#------------------------------------------------------------------------------
#$Date: 2020-04-18 04:57:07 +0300 (Sat, 18 Apr 2020) $
#$Revision: 250919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/20/2022085.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_2022085
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Ou, Chun-Yan'
'Zhang, Chun-Xue'
_publ_section_title
;
 3D semiconducting Co--MOFs based on 5-(hydroxymethyl)isophthalic acid and
 imidazole derivatives: syntheses and crystal structures
;
_journal_coeditor_code           ZO3003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620004970
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co2 (C9 H6 O5)2 (C12 H10 N4)3]'
_chemical_formula_moiety         'C54 H42 Co2 N12 O10'
_chemical_formula_sum            'C54 H42 Co2 N12 O10'
_chemical_formula_weight         1136.86
_chemical_name_systematic
Poly[tris[μ₂-1,4-bis(1H-imidazol-1-yl)benzene-κ²N³:N^3'^]bis[μ₃-5-(hydroxymethyl)isophthalato-κ²O¹:O³:O⁵]dicobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.077(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0331(4)
_cell_length_b                   17.6045(11)
_cell_length_c                   17.6523(9)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.7950
_cell_measurement_theta_min      2.5910
_cell_volume                     2471.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction four-circle'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+0.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3727
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zo3003sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022085
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.77941(3) 0.74899(2) 0.75481(2) 0.01846(10) Uani d 1 . .
O O4 -0.06834(18) 0.76592(10) 0.35833(9) 0.0280(4) Uani d 1 . .
O O5 -0.00473(18) 0.79399(11) 0.70503(9) 0.0318(4) Uani d 1 . .
H H5 0.061163 0.807427 0.742362 0.048 Uiso calc 1 . .
O O3 0.15764(19) 0.69704(11) 0.34424(9) 0.0345(5) Uani d 1 . .
O O1 0.6208(2) 0.76690(11) 0.65661(9) 0.0388(5) Uani d 1 . .
O O2 0.67104(19) 0.74757(10) 0.53708(9) 0.0321(4) Uani d 1 . .
N N3 0.5871(2) 0.69188(12) 0.80706(11) 0.0276(5) Uani d 1 . .
N N1 0.7021(2) 0.85640(12) 0.79070(11) 0.0275(5) Uani d 1 . .
N N2 0.5951(2) 0.93655(12) 0.86666(11) 0.0301(5) Uani d 1 . .
N N5 0.8597(2) 0.64134(13) 0.72094(11) 0.0303(5) Uani d 1 . .
N N4 0.4924(2) 0.60671(13) 0.88200(12) 0.0311(5) Uani d 1 . .
N N6 0.9377(3) 0.55818(12) 0.64039(12) 0.0323(5) Uani d 1 . .
C C8 0.0755(3) 0.73935(14) 0.38136(12) 0.0207(5) Uani d 1 . .
C C7 0.2895(3) 0.80249(14) 0.60943(12) 0.0224(5) Uani d 1 . .
H H7 0.336547 0.815761 0.658825 0.027 Uiso calc 1 . .
C C6 0.1179(3) 0.81217(14) 0.58683(12) 0.0213(5) Uani d 1 . .
C C2 0.3917(3) 0.77319(14) 0.55905(12) 0.0210(5) Uani d 1 . .
C C4 0.1507(3) 0.76232(13) 0.46154(12) 0.0197(5) Uani d 1 . .
C C5 0.0499(3) 0.79172(14) 0.51309(12) 0.0230(5) Uani d 1 . .
H H5A -0.064901 0.797654 0.497602 0.028 Uiso calc 1 . .
C C3 0.3220(3) 0.75341(13) 0.48505(12) 0.0200(5) Uani d 1 . .
H H3 0.390283 0.734150 0.451212 0.024 Uiso calc 1 . .
C C18 0.6214(3) 0.65161(16) 0.86930(14) 0.0321(6) Uani d 1 . .
H H18 0.723622 0.653666 0.901348 0.039 Uiso calc 1 . .
C C1 0.5782(3) 0.76154(14) 0.58532(13) 0.0222(5) Uani d 1 . .
C C9 0.0084(3) 0.84402(15) 0.64257(12) 0.0276(6) Uani d 1 . .
H H9A 0.055087 0.892055 0.662378 0.033 Uiso calc 1 . .
H H9B -0.103132 0.853814 0.615515 0.033 Uiso calc 1 . .
C C24 0.8896(3) 0.62984(15) 0.65083(14) 0.0296(6) Uani d 1 . .
H H24 0.878681 0.666884 0.612903 0.036 Uiso calc 1 . .
C C12 0.6777(3) 0.87091(15) 0.86120(14) 0.0314(6) Uani d 1 . .
H H12 0.713535 0.839412 0.902586 0.038 Uiso calc 1 . .
C C13 0.5463(3) 0.96915(15) 0.93411(13) 0.0282(6) Uani d 1 . .
C C25 0.9716(3) 0.52739(15) 0.56917(14) 0.0300(6) Uani d 1 . .
C C15 0.5490(3) 0.92528(15) 0.99926(14) 0.0338(6) Uani d 1 . .
H H15 0.581586 0.874619 0.998628 0.041 Uiso calc 1 . .
C C27 1.0491(3) 0.57265(16) 0.52123(15) 0.0371(7) Uani d 1 . .
H H27 1.082007 0.621709 0.536053 0.044 Uiso calc 1 . .
C C19 0.4951(3) 0.55267(15) 0.94203(15) 0.0334(6) Uani d 1 . .
C C26 0.9221(3) 0.45481(15) 0.54903(15) 0.0372(7) Uani d 1 . .
H H26 0.870154 0.424624 0.582048 0.045 Uiso calc 1 . .
C C16 0.4246(3) 0.67273(16) 0.77809(15) 0.0376(7) Uani d 1 . .
H H16 0.364760 0.692540 0.733537 0.045 Uiso calc 1 . .
C C17 0.3650(3) 0.62138(17) 0.82342(16) 0.0423(7) Uani d 1 . .
H H17 0.258214 0.599857 0.816573 0.051 Uiso calc 1 . .
C C10 0.6297(4) 0.91499(17) 0.74806(16) 0.0464(8) Uani d 1 . .
H H10 0.626816 0.920009 0.695449 0.056 Uiso calc 1 . .
C C23 0.9395(4) 0.52144(18) 0.70851(16) 0.0488(8) Uani d 1 . .
H H23 0.967695 0.470941 0.719140 0.059 Uiso calc 1 . .
C C14 0.4965(3) 1.04378(15) 0.93477(14) 0.0339(6) Uani d 1 . .
H H14 0.493361 1.073338 0.890931 0.041 Uiso calc 1 . .
C C22 0.8918(4) 0.57350(18) 0.75732(16) 0.0464(8) Uani d 1 . .
H H22 0.882198 0.564400 0.808420 0.056 Uiso calc 1 . .
C C11 0.5626(4) 0.96484(18) 0.79337(15) 0.0523(9) Uani d 1 . .
H H11 0.505677 1.009488 0.778094 0.063 Uiso calc 1 . .
C C20 0.3556(4) 0.54086(19) 0.97643(18) 0.0534(9) Uani d 1 . .
H H20 0.257538 0.568031 0.960793 0.064 Uiso calc 1 . .
C C21 0.6386(4) 0.51194(19) 0.96518(18) 0.0553(9) Uani d 1 . .
H H21 0.733335 0.519868 0.941355 0.066 Uiso calc 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'
O O 0.0106 0.0060 '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'
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
O4 Co1 O5 4_676 1_655 89.84(6) ?
O4 Co1 N3 4_676 . 86.17(7) ?
O4 Co1 N1 4_676 . 90.62(7) ?
O4 Co1 N5 4_676 . 88.28(7) ?
O1 Co1 O4 . 4_676 176.71(7) ?
O1 Co1 O5 . 1_655 92.20(7) ?
O1 Co1 N3 . . 92.08(8) ?
O1 Co1 N1 . . 86.64(7) ?
O1 Co1 N5 . . 94.46(7) ?
N3 Co1 O5 . 1_655 172.60(7) ?
N1 Co1 O5 . 1_655 94.52(8) ?
N1 Co1 N3 . . 91.75(8) ?
N1 Co1 N5 . . 178.90(8) ?
N5 Co1 O5 . 1_655 85.46(8) ?
N5 Co1 N3 . . 88.20(8) ?
C8 O4 Co1 . 4_475 129.77(15) ?
Co1 O5 H5 1_455 . 103.8 ?
C9 O5 Co1 . 1_455 132.81(13) ?
C9 O5 H5 . . 109.5 ?
C1 O1 Co1 . . 153.14(16) ?
C18 N3 Co1 . . 122.30(15) ?
C18 N3 C16 . . 104.9(2) ?
C16 N3 Co1 . . 130.92(17) ?
C12 N1 Co1 . . 123.20(18) ?
C12 N1 C10 . . 105.6(2) ?
C10 N1 Co1 . . 129.33(17) ?
C12 N2 C13 . . 127.1(2) ?
C12 N2 C11 . . 105.9(2) ?
C11 N2 C13 . . 127.0(2) ?
C24 N5 Co1 . . 120.63(18) ?
C24 N5 C22 . . 105.2(2) ?
C22 N5 Co1 . . 134.16(17) ?
C18 N4 C19 . . 125.8(2) ?
C18 N4 C17 . . 105.9(2) ?
C17 N4 C19 . . 128.2(2) ?
C24 N6 C25 . . 124.9(2) ?
C24 N6 C23 . . 107.0(2) ?
C23 N6 C25 . . 128.0(2) ?
O4 C8 C4 . . 115.5(2) ?
O3 C8 O4 . . 125.7(2) ?
O3 C8 C4 . . 118.81(19) ?
C6 C7 H7 . . 119.6 ?
C6 C7 C2 . . 120.8(2) ?
C2 C7 H7 . . 119.6 ?
C7 C6 C9 . . 120.08(19) ?
C5 C6 C7 . . 118.8(2) ?
C5 C6 C9 . . 121.13(19) ?
C7 C2 C1 . . 120.02(19) ?
C3 C2 C7 . . 119.79(19) ?
C3 C2 C1 . . 120.2(2) ?
C5 C4 C8 . . 121.02(19) ?
C3 C4 C8 . . 119.8(2) ?
C3 C4 C5 . . 119.14(19) ?
C6 C5 C4 . . 121.23(19) ?
C6 C5 H5A . . 119.4 ?
C4 C5 H5A . . 119.4 ?
C2 C3 H3 . . 119.9 ?
C4 C3 C2 . . 120.2(2) ?
C4 C3 H3 . . 119.9 ?
N3 C18 N4 . . 112.5(2) ?
N3 C18 H18 . . 123.8 ?
N4 C18 H18 . . 123.8 ?
O1 C1 C2 . . 114.4(2) ?
O2 C1 O1 . . 126.8(2) ?
O2 C1 C2 . . 118.8(2) ?
O5 C9 C6 . . 112.7(2) ?
O5 C9 H9A . . 109.1 ?
O5 C9 H9B . . 109.1 ?
C6 C9 H9A . . 109.1 ?
C6 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.8 ?
N5 C24 N6 . . 111.7(2) ?
N5 C24 H24 . . 124.1 ?
N6 C24 H24 . . 124.1 ?
N1 C12 N2 . . 112.1(2) ?
N1 C12 H12 . . 123.9 ?
N2 C12 H12 . . 123.9 ?
C15 C13 N2 . . 119.7(2) ?
C14 C13 N2 . . 120.4(2) ?
C14 C13 C15 . . 119.8(2) ?
C27 C25 N6 . . 118.7(2) ?
C26 C25 N6 . . 119.8(2) ?
C26 C25 C27 . . 121.4(2) ?
C13 C15 H15 . . 119.8 ?
C14 C15 C13 3_677 . 120.4(2) ?
C14 C15 H15 3_677 . 119.8 ?
C25 C27 H27 . . 120.1 ?
C25 C27 C26 . 3_766 119.9(2) ?
C26 C27 H27 3_766 . 120.1 ?
C20 C19 N4 . . 120.4(2) ?
C20 C19 C21 . . 119.8(3) ?
C21 C19 N4 . . 119.7(2) ?
C25 C26 C27 . 3_766 118.7(2) ?
C25 C26 H26 . . 120.6 ?
C27 C26 H26 3_766 . 120.6 ?
N3 C16 H16 . . 125.0 ?
C17 C16 N3 . . 110.1(2) ?
C17 C16 H16 . . 125.0 ?
N4 C17 H17 . . 126.7 ?
C16 C17 N4 . . 106.6(2) ?
C16 C17 H17 . . 126.7 ?
N1 C10 H10 . . 125.0 ?
C11 C10 N1 . . 109.9(2) ?
C11 C10 H10 . . 125.0 ?
N6 C23 H23 . . 127.1 ?
C22 C23 N6 . . 105.8(3) ?
C22 C23 H23 . . 127.1 ?
C13 C14 C15 . 3_677 119.8(2) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 3_677 . 120.1 ?
N5 C22 H22 . . 124.9 ?
C23 C22 N5 . . 110.2(2) ?
C23 C22 H22 . . 124.9 ?
N2 C11 H11 . . 126.8 ?
C10 C11 N2 . . 106.4(3) ?
C10 C11 H11 . . 126.8 ?
C19 C20 H20 . . 120.3 ?
C19 C20 C21 . 3_667 119.4(3) ?
C21 C20 H20 3_667 . 120.3 ?
C19 C21 C20 . 3_667 120.8(3) ?
C19 C21 H21 . . 119.6 ?
C20 C21 H21 3_667 . 119.6 ?
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 O4 4_676 2.0678(14) ?
Co1 O5 1_655 2.1988(16) ?
Co1 O1 . 2.0267(16) ?
Co1 N3 . 2.1562(19) ?
Co1 N1 . 2.115(2) ?
Co1 N5 . 2.115(2) ?
O4 C8 . 1.260(3) ?
O5 H5 . 0.8200 ?
O5 C9 . 1.427(3) ?
O3 C8 . 1.241(3) ?
O1 C1 . 1.260(3) ?
O2 C1 . 1.233(3) ?
N3 C18 . 1.304(3) ?
N3 C16 . 1.375(3) ?
N1 C12 . 1.312(3) ?
N1 C10 . 1.359(3) ?
N2 C12 . 1.343(3) ?
N2 C13 . 1.425(3) ?
N2 C11 . 1.377(3) ?
N5 C24 . 1.309(3) ?
N5 C22 . 1.363(3) ?
N4 C18 . 1.347(3) ?
N4 C19 . 1.422(3) ?
N4 C17 . 1.373(3) ?
N6 C24 . 1.340(3) ?
N6 C25 . 1.430(3) ?
N6 C23 . 1.364(3) ?
C8 C4 . 1.514(3) ?
C7 H7 . 0.9300 ?
C7 C6 . 1.391(3) ?
C7 C2 . 1.392(3) ?
C6 C5 . 1.387(3) ?
C6 C9 . 1.516(3) ?
C2 C3 . 1.391(3) ?
C2 C1 . 1.519(3) ?
C4 C5 . 1.400(3) ?
C4 C3 . 1.389(3) ?
C5 H5A . 0.9300 ?
C3 H3 . 0.9300 ?
C18 H18 . 0.9300 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C24 H24 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C15 . 1.383(3) ?
C13 C14 . 1.374(3) ?
C25 C27 . 1.373(3) ?
C25 C26 . 1.370(3) ?
C15 H15 . 0.9300 ?
C15 C14 3_677 1.380(3) ?
C27 H27 . 0.9300 ?
C27 C26 3_766 1.381(3) ?
C19 C20 . 1.363(4) ?
C19 C21 . 1.370(4) ?
C26 H26 . 0.9300 ?
C16 H16 . 0.9300 ?
C16 C17 . 1.339(4) ?
C17 H17 . 0.9300 ?
C10 H10 . 0.9300 ?
C10 C11 . 1.350(4) ?
C23 H23 . 0.9300 ?
C23 C22 . 1.350(4) ?
C14 H14 . 0.9300 ?
C22 H22 . 0.9300 ?
C11 H11 . 0.9300 ?
C20 H20 . 0.9300 ?
C20 C21 3_667 1.384(4) ?
C21 H21 . 0.9300 ?

_cod_database_fobs_code 2022085
