#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506889.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_4506889
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         'C32 H26 Co N4 O4, 2(HO0.50)'
_chemical_formula_sum            'C32 H28 Co N4 O5'
_chemical_formula_weight         607.51
_chemical_name_systematic
; 
 ? 
;
_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                 100.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.412(4)
_cell_length_b                   8.3970(17)
_cell_length_c                   16.207(3)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1380
_cell_measurement_theta_min      1.8500
_cell_volume                     2996.0(10)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0580
_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)+(0.0990P)²+2.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2421
_reflns_number_total             2562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3010272_si_002.cif
_cod_data_source_block           2
_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 2.4.2 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_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506889
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_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
Co1 Co 0.0000 -0.06772(6) 0.2500 0.0354(3) Uani 1 2 d S
O1 O 0.02406(13) -0.1692(3) 0.36287(17) 0.0559(7) Uani 1 1 d .
O2 O -0.05824(15) -0.2958(3) 0.30080(18) 0.0689(8) Uani 1 1 d .
N1 N 0.07041(12) 0.0883(3) 0.24805(16) 0.0368(6) Uani 1 1 d .
N2 N 0.13901(13) 0.2722(3) 0.29633(18) 0.0468(7) Uani 1 1 d .
C1 C 0.06208(19) 0.2121(5) 0.3848(2) 0.0566(9) Uani 1 1 d .
H1A H 0.0347 0.3010 0.3762 0.085 Uiso 1 1 calc R
H2B H 0.0934 0.2320 0.4329 0.085 Uiso 1 1 calc R
H3C H 0.0402 0.1176 0.3941 0.085 Uiso 1 1 calc R
C2 C 0.09009(15) 0.1903(4) 0.3092(2) 0.0419(7) Uani 1 1 d .
C3 C 0.11037(13) 0.1048(4) 0.1913(2) 0.0379(7) Uani 1 1 d .
C4 C 0.11087(17) 0.0294(4) 0.1153(2) 0.0486(8) Uani 1 1 d .
H4 H 0.0816 -0.0456 0.0936 0.058 Uiso 1 1 calc R
C5 C 0.15732(19) 0.0711(5) 0.0731(3) 0.0581(10) Uani 1 1 d .
H5 H 0.1587 0.0229 0.0218 0.070 Uiso 1 1 calc R
C6 C 0.20134(18) 0.1815(5) 0.1049(3) 0.0645(11) Uani 1 1 d .
H6 H 0.2322 0.2040 0.0754 0.077 Uiso 1 1 calc R
C7 C 0.20030(17) 0.2586(5) 0.1792(3) 0.0589(10) Uani 1 1 d .
H7 H 0.2295 0.3341 0.2005 0.071 Uiso 1 1 calc R
C8 C 0.15353(15) 0.2189(4) 0.2215(2) 0.0447(8) Uani 1 1 d .
C9 C 0.17325(19) 0.3907(5) 0.3535(3) 0.0603(10) Uani 1 1 d .
H8A H 0.1449 0.4636 0.3721 0.072 Uiso 1 1 calc R
H9B H 0.1989 0.4520 0.3232 0.072 Uiso 1 1 calc R
C10 C 0.21232(16) 0.3150(4) 0.4293(2) 0.0513(9) Uani 1 1 d .
C11 C 0.2451(2) 0.1789(5) 0.4235(3) 0.0644(11) Uani 1 1 d .
H10 H 0.2419 0.1291 0.3716 0.077 Uiso 1 1 calc R
C12 C 0.21700(19) 0.3869(5) 0.5071(3) 0.0593(10) Uani 1 1 d .
H11 H 0.1949 0.4787 0.5129 0.071 Uiso 1 1 calc R
C25 C -0.01524(18) -0.2814(4) 0.3606(2) 0.0518(9) Uani 1 1 d .
C26 C -0.00714(16) -0.3937(4) 0.4327(2) 0.0411(7) Uani 1 1 d .
C27 C -0.05193(16) -0.5070(4) 0.4383(2) 0.0471(8) Uani 1 1 d .
H12 H -0.0868 -0.5120 0.3970 0.056 Uiso 1 1 calc R
C28 C 0.04446(16) -0.3894(4) 0.4952(2) 0.0460(8) Uani 1 1 d .
H13 H 0.0746 -0.3147 0.4919 0.055 Uiso 1 1 calc R
O5 O 0.34687(19) 0.2949(6) 0.1466(3) 0.0534(12) Uani 0.50 1 d P
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'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 129.51(15) 2 .
O1 Co1 N1 109.51(10) 2 .
O1 Co1 N1 102.10(11) . .
O1 Co1 N1 102.10(11) 2 2
O1 Co1 N1 109.51(10) . 2
N1 Co1 N1 100.83(14) . 2
C25 O1 Co1 102.8(2) . .
C2 N1 C3 105.2(3) . .
C2 N1 Co1 123.4(2) . .
C3 N1 Co1 131.1(2) . .
C2 N2 C8 107.6(3) . .
C2 N2 C9 126.3(3) . .
C8 N2 C9 126.0(3) . .
C2 C1 H1A 109.5 . .
C2 C1 H2B 109.5 . .
H1A C1 H2B 109.5 . .
C2 C1 H3C 109.5 . .
H1A C1 H3C 109.5 . .
H2B C1 H3C 109.5 . .
N1 C2 N2 112.5(3) . .
N1 C2 C1 124.3(3) . .
N2 C2 C1 123.1(3) . .
C8 C3 C4 120.6(3) . .
C8 C3 N1 109.0(3) . .
C4 C3 N1 130.4(3) . .
C3 C4 C5 116.9(3) . .
C3 C4 H4 121.6 . .
C5 C4 H4 121.6 . .
C6 C5 C4 122.2(4) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 117.1(4) . .
C6 C7 H7 121.4 . .
C8 C7 H7 121.4 . .
C3 C8 N2 105.6(3) . .
C3 C8 C7 122.1(3) . .
N2 C8 C7 132.3(3) . .
N2 C9 C10 112.5(3) . .
N2 C9 H8A 109.1 . .
C10 C9 H8A 109.1 . .
N2 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H8A C9 H9B 107.8 . .
C11 C10 C12 118.4(4) . .
C11 C10 C9 122.1(4) . .
C12 C10 C9 119.4(3) . .
C10 C11 C12 121.9(4) . 7_556
C10 C11 H10 119.0 . .
C12 C11 H10 119.0 7_556 .
C10 C12 C11 119.7(4) . 7_556
C10 C12 H11 120.2 . .
C11 C12 H11 120.2 7_556 .
O2 C25 O1 121.5(3) . .
O2 C25 C26 121.1(4) . .
O1 C25 C26 117.5(3) . .
C28 C26 C27 118.7(3) . .
C28 C26 C25 121.3(3) . .
C27 C26 C25 120.0(3) . .
C28 C27 C26 120.0(3) 5_546 .
C28 C27 H12 120.0 5_546 .
C26 C27 H12 120.0 . .
C27 C28 C26 121.3(3) 5_546 .
C27 C28 H13 119.3 5_546 .
C26 C28 H13 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.998(3) 2
Co1 O1 1.998(3) .
Co1 N1 2.056(3) .
Co1 N1 2.056(3) 2
O1 C25 1.286(5) .
O2 C25 1.238(5) .
N1 C2 1.321(4) .
N1 C3 1.406(4) .
N2 C2 1.343(4) .
N2 C8 1.388(5) .
N2 C9 1.474(4) .
C1 C2 1.489(5) .
C1 H1A 0.9600 .
C1 H2B 0.9600 .
C1 H3C 0.9600 .
C3 C8 1.384(5) .
C3 C4 1.386(5) .
C4 C5 1.393(5) .
C4 H4 0.9300 .
C5 C6 1.381(6) .
C5 H5 0.9300 .
C6 C7 1.372(6) .
C6 H6 0.9300 .
C7 C8 1.396(5) .
C7 H7 0.9300 .
C9 C10 1.508(6) .
C9 H8A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.372(6) .
C10 C12 1.384(6) .
C11 C12 1.391(6) 7_556
C11 H10 0.9300 .
C12 C11 1.391(6) 7_556
C12 H11 0.9300 .
C25 C26 1.485(5) .
C26 C28 1.388(5) .
C26 C27 1.398(5) .
C27 C28 1.370(5) 5_546
C27 H12 0.9300 .
C28 C27 1.370(5) 5_546
C28 H13 0.9300 .
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
O1 Co1 O1 C25 -43.61(19) 2 .
N1 Co1 O1 C25 -171.9(2) . .
N1 Co1 O1 C25 81.9(2) 2 .
O1 Co1 N1 C2 169.6(2) 2 .
O1 Co1 N1 C2 -50.4(3) . .
N1 Co1 N1 C2 62.5(2) 2 .
O1 Co1 N1 C3 -16.4(3) 2 .
O1 Co1 N1 C3 123.6(3) . .
N1 Co1 N1 C3 -123.5(3) 2 .
C3 N1 C2 N2 0.6(4) . .
Co1 N1 C2 N2 175.9(2) . .
C3 N1 C2 C1 -178.8(3) . .
Co1 N1 C2 C1 -3.5(4) . .
C8 N2 C2 N1 -0.9(4) . .
C9 N2 C2 N1 -177.8(3) . .
C8 N2 C2 C1 178.5(3) . .
C9 N2 C2 C1 1.6(5) . .
C2 N1 C3 C8 0.0(3) . .
Co1 N1 C3 C8 -174.8(2) . .
C2 N1 C3 C4 -178.8(3) . .
Co1 N1 C3 C4 6.4(5) . .
C8 C3 C4 C5 1.7(5) . .
N1 C3 C4 C5 -179.6(3) . .
C3 C4 C5 C6 0.4(5) . .
C4 C5 C6 C7 -1.6(6) . .
C5 C6 C7 C8 0.8(6) . .
C4 C3 C8 N2 178.4(3) . .
N1 C3 C8 N2 -0.6(3) . .
C4 C3 C8 C7 -2.5(5) . .
N1 C3 C8 C7 178.5(3) . .
C2 N2 C8 C3 0.9(3) . .
C9 N2 C8 C3 177.7(3) . .
C2 N2 C8 C7 -178.1(4) . .
C9 N2 C8 C7 -1.2(6) . .
C6 C7 C8 C3 1.2(5) . .
C6 C7 C8 N2 180.0(4) . .
C2 N2 C9 C10 74.3(5) . .
C8 N2 C9 C10 -102.0(4) . .
N2 C9 C10 C11 41.4(5) . .
N2 C9 C10 C12 -140.6(4) . .
C12 C10 C11 C12 -0.7(7) . 7_556
C9 C10 C11 C12 177.3(4) . 7_556
C11 C10 C12 C11 0.7(7) . 7_556
C9 C10 C12 C11 -177.4(4) . 7_556
Co1 O1 C25 O2 -5.9(4) . .
Co1 O1 C25 C26 174.0(2) . .
O2 C25 C26 C28 172.7(3) . .
O1 C25 C26 C28 -7.3(5) . .
O2 C25 C26 C27 -7.2(5) . .
O1 C25 C26 C27 172.9(3) . .
C28 C26 C27 C28 0.1(6) . 5_546
C25 C26 C27 C28 180.0(3) . 5_546
C27 C26 C28 C27 -0.1(6) . 5_546
C25 C26 C28 C27 -180.0(3) . 5_546
