#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202278.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_2202278
loop_
_publ_author_name
'Yu-Hong Xue'
'Yu Liu'
'Duan-Jun Xu'
_publ_section_title
catena-Poly[[diaquabis(1H-benzimidazole-κN³)cobalt(II)]-μ-succinato-κO]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m944
_journal_page_last               m946
_journal_paper_doi               10.1107/S1600536803019901
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C18 H20 Co N4 O6'
_chemical_formula_sum            'C18 H20 Co N4 O6'
_chemical_formula_weight         447.31
_chemical_name_systematic
;
 ?
;
_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                100.699(7)
_cell_angle_beta                 112.489(9)
_cell_angle_gamma                104.780(6)
_cell_formula_units_Z            1
_cell_length_a                   7.0717(9)
_cell_length_b                   8.6326(11)
_cell_length_c                   8.8223(12)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     456.33(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 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    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4322
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             231
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.027
_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)+(0.033P)²+0.2062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                1951
_reflns_number_total             2074
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2202278
_cod_database_fobs_code          2202278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.5000 0.5000 0.5000 0.01885(9) Uani d S 1 . . Co
O1 0.25441(18) 0.26566(13) 0.42313(14) 0.0248(2) Uani d . 1 . . O
O2 0.09420(19) 0.32133(14) 0.59118(15) 0.0285(2) Uani d . 1 . . O
O3 0.69480(19) 0.37887(14) 0.42624(15) 0.0286(2) Uani d . 1 . . O
N1 0.2331(2) 0.43888(18) -0.04259(18) 0.0298(3) Uani d . 1 . . N
H1 0.1854 0.3764 -0.1471 0.036 Uiso calc R 1 . . H
N3 0.3682(2) 0.51426(16) 0.24386(16) 0.0246(3) Uani d . 1 . . N
C2 0.3049(3) 0.3929(2) 0.1009(2) 0.0288(3) Uani d . 1 . . C
H2 0.3093 0.2858 0.0989 0.035 Uiso calc R 1 . . H
C4 0.3723(3) 0.8140(2) 0.2843(2) 0.0291(3) Uani d . 1 . . C
H4 0.4283 0.8466 0.4041 0.035 Uiso calc R 1 . . H
C5 0.3224(3) 0.9251(2) 0.1942(2) 0.0374(4) Uani d . 1 . . C
H5 0.3470 1.0345 0.2546 0.045 Uiso calc R 1 . . H
C6 0.2355(4) 0.8755(3) 0.0135(3) 0.0439(5) Uani d . 1 . . C
H6 0.2027 0.9528 -0.0433 0.053 Uiso calc R 1 . . H
C7 0.1973(3) 0.7155(3) -0.0821(2) 0.0385(4) Uani d . 1 . . C
H7 0.1389 0.6828 -0.2020 0.046 Uiso calc R 1 . . H
C8 0.2501(3) 0.6049(2) 0.0093(2) 0.0261(3) Uani d . 1 . . C
C9 0.3358(2) 0.65176(19) 0.18982(19) 0.0225(3) Uani d . 1 . . C
C11 0.1238(2) 0.22120(18) 0.48490(19) 0.0219(3) Uani d . 1 . . C
C12 -0.0113(3) 0.0345(2) 0.4250(2) 0.0304(4) Uani d . 1 . . C
H12A 0.0349 -0.0277 0.3512 0.036 Uiso calc R 1 . . H
H12B -0.1644 0.0169 0.3567 0.036 Uiso calc R 1 . . H
H31 0.8067 0.3548 0.4950 0.050 Uiso d . 1 . . H
H32 0.7643 0.4654 0.4072 0.050 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.02170(15) 0.01563(14) 0.02000(15) 0.00553(10) 0.01049(11) 0.00669(10)
O1 0.0279(6) 0.0193(5) 0.0263(6) 0.0039(4) 0.0144(4) 0.0068(4)
O2 0.0346(6) 0.0238(6) 0.0320(6) 0.0089(5) 0.0204(5) 0.0098(5)
O3 0.0316(6) 0.0263(6) 0.0358(6) 0.0133(5) 0.0198(5) 0.0133(5)
N1 0.0359(7) 0.0300(7) 0.0203(6) 0.0126(6) 0.0110(6) 0.0042(5)
N3 0.0282(7) 0.0209(6) 0.0224(6) 0.0072(5) 0.0099(5) 0.0076(5)
C2 0.0325(8) 0.0243(8) 0.0269(8) 0.0099(6) 0.0115(7) 0.0068(6)
C4 0.0357(9) 0.0265(8) 0.0239(8) 0.0110(7) 0.0126(7) 0.0075(6)
C5 0.0509(11) 0.0271(8) 0.0378(10) 0.0178(8) 0.0204(8) 0.0123(7)
C6 0.0671(13) 0.0419(11) 0.0396(10) 0.0322(10) 0.0268(10) 0.0261(9)
C7 0.0540(11) 0.0477(11) 0.0254(8) 0.0286(9) 0.0195(8) 0.0191(8)
C8 0.0286(8) 0.0302(8) 0.0225(7) 0.0126(6) 0.0129(6) 0.0088(6)
C9 0.0224(7) 0.0240(7) 0.0218(7) 0.0080(6) 0.0101(6) 0.0091(6)
C11 0.0241(7) 0.0198(7) 0.0196(7) 0.0063(6) 0.0076(6) 0.0088(6)
C12 0.0378(9) 0.0208(7) 0.0262(8) 0.0008(6) 0.0144(7) 0.0075(6)
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 N3 . . 91.30(5) y
O1 Co O3 . . 90.50(4) y
N3 Co O3 . . 86.21(5) y
C11 O1 Co . . 128.74(10) ?
Co O3 H31 . . 127.52 ?
Co O3 H32 . . 94.40 ?
H31 O3 H32 . . 100.91 ?
C2 N1 C8 . . 107.30(13) ?
C2 N1 H1 . . 126.3 ?
C8 N1 H1 . . 126.3 ?
C2 N3 C9 . . 104.90(13) ?
C2 N3 Co . . 126.25(11) ?
C9 N3 Co . . 128.82(10) ?
N3 C2 N1 . . 113.35(15) ?
N3 C2 H2 . . 123.3 ?
N1 C2 H2 . . 123.3 ?
C5 C4 C9 . . 117.86(15) ?
C5 C4 H4 . . 121.1 ?
C9 C4 H4 . . 121.1 ?
C4 C5 C6 . . 121.13(17) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C7 C6 C5 . . 121.83(17) ?
C7 C6 H6 . . 119.1 ?
C5 C6 H6 . . 119.1 ?
C6 C7 C8 . . 116.81(16) ?
C6 C7 H7 . . 121.6 ?
C8 C7 H7 . . 121.6 ?
N1 C8 C7 . . 132.49(16) ?
N1 C8 C9 . . 105.28(14) ?
C7 C8 C9 . . 122.23(16) ?
C4 C9 N3 . . 130.70(14) ?
C4 C9 C8 . . 120.13(14) ?
N3 C9 C8 . . 109.16(13) ?
O1 C11 O2 . . 124.77(13) ?
O1 C11 C12 . . 117.41(13) ?
O2 C11 C12 . . 117.81(13) ?
C11 C12 C12 . 2_556 112.50(17) ?
C11 C12 H12A . . 109.1 ?
C12 C12 H12A 2_556 . 109.1 ?
C11 C12 H12B . . 109.1 ?
C12 C12 H12B 2_556 . 109.1 ?
H12A C12 H12B . . 107.8 ?
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 . 2.0894(11) y
Co N3 . 2.1309(13) y
Co O3 . 2.1407(11) y
O1 C11 . 1.2568(18) y
O2 C11 . 1.2695(19) y
O3 H31 . 0.895 ?
O3 H32 . 0.866 ?
N1 C2 . 1.347(2) ?
N1 C8 . 1.380(2) ?
N1 H1 . 0.86 ?
N3 C2 . 1.315(2) ?
N3 C9 . 1.3979(19) ?
C2 H2 . 0.93 ?
C4 C5 . 1.385(2) ?
C4 C9 . 1.393(2) ?
C4 H4 . 0.93 ?
C5 C6 . 1.402(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.377(3) ?
C6 H6 . 0.93 ?
C7 C8 . 1.392(2) ?
C7 H7 . 0.93 ?
C8 C9 . 1.402(2) ?
C11 C12 . 1.517(2) y
C12 C12 2_556 1.521(3) y
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
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
O3 H32 O2 2_666 0.87 1.85 2.7020(18) 167 y
N1 H1 O2 1_554 0.86 2.07 2.8775(19) 157 y
O3 H31 O2 1_655 0.89 2.00 2.860(2) 160 y
