N1 . . 179.4(2)
N1 C3 C4 C5 . . -179.6(3)
C2 C3 C4 C5 . . -1.0(4)
C3 C4 C5 C6 . . 0.6(4)
C4 C5 C6 C7 . . 0.2(5)
C5 C6 C7 C2 . . -0.8(5)
N2 C2 C7 C6 . . 178.9(3)
C3 C2 C7 C6 . . 0.4(4)
C1 N2 C8 C10 . . 36.0(4)
C2 N2 C8 C10 . . -139.4(3)
C1 N2 C8 C9 . . -144.2(3)
C2 N2 C8 C9 . . 40.4(4)
C10 C8 C9 C10 . 2_677 -0.3(4)
N2 C8 C9 C10 . 2_677 179.9(2)
C9 C8 C10 C9 . 2_677 0.3(4)
N2 C8 C10 C9 . 2_677 -179.9(2)
Co1 O1 C11 O2 . . 168.5(2)
