#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4506890
loop_
_publ_author_name
'Guo, Qianqian'
'Xu, Chunying'
'Zhao, Bei'
'Jia, Yanyuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Syntheses, Characterizations, and Properties of Five Interpenetrating
 Complexes Based on 1,4-Benzenedicarboxylic Acid and a Series of
 Benzimidazole-Based Linkers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5439
_journal_paper_doi               10.1021/cg3010272
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C29 H28 Co N4 O4, H2 O'
_chemical_formula_sum            'C29 H28 Co N4 O5'
_chemical_formula_weight         571.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.173(3)
_cell_length_b                   17.917(4)
_cell_length_c                   18.017(4)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1730
_cell_measurement_theta_min      2.2606
_cell_volume                     5220.8(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17551
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.829
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+8.1750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2229
_reflns_number_total             2284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3010272_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5220.9(18)
_cod_database_code               4506890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0969(3) 0.6027(2) 0.7278(3) 0.0487(12) Uani 1 1 d .
H1A H 0.0684 0.6010 0.7745 0.073 Uiso 1 1 calc R
H1B H 0.1430 0.5690 0.7289 0.073 Uiso 1 1 calc R
H1C H 0.0597 0.5883 0.6888 0.073 Uiso 1 1 calc R
C2 C 0.1269(3) 0.6797(2) 0.7140(2) 0.0329(9) Uani 1 1 d .
C3 C 0.1418(3) 0.8006(2) 0.7138(2) 0.0315(9) Uani 1 1 d .
C4 C 0.1372(3) 0.8775(2) 0.7251(3) 0.0394(10) Uani 1 1 d .
H4 H 0.1006 0.8979 0.7593 0.047 Uiso 1 1 calc R
C5 C 0.1893(3) 0.9220(3) 0.6833(3) 0.0478(12) Uani 1 1 d .
H5 H 0.1873 0.9735 0.6895 0.057 Uiso 1 1 calc R
C6 C 0.2446(3) 0.8919(3) 0.6320(3) 0.0514(13) Uani 1 1 d .
H6 H 0.2787 0.9237 0.6050 0.062 Uiso 1 1 calc R
C7 C 0.2499(3) 0.8163(3) 0.6205(3) 0.0446(11) Uani 1 1 d .
H7 H 0.2867 0.7960 0.5864 0.054 Uiso 1 1 calc R
C8 C 0.1976(3) 0.7717(2) 0.6624(2) 0.0342(10) Uani 1 1 d .
C9 C 0.2346(3) 0.6412(3) 0.6196(2) 0.0413(11) Uani 1 1 d .
H9A H 0.2445 0.5969 0.6492 0.050 Uiso 1 1 calc R
H9B H 0.2879 0.6629 0.6077 0.050 Uiso 1 1 calc R
C10 C 0.1924(3) 0.6187(3) 0.5484(2) 0.0408(11) Uani 1 1 d .
H10A H 0.1756 0.6630 0.5214 0.049 Uiso 1 1 calc R
H10B H 0.1431 0.5900 0.5598 0.049 Uiso 1 1 calc R
C11 C 0.2500 0.5720(4) 0.5000 0.0434(16) Uani 1 2 d S
H11A H 0.2831 0.5401 0.5317 0.052 Uiso 0.50 1 calc PR
H11B H 0.2169 0.5401 0.4683 0.052 Uiso 0.50 1 calc PR
C12 C -0.0236(3) 0.8574(3) 0.9254(2) 0.0369(11) Uani 1 1 d .
C13 C -0.0113(3) 0.9316(2) 0.9635(2) 0.0339(10) Uani 1 1 d .
C14 C 0.0362(3) 0.9873(3) 0.9324(2) 0.0431(11) Uani 1 1 d .
H14 H 0.0612 0.9791 0.8866 0.052 Uiso 1 1 calc R
C15 C -0.0478(3) 0.9448(3) 1.0321(3) 0.0433(11) Uani 1 1 d .
H15 H -0.0800 0.9081 1.0543 0.052 Uiso 1 1 calc R
Co1 Co 0.0000 0.7500 0.81758(4) 0.0298(3) Uani 1 2 d S
N1 N 0.0984(2) 0.74114(18) 0.74616(19) 0.0312(8) Uani 1 1 d .
N2 N 0.1875(2) 0.69481(19) 0.66430(19) 0.0351(8) Uani 1 1 d .
O1 O 0.0200(2) 0.84636(17) 0.86672(16) 0.0465(9) Uani 1 1 d .
O2 O -0.0734(2) 0.81146(19) 0.9499(2) 0.0520(9) Uani 1 1 d .
O3 O 1.0000 0.7500 0.0870(4) 0.101(2) Uani 1 2 d S
H3B H 1.0214 0.7321 0.0472 0.152 Uiso 0.50 1 d PRD
H3C H 0.9787 0.7678 0.0469 0.152 Uiso 0.50 1 d PRD
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 112.0(4) . .
N1 C2 C1 125.7(4) . .
N2 C2 C1 122.3(4) . .
C8 C3 C4 119.9(4) . .
C8 C3 N1 108.6(4) . .
C4 C3 N1 131.5(4) . .
C5 C4 C3 117.3(4) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
C4 C5 C6 121.9(4) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C7 C6 C5 121.4(4) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 116.7(4) . .
C6 C7 H7 121.7 . .
C8 C7 H7 121.7 . .
C7 C8 N2 131.1(4) . .
C7 C8 C3 122.9(4) . .
N2 C8 C3 106.1(4) . .
N2 C9 C10 114.1(4) . .
N2 C9 H9A 108.7 . .
C10 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
C10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C9 C10 C11 110.9(3) . .
C9 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
C10 C11 C10 113.5(6) 7_545 .
C10 C11 H11A 108.9 7_545 .
C10 C11 H11A 108.9 . .
C10 C11 H11B 108.9 7_545 .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
O2 C12 O1 123.4(4) . .
O2 C12 C13 120.7(4) . .
O1 C12 C13 115.9(4) . .
C14 C13 C15 118.3(4) . .
C14 C13 C12 121.7(4) . .
C15 C13 C12 120.0(4) . .
C13 C14 C15 121.5(4) . 9_577
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 9_577 .
C14 C15 C13 120.2(4) 9_577 .
C14 C15 H15 119.9 9_577 .
C13 C15 H15 119.9 . .
O1 Co1 O1 126.50(18) . 6_464
O1 Co1 N1 102.87(13) . .
O1 Co1 N1 109.98(13) 6_464 .
O1 Co1 N1 109.98(13) . 6_464
O1 Co1 N1 102.87(13) 6_464 6_464
N1 Co1 N1 102.33(19) . 6_464
C2 N1 C3 105.9(3) . .
C2 N1 Co1 127.4(3) . .
C3 N1 Co1 126.2(3) . .
C2 N2 C8 107.4(3) . .
C2 N2 C9 127.4(4) . .
C8 N2 C9 125.1(4) . .
C12 O1 Co1 114.5(3) . .
H3B O3 H3C 66.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.484(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.327(5) .
C2 N2 1.354(5) .
C3 C8 1.392(6) .
C3 C4 1.394(6) .
C3 N1 1.403(5) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 C6 1.395(7) .
C5 H5 0.9300 .
C6 C7 1.373(7) .
C6 H6 0.9300 .
C7 C8 1.387(6) .
C7 H7 0.9300 .
C8 N2 1.388(5) .
C9 N2 1.466(5) .
C9 C10 1.509(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.525(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C10 1.525(5) 7_545
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O2 1.233(6) .
C12 O1 1.286(5) .
C12 C13 1.509(6) .
C13 C14 1.380(6) .
C13 C15 1.390(6) .
C14 C15 1.387(6) 9_577
C14 H14 0.9300 .
C15 C14 1.387(6) 9_577
C15 H15 0.9300 .
Co1 O1 1.967(3) .
Co1 O1 1.967(3) 6_464
Co1 N1 2.052(3) .
Co1 N1 2.052(3) 6_464
O3 H3B 0.8590 .
O3 H3C 0.8620 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 C3 C4 C5 0.3(6) . .
N1 C3 C4 C5 -179.7(4) . .
C3 C4 C5 C6 -0.3(7) . .
C4 C5 C6 C7 0.1(8) . .
C5 C6 C7 C8 0.0(7) . .
C6 C7 C8 N2 -180.0(4) . .
C6 C7 C8 C3 0.0(7) . .
C4 C3 C8 C7 -0.2(6) . .
N1 C3 C8 C7 179.8(4) . .
C4 C3 C8 N2 179.8(4) . .
N1 C3 C8 N2 -0.2(4) . .
N2 C9 C10 C11 171.9(4) . .
C9 C10 C11 C10 -84.7(4) . 7_545
O2 C12 C13 C14 -172.0(4) . .
O1 C12 C13 C14 7.4(6) . .
O2 C12 C13 C15 8.6(6) . .
O1 C12 C13 C15 -171.9(4) . .
C15 C13 C14 C15 -0.2(8) . 9_577
C12 C13 C14 C15 -179.6(4) . 9_577
C14 C13 C15 C14 0.2(8) . 9_577
C12 C13 C15 C14 179.6(4) . 9_577
N2 C2 N1 C3 1.6(5) . .
C1 C2 N1 C3 -177.2(4) . .
N2 C2 N1 Co1 173.8(3) . .
C1 C2 N1 Co1 -5.0(6) . .
C8 C3 N1 C2 -0.8(4) . .
C4 C3 N1 C2 179.2(4) . .
C8 C3 N1 Co1 -173.2(3) . .
C4 C3 N1 Co1 6.8(6) . .
O1 Co1 N1 C2 161.0(3) . .
O1 Co1 N1 C2 24.0(4) 6_464 .
N1 Co1 N1 C2 -84.8(3) 6_464 .
O1 Co1 N1 C3 -28.3(3) . .
O1 Co1 N1 C3 -165.3(3) 6_464 .
N1 Co1 N1 C3 85.9(3) 6_464 .
N1 C2 N2 C8 -1.8(5) . .
C1 C2 N2 C8 177.1(4) . .
N1 C2 N2 C9 178.5(4) . .
C1 C2 N2 C9 -2.7(7) . .
C7 C8 N2 C2 -178.8(5) . .
C3 C8 N2 C2 1.1(4) . .
C7 C8 N2 C9 0.9(7) . .
C3 C8 N2 C9 -179.1(4) . .
C10 C9 N2 C2 84.8(5) . .
C10 C9 N2 C8 -94.9(5) . .
O2 C12 O1 Co1 0.8(5) . .
C13 C12 O1 Co1 -178.6(3) . .
O1 Co1 O1 C12 -38.6(3) 6_464 .
N1 Co1 O1 C12 -165.8(3) . .
N1 Co1 O1 C12 85.7(3) 6_464 .
