#------------------------------------------------------------------------------
#$Date: 2022-10-23 01:49:06 +0300 (Sun, 23 Oct 2022) $
#$Revision: 278723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711527.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_7711527
loop_
_publ_author_name
'Yang, Ming-Xing'
'Yan, Rong-Zhi'
'Chen, Lijuan'
'Lin, Shen'
_publ_section_title
;
 Five 3D Co(II)-MOFs constructed from 5-(2-methylimidazol-1-yl)
 isophthalic acid and different bis(imidazole) ligands and one of their
 derivatives as an efficient electrocatalyst for ORR
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02383K
_journal_year                    2022
_chemical_formula_moiety         'C36 H26 Co2 N8 O8'
_chemical_formula_sum            'C36 H26 Co2 N8 O8'
_chemical_formula_weight         816.51
_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           SHELXL-2018/3
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.134(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.064(2)
_cell_length_b                   14.736(3)
_cell_length_c                   15.222(3)
_cell_measurement_reflns_used    5309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.0251
_cell_volume                     1751.1(7)
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_collection       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13596
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       column
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0721P)²+0.2914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3555
_reflns_number_total             3975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02383k2.cif
_cod_data_source_block           C36H26Co2N8O8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1751.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711527
_shelx_shelxl_version_number     2018/3
_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.
;
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43270(3) 0.15494(2) 0.46422(2) 0.02656(11) Uani 1 1 d . . . . .
O1 O 0.1901(2) 0.19300(11) 0.47470(14) 0.0496(4) Uani 1 1 d . . . . .
O2 O 0.20919(17) 0.08974(9) 0.37870(12) 0.0382(3) Uani 1 1 d . . . . .
O3 O -0.2524(2) 0.16870(11) 0.51743(14) 0.0477(4) Uani 1 1 d . . . . .
O4 O -0.48134(18) 0.08411(10) 0.39874(13) 0.0429(3) Uani 1 1 d . . . . .
N1 N -0.3599(2) -0.08481(11) 0.16710(14) 0.0366(4) Uani 1 1 d . . . . .
N2 N -0.4286(2) -0.21284(11) 0.07491(13) 0.0358(4) Uani 1 1 d . . . . .
N3 N 0.7612(2) 0.10784(11) 0.81074(12) 0.0370(4) Uani 1 1 d . . . . .
N4 N 0.5752(2) 0.15125(10) 0.63379(12) 0.0310(3) Uani 1 1 d . . . . .
C1 C -0.0315(2) 0.08337(12) 0.37386(16) 0.0315(4) Uani 1 1 d . . . . .
C2 C -0.1035(2) 0.11213(12) 0.42213(16) 0.0311(4) Uani 1 1 d . . . . .
H2A H -0.047709 0.156276 0.478387 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2567(2) 0.07655(12) 0.38841(15) 0.0306(4) Uani 1 1 d . . . . .
C4 C -0.3391(2) 0.01054(13) 0.30497(16) 0.0352(4) Uani 1 1 d . . . . .
H4A H -0.441408 -0.014472 0.282157 0.042 Uiso 1 1 calc R U . . .
C5 C -0.2689(2) -0.01801(13) 0.25574(16) 0.0348(4) Uani 1 1 d . . . . .
C6 C -0.1156(2) 0.01755(13) 0.28941(16) 0.0355(4) Uani 1 1 d . . . . .
H6A H -0.069269 -0.002392 0.255857 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1333(2) 0.12558(14) 0.41258(16) 0.0339(4) Uani 1 1 d . . . . .
C8 C -0.3333(2) 0.11231(13) 0.44053(16) 0.0339(4) Uani 1 1 d . . . . .
C9 C -0.5241(3) -0.07477(15) 0.06667(17) 0.0432(5) Uani 1 1 d . . . . .
H9A H -0.593238 -0.023588 0.042607 0.052 Uiso 1 1 calc R U . . .
C10 C -0.5647(3) -0.15358(14) 0.01039(18) 0.0418(5) Uani 1 1 d . . . . .
H10A H -0.667903 -0.166160 -0.060647 0.050 Uiso 1 1 calc R U . . .
C11 C -0.3077(3) -0.16932(14) 0.16925(18) 0.0400(5) Uani 1 1 d . . . . .
C12 C -0.1413(4) -0.2091(2) 0.2655(2) 0.0899(12) Uani 1 1 d . . . . .
H12A H -0.144629 -0.273667 0.256133 0.135 Uiso 1 1 calc R U . . .
H12B H -0.120235 -0.195501 0.335043 0.135 Uiso 1 1 calc R U . . .
H12C H -0.051341 -0.183791 0.267720 0.135 Uiso 1 1 calc R U . . .
C13 C 1.0096(4) 0.09283(16) 1.0094(2) 0.0779(10) Uani 1 1 d . . . . .
H13A H 1.016959 0.155725 1.015771 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8744(4) -0.03859(16) 0.89627(19) 0.0729(10) Uani 1 1 d . . . . .
H14A H 0.790568 -0.065152 0.826313 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8844(3) 0.05265(14) 0.90704(16) 0.0426(5) Uani 1 1 d . . . . .
C16 C 0.6793(3) 0.18301(15) 0.80978(17) 0.0462(5) Uani 1 1 d . . . . .
H16A H 0.699280 0.210679 0.872063 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5641(3) 0.20862(14) 0.70034(17) 0.0428(5) Uani 1 1 d . . . . .
H17A H 0.489039 0.257360 0.674055 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6949(2) 0.09145(13) 0.70254(14) 0.0325(4) Uani 1 1 d . . . . .
H18B H 0.729048 0.044527 0.679903 0.039 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O4 Co1 O2 95.08(6) 1_655 . ?
O4 Co1 N4 116.59(7) 1_655 . ?
O2 Co1 N4 114.90(6) . . ?
O4 Co1 N2 107.03(7) 1_655 2 ?
O2 Co1 N2 117.70(6) . 2 ?
N4 Co1 N2 105.56(6) . 2 ?
C7 O2 Co1 104.67(12) . . ?
C8 O4 Co1 108.91(12) . 1_455 ?
C11 N1 C9 107.65(16) . . ?
C11 N1 C5 127.11(17) . . ?
C9 N1 C5 125.09(17) . . ?
C11 N2 C10 106.59(17) . . ?
C11 N2 Co1 128.21(14) . 2_545 ?
C10 N2 Co1 124.82(13) . 2_545 ?
C18 N3 C16 107.40(16) . . ?
C18 N3 C15 126.00(17) . . ?
C16 N3 C15 126.43(16) . . ?
C18 N4 C17 106.53(16) . . ?
C18 N4 Co1 126.28(12) . . ?
C17 N4 Co1 127.17(13) . . ?
C2 C1 C6 119.15(16) . . ?
C2 C1 C7 118.91(16) . . ?
C6 C1 C7 121.93(16) . . ?
C1 C2 C3 121.39(17) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 119.20(16) . . ?
C4 C3 C8 121.29(16) . . ?
C2 C3 C8 119.48(16) . . ?
C5 C4 C3 119.77(17) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.06(17) . . ?
C4 C5 N1 118.44(16) . . ?
C6 C5 N1 120.49(16) . . ?
C5 C6 C1 119.43(16) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
O1 C7 O2 122.47(17) . . ?
O1 C7 C1 119.80(17) . . ?
O2 C7 C1 117.73(17) . . ?
O3 C8 O4 124.09(17) . . ?
O3 C8 C3 119.02(17) . . ?
O4 C8 C3 116.84(16) . . ?
C10 C9 N1 106.44(19) . . ?
C10 C9 H9A 126.8 . . ?
N1 C9 H9A 126.8 . . ?
C9 C10 N2 109.11(19) . . ?
C9 C10 H10A 125.4 . . ?
N2 C10 H10A 125.4 . . ?
N2 C11 N1 110.21(18) . . ?
N2 C11 C12 124.96(19) . . ?
N1 C11 C12 124.80(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 119.5(2) . 3_757 ?
C15 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 3_757 . ?
C15 C14 C13 119.7(2) . 3_757 ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 3_757 . ?
C14 C15 C13 120.8(2) . . ?
C14 C15 N3 119.39(19) . . ?
C13 C15 N3 119.85(19) . . ?
C17 C16 N3 106.29(17) . . ?
C17 C16 H16A 126.9 . . ?
N3 C16 H16A 126.9 . . ?
C16 C17 N4 109.32(18) . . ?
C16 C17 H17A 125.3 . . ?
N4 C17 H17A 125.3 . . ?
N4 C18 N3 110.45(17) . . ?
N4 C18 H18B 124.8 . . ?
N3 C18 H18B 124.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 1.9797(13) 1_655 ?
Co1 O2 1.9953(14) . ?
Co1 N4 2.0124(16) . ?
Co1 N2 2.0302(16) 2 ?
O1 C7 1.235(3) . ?
O2 C7 1.275(2) . ?
O3 C8 1.233(2) . ?
O4 C8 1.266(2) . ?
N1 C11 1.344(3) . ?
N1 C9 1.379(3) . ?
N1 C5 1.438(2) . ?
N2 C11 1.322(3) . ?
N2 C10 1.380(3) . ?
N3 C18 1.352(2) . ?
N3 C16 1.375(3) . ?
N3 C15 1.433(2) . ?
N4 C18 1.316(2) . ?
N4 C17 1.377(2) . ?
C1 C2 1.384(2) . ?
C1 C6 1.391(3) . ?
C1 C7 1.500(2) . ?
C2 C3 1.385(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(2) . ?
C3 C8 1.507(2) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(3) . ?
C6 H6A 0.9300 . ?
C9 C10 1.345(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.482(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.374(3) . ?
C13 C14 1.396(3) 3_757 ?
C13 H13A 0.9300 . ?
C14 C15 1.351(3) . ?
C14 H14A 0.9300 . ?
C16 C17 1.351(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18B 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A O2 0.96 2.65 3.490(3) 146.9 2_545 yes
C16 H16A O3 0.93 2.63 3.535(3) 163.5 4_666 yes
C18 H18B O2 0.93 2.41 3.331(2) 172.2 3_656 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(3) . . . . ?
C7 C1 C2 C3 178.99(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C8 -177.88(17) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C8 C3 C4 C5 177.34(18) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 N1 -178.28(17) . . . . ?
C11 N1 C5 C4 -116.1(2) . . . . ?
C9 N1 C5 C4 59.0(3) . . . . ?
C11 N1 C5 C6 64.9(3) . . . . ?
C9 N1 C5 C6 -120.1(2) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
N1 C5 C6 C1 178.78(18) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C7 C1 C6 C5 -178.96(18) . . . . ?
Co1 O2 C7 O1 7.5(2) . . . . ?
Co1 O2 C7 C1 -172.84(14) . . . . ?
C2 C1 C7 O1 -9.8(3) . . . . ?
C6 C1 C7 O1 169.0(2) . . . . ?
C2 C1 C7 O2 170.59(17) . . . . ?
C6 C1 C7 O2 -10.7(3) . . . . ?
Co1 O4 C8 O3 6.4(3) 1_455 . . . ?
Co1 O4 C8 C3 -171.06(13) 1_455 . . . ?
C4 C3 C8 O3 177.41(19) . . . . ?
C2 C3 C8 O3 -4.5(3) . . . . ?
C4 C3 C8 O4 -5.0(3) . . . . ?
C2 C3 C8 O4 173.10(18) . . . . ?
C11 N1 C9 C10 -1.0(2) . . . . ?
C5 N1 C9 C10 -176.85(19) . . . . ?
N1 C9 C10 N2 0.6(3) . . . . ?
C11 N2 C10 C9 0.1(3) . . . . ?
Co1 N2 C10 C9 173.53(15) 2_545 . . . ?
C10 N2 C11 N1 -0.7(2) . . . . ?
Co1 N2 C11 N1 -173.89(13) 2_545 . . . ?
C10 N2 C11 C12 177.0(3) . . . . ?
Co1 N2 C11 C12 3.9(4) 2_545 . . . ?
C9 N1 C11 N2 1.1(2) . . . . ?
C5 N1 C11 N2 176.82(18) . . . . ?
C9 N1 C11 C12 -176.7(3) . . . . ?
C5 N1 C11 C12 -0.9(4) . . . . ?
C13 C14 C15 C13 1.2(6) 3_757 . . . ?
C13 C14 C15 N3 -177.8(3) 3_757 . . . ?
C14 C13 C15 C14 -1.2(6) 3_757 . . . ?
C14 C13 C15 N3 177.8(3) 3_757 . . . ?
C18 N3 C15 C14 -38.0(4) . . . . ?
C16 N3 C15 C14 136.8(3) . . . . ?
C18 N3 C15 C13 142.9(3) . . . . ?
C16 N3 C15 C13 -42.3(4) . . . . ?
C18 N3 C16 C17 0.9(3) . . . . ?
C15 N3 C16 C17 -174.6(2) . . . . ?
N3 C16 C17 N4 -0.9(3) . . . . ?
C18 N4 C17 C16 0.5(3) . . . . ?
Co1 N4 C17 C16 178.86(15) . . . . ?
C17 N4 C18 N3 0.1(2) . . . . ?
Co1 N4 C18 N3 -178.28(12) . . . . ?
C16 N3 C18 N4 -0.7(2) . . . . ?
C15 N3 C18 N4 174.92(19) . . . . ?
