#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209195.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_2209195
loop_
_publ_author_name
'Bing-Yu Zhang'
'Jia-Geng Liu'
'Duan-Jun Xu'
_publ_section_title
;Diaquabis(3-hydroxybenzoato-κO)bis(5-nitro-1H-benzimidazole-κN³)cobalt(II)
 bis(5-nitro-1H-benzimidazole) dihydrate
;
_journal_coeditor_code           HB2060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1384
_journal_page_last               m1386
_journal_paper_doi               10.1107/S1600536806018575
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C7 H5 O3)2 (C7 H5 N3 O2)2 (H2 O)2], 2C7 H5 N3 O2, 2H2 O'
_chemical_formula_moiety         'C28 H24 Co N6 O12, 2C7 H5 N3 O2, 2H2 O'
_chemical_formula_sum            'C42 H38 Co N12 O18'
_chemical_formula_weight         1057.77
_chemical_name_systematic
;Diaquabis(3-hydroxybenzoato-\kO)bis(5-nitro-1H-benzimidazole-\kN³)cobalt(II)
bis(5-nitro-1H-benzimidazole)
 dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.536(8)
_cell_length_b                   9.547(3)
_cell_length_c                   18.026(4)
_cell_measurement_reflns_used    18688
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.1
_cell_volume                     4372(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20853
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.037
_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/[σ²(Fo²)+(0.0541P)²+1.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                3990
_reflns_number_total             5000
_reflns_threshold_expression     I>2σ(I))
_cod_data_source_file            hb2060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209195
_cod_database_fobs_code          2209195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co Co 0.5000 0.03696(3) 0.2500 0.02791(10) Uani d S 1
O O1 0.44817(5) -0.12694(14) 0.19347(8) 0.0465(3) Uani d . 1
H H1A 0.4208 -0.1550 0.2124 0.070 Uiso d R 1
H H1B 0.4350 -0.0570 0.1550 0.070 Uiso d R 1
O O1W 0.31098(6) -0.08546(16) 0.07573(8) 0.0500(4) Uani d . 1
H H1 0.3216 -0.1270 0.1245 0.075 Uiso d R 1
H H2 0.3395 -0.0382 0.0738 0.075 Uiso d R 1
O O11 0.46308(9) 0.58547(17) 0.33353(12) 0.0793(6) Uani d . 1
O O12 0.43518(9) 0.63831(17) 0.43099(12) 0.0827(6) Uani d . 1
O O21 0.33654(8) 0.35677(17) 0.26107(12) 0.0735(5) Uani d . 1
O O22 0.29234(9) 0.38418(19) 0.34238(11) 0.0794(6) Uani d . 1
O O31 0.44518(5) 0.18648(13) 0.19349(6) 0.0347(3) Uani d . 1
O O32 0.40528(5) 0.07167(13) 0.08407(7) 0.0385(3) Uani d . 1
O O33 0.26615(5) 0.39393(14) -0.06284(7) 0.0413(3) Uani d . 1
H H3 0.2410 0.4676 -0.0687 0.062 Uiso d R 1
N N13 0.46828(6) 0.04630(14) 0.34638(8) 0.0317(3) Uani d . 1
N N11 0.43851(7) -0.01093(16) 0.44567(9) 0.0399(4) Uani d . 1
H H11 0.4287 -0.0626 0.4781 0.048 Uiso calc R 1
N N12 0.44873(8) 0.55199(18) 0.38951(12) 0.0528(5) Uani d . 1
N N23 0.34878(7) -0.17692(17) 0.24145(10) 0.0446(4) Uani d . 1
N N21 0.30682(7) -0.26565(18) 0.32122(9) 0.0444(4) Uani d . 1
H H21 0.2940 -0.3274 0.3454 0.053 Uiso calc R 1
N N22 0.31372(7) 0.31006(19) 0.30525(10) 0.0509(4) Uani d . 1
C C12 0.45671(7) -0.05601(19) 0.38735(10) 0.0370(4) Uani d . 1
H H12 0.4607 -0.1502 0.3771 0.044 Uiso calc R 1
C C18 0.43846(7) 0.13227(19) 0.44379(10) 0.0360(4) Uani d . 1
C C17 0.42405(9) 0.2325(2) 0.48974(12) 0.0491(5) Uani d . 1
H H17 0.4118 0.2073 0.5313 0.059 Uiso calc R 1
C C16 0.42865(9) 0.3699(2) 0.47110(12) 0.0488(5) Uani d . 1
H H16 0.4196 0.4404 0.5005 0.059 Uiso calc R 1
C C15 0.44671(8) 0.40419(19) 0.40849(11) 0.0399(4) Uani d . 1
C C14 0.46140(7) 0.30722(18) 0.36168(10) 0.0354(4) Uani d . 1
H H14 0.4733 0.3337 0.3200 0.042 Uiso calc R 1
C C19 0.45729(7) 0.16809(18) 0.38098(9) 0.0307(3) Uani d . 1
C C22 0.33399(9) -0.2909(2) 0.26989(11) 0.0461(5) Uani d . 1
H H22 0.3415 -0.3806 0.2560 0.055 Uiso calc R 1
C C28 0.30354(7) -0.1236(2) 0.32771(10) 0.0385(4) Uani d . 1
C C27 0.27995(9) -0.0384(3) 0.37082(12) 0.0504(5) Uani d . 1
H H27 0.2621 -0.0763 0.4036 0.060 Uiso calc R 1
C C26 0.28401(9) 0.1029(3) 0.36304(12) 0.0494(5) Uani d . 1
H H26 0.2691 0.1633 0.3913 0.059 Uiso calc R 1
C C25 0.31054(7) 0.1574(2) 0.31290(10) 0.0395(4) Uani d . 1
C C24 0.33381(8) 0.0755(2) 0.26898(11) 0.0376(4) Uani d . 1
H H24 0.3511 0.1145 0.2358 0.045 Uiso calc R 1
C C29 0.32998(7) -0.06805(19) 0.27720(10) 0.0356(4) Uani d . 1
C C31 0.41328(7) 0.17992(17) 0.12637(9) 0.0300(3) Uani d . 1
C C32 0.38192(7) 0.30925(17) 0.09597(9) 0.0306(4) Uani d . 1
C C33 0.33937(7) 0.29836(18) 0.02992(10) 0.0327(4) Uani d . 1
H H33 0.3319 0.2130 0.0043 0.039 Uiso calc R 1
C C34 0.30792(7) 0.41344(19) 0.00190(10) 0.0324(4) Uani d . 1
C C35 0.31953(8) 0.54189(18) 0.03901(10) 0.0366(4) Uani d . 1
H H35 0.2989 0.6200 0.0200 0.044 Uiso calc R 1
C C36 0.36222(8) 0.55234(19) 0.10484(11) 0.0400(4) Uani d . 1
H H36 0.3701 0.6382 0.1299 0.048 Uiso calc R 1
C C37 0.39337(8) 0.43683(19) 0.13379(10) 0.0373(4) Uani d . 1
H H37 0.4217 0.4449 0.1782 0.045 Uiso calc R 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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O1 Co O1 . 2_655 85.88(8) n
O1 Co N13 . 2_655 89.62(6) n
O1 Co N13 2_655 . 89.62(6) ?
O1 Co N13 2_655 2_655 93.88(6) ?
O1 Co N13 . . 93.88(6) n
O31 Co O1 2_655 . 175.97(5) n
O31 Co O1 . . 90.36(6) n
O31 Co O1 2_655 2_655 90.36(6) ?
O31 Co O1 . 2_655 175.97(5) ?
O31 Co O31 2_655 . 93.43(7) n
O31 Co N13 . 2_655 87.55(5) n
O31 Co N13 2_655 . 87.55(5) ?
O31 Co N13 . . 89.17(5) n
O31 Co N13 2_655 2_655 89.17(5) ?
N13 Co N13 2_655 . 175.22(7) n
Co O1 H1A . . 120.1 ?
Co O1 H1B . . 83.3 ?
H1A O1 H1B . . 108.0 ?
H1 O1W H2 . . 103.0 ?
C31 O31 Co . . 127.98(11) ?
C34 O33 H3 . . 111.2 ?
C12 N13 C19 . . 104.87(14) ?
C12 N13 Co . . 129.50(12) ?
C19 N13 Co . . 125.59(11) ?
C12 N11 C18 . . 107.33(15) ?
C12 N11 H11 . . 126.3 ?
C18 N11 H11 . . 126.3 ?
O11 N12 O12 . . 122.79(18) ?
O11 N12 C15 . . 119.33(17) ?
O12 N12 C15 . . 117.88(18) ?
C22 N23 C29 . . 104.57(16) ?
C22 N21 C28 . . 107.23(16) ?
C22 N21 H21 . . 126.4 ?
C28 N21 H21 . . 126.4 ?
O21 N22 O22 . . 123.0(2) ?
O21 N22 C25 . . 118.58(17) ?
O22 N22 C25 . . 118.4(2) ?
N13 C12 N11 . . 113.30(16) ?
N13 C12 H12 . . 123.3 ?
N11 C12 H12 . . 123.3 ?
N11 C18 C17 . . 132.22(17) ?
N11 C18 C19 . . 105.38(16) ?
C17 C18 C19 . . 122.40(17) ?
C16 C17 C18 . . 117.02(18) ?
C16 C17 H17 . . 121.5 ?
C18 C17 H17 . . 121.5 ?
C17 C16 C15 . . 120.17(18) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C14 C15 C16 . . 124.28(18) ?
C14 C15 N12 . . 117.99(17) ?
C16 C15 N12 . . 117.70(18) ?
C15 C14 C19 . . 115.60(16) ?
C15 C14 H14 . . 122.2 ?
C19 C14 H14 . . 122.2 ?
C14 C19 N13 . . 130.35(15) ?
C14 C19 C18 . . 120.52(16) ?
N13 C19 C18 . . 109.12(15) ?
N23 C22 N21 . . 113.56(18) ?
N23 C22 H22 . . 123.2 ?
N21 C22 H22 . . 123.2 ?
N21 C28 C27 . . 132.67(19) ?
N21 C28 C29 . . 105.25(17) ?
C27 C28 C29 . . 122.07(19) ?
C26 C27 C28 . . 117.31(19) ?
C26 C27 H27 . . 121.3 ?
C28 C27 H27 . . 121.3 ?
C27 C26 C25 . . 120.27(19) ?
C27 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C24 C25 C26 . . 123.64(19) ?
C24 C25 N22 . . 117.46(18) ?
C26 C25 N22 . . 118.89(18) ?
C25 C24 C29 . . 116.12(17) ?
C25 C24 H24 . . 121.9 ?
C29 C24 H24 . . 121.9 ?
C24 C29 N23 . . 130.03(17) ?
C24 C29 C28 . . 120.58(17) ?
N23 C29 C28 . . 109.39(16) ?
O31 C31 O32 . . 124.58(15) ?
O31 C31 C32 . . 117.18(14) ?
O32 C31 C32 . . 118.23(14) ?
C37 C32 C33 . . 119.75(16) ?
C37 C32 C31 . . 121.58(15) ?
C33 C32 C31 . . 118.63(15) ?
C34 C33 C32 . . 120.60(16) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
O33 C34 C33 . . 117.20(16) ?
O33 C34 C35 . . 122.88(16) ?
C33 C34 C35 . . 119.92(16) ?
C36 C35 C34 . . 119.24(16) ?
C36 C35 H35 . . 120.4 ?
C34 C35 H35 . . 120.4 ?
C37 C36 C35 . . 121.03(17) ?
C37 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
C32 C37 C36 . . 119.45(17) ?
C32 C37 H37 . . 120.3 ?
C36 C37 H37 . . 120.3 ?
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
Co O1 . 2.1375(14) y
Co O1 2_655 2.1375(14) ?
Co O31 . 2.0821(12) y
Co O31 2_655 2.0821(12) ?
Co N13 . 2.1400(15) y
Co N13 2_655 2.1400(15) ?
O1 H1A . 0.9264 ?
O1 H1B . 0.9531 ?
O1W H1 . 0.9304 ?
O1W H2 . 0.8903 ?
O11 N12 . 1.220(2) ?
O12 N12 . 1.234(2) ?
O21 N22 . 1.216(2) ?
O22 N22 . 1.221(2) ?
C31 O31 . 1.262(2) y
C31 O32 . 1.265(2) y
O33 C34 . 1.370(2) ?
O33 H3 . 0.9540 ?
C12 N13 . 1.313(2) y
N13 C19 . 1.390(2) ?
C12 N11 . 1.348(2) y
N11 C18 . 1.368(2) ?
N11 H11 . 0.8600 ?
N12 C15 . 1.457(3) ?
C22 N23 . 1.311(3) y
N23 C29 . 1.389(2) ?
C22 N21 . 1.349(3) y
N21 C28 . 1.366(3) ?
N21 H21 . 0.8600 ?
N22 C25 . 1.469(3) ?
C12 H12 . 0.9300 ?
C18 C17 . 1.390(3) ?
C18 C19 . 1.405(2) ?
C17 C16 . 1.368(3) ?
C17 H17 . 0.9300 ?
C16 C15 . 1.387(3) ?
C16 H16 . 0.9300 ?
C15 C14 . 1.382(3) ?
C14 C19 . 1.385(2) ?
C14 H14 . 0.9300 ?
C22 H22 . 0.9300 ?
C28 C27 . 1.392(3) ?
C28 C29 . 1.404(3) ?
C27 C26 . 1.364(3) ?
C27 H27 . 0.9300 ?
C26 C25 . 1.396(3) ?
C26 H26 . 0.9300 ?
C25 C24 . 1.379(3) ?
C24 C29 . 1.386(3) ?
C24 H24 . 0.9300 ?
C31 C32 . 1.501(2) ?
C32 C37 . 1.386(2) ?
C32 C33 . 1.388(2) ?
C33 C34 . 1.384(2) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.388(3) ?
C35 C36 . 1.387(3) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.387(3) ?
C36 H36 . 0.9300 ?
C37 H37 . 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
_geom_hbond_publ_flag
O1 H1A N23 . 0.93 2.13 3.041(3) 166 y
O1 H1B O32 . 0.95 1.78 2.736(2) 175 y
O33 H3 O1W 7_555 0.95 1.76 2.704(2) 172 y
O1W H1 N23 . 0.93 2.08 2.994(2) 168 y
O1W H2 O32 . 0.89 2.00 2.884(2) 173 y
N11 H11 O32 6_556 0.86 2.17 2.934(2) 147 y
N21 H21 O33 6_556 0.86 2.10 2.887(2) 153 y
