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#$Date: 2023-09-05 22:35:41 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246885.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_7246885
loop_
_publ_author_name
'Muthukumar, Pandi'
'Arunkumar, Gunasekaran'
'Pannipara, Mehboobali'
'Al-Sehemi, Abdullah G.'
'Moon, Dohyun'
'Anthony, Savarimuthu Philip'
_publ_section_title
;
 Water coordinated Co-MOFs with 1D/2D network structure and highly
 enhanced electrocatalytic OER activity
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4058
_journal_page_last               4063
_journal_paper_doi               10.1039/D3CE00393K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H14 Co N2 O5'
_chemical_formula_sum            'C18 H14 Co N2 O5'
_chemical_formula_weight         397.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6550(19)
_cell_length_b                   16.355(3)
_cell_length_c                   11.069(2)
_cell_measurement_reflns_used    54501
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1632.1(6)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0491
_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)+(0.0986P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3642
_reflns_number_total             4121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00393k2.cif
_cod_data_source_block           SPA641
_cod_depositor_comments
'Adding full bibliography for 7246884--7246885.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246885
_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.
;
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.30050(3) 0.46154(2) 0.63022(2) 0.01323(14) Uani 1 1 d . . . . .
O1 O 0.37298(16) 0.38034(10) 0.52489(14) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.20378(17) 0.39827(11) 0.32625(16) 0.0287(4) Uani 1 1 d . . . . .
O3 O 0.77933(16) 0.12906(10) 0.26472(14) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.57623(17) 0.09431(10) 0.10553(15) 0.0228(3) Uani 1 1 d . . . . .
O5 O 0.20199(18) 0.52951(9) 0.46343(16) 0.0198(3) Uani 1 1 d D . . . .
H1O5 H 0.1106(17) 0.5517(15) 0.452(3) 0.030 Uiso 1 1 d D U . . .
H2O5 H 0.192(3) 0.4917(14) 0.400(2) 0.030 Uiso 1 1 d D U . . .
N1 N 0.51866(19) 0.48390(12) 0.75666(17) 0.0169(4) Uani 1 1 d . . . . .
N2 N 0.2755(2) 0.56207(11) 0.74398(18) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.3174(2) 0.36661(12) 0.40401(19) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.4002(2) 0.30551(12) 0.35275(18) 0.0145(4) Uani 1 1 d . . . . .
C3 C 0.5487(2) 0.28855(15) 0.4219(2) 0.0256(5) Uani 1 1 d . . . . .
H3 H 0.596758 0.313933 0.502282 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6267(2) 0.23459(15) 0.3735(2) 0.0244(5) Uani 1 1 d . . . . .
H4 H 0.727913 0.224918 0.419782 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5558(2) 0.19472(12) 0.25659(18) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.4077(2) 0.21219(13) 0.18666(19) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.359261 0.185991 0.107060 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3309(2) 0.26784(13) 0.2333(2) 0.0184(4) Uani 1 1 d . . . . .
H7 H 0.231617 0.280274 0.184095 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6417(2) 0.13630(12) 0.20585(18) 0.0146(4) Uani 1 1 d . . . . .
C9 C 0.6360(2) 0.43898(15) 0.7597(2) 0.0240(5) Uani 1 1 d . . . . .
H9 H 0.624699 0.401582 0.692338 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7734(3) 0.44548(17) 0.8582(3) 0.0298(5) Uani 1 1 d . . . . .
H10 H 0.853693 0.413025 0.858170 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7890(3) 0.50093(17) 0.9566(2) 0.0290(5) Uani 1 1 d . . . . .
H11 H 0.880916 0.507014 1.024361 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6689(3) 0.54721(14) 0.9544(2) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.677660 0.584767 1.020994 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5345(2) 0.53768(11) 0.8525(2) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.3994(2) 0.58426(12) 0.84235(19) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.3981(3) 0.64709(14) 0.9269(2) 0.0258(5) Uani 1 1 d . . . . .
H15 H 0.485074 0.661160 0.996055 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2673(3) 0.68836(15) 0.9077(3) 0.0325(6) Uani 1 1 d . . . . .
H16 H 0.264145 0.731071 0.963466 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1417(3) 0.66648(15) 0.8063(3) 0.0328(6) Uani 1 1 d . . . . .
H17 H 0.052065 0.694561 0.790782 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1493(3) 0.60236(15) 0.7273(2) 0.0265(5) Uani 1 1 d . . . . .
H18 H 0.062598 0.586527 0.659296 0.032 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 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3354 0.7855 '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
O1 Co1 O5 88.97(6) . . ?
O1 Co1 N1 91.53(7) . . ?
O5 Co1 N1 122.08(7) . . ?
O1 Co1 N2 165.47(7) . . ?
O5 Co1 N2 89.98(7) . . ?
N1 Co1 N2 76.78(7) . . ?
O1 Co1 O3 94.78(7) . 4_566 ?
O5 Co1 O3 148.78(6) . 4_566 ?
N1 Co1 O3 88.85(7) . 4_566 ?
N2 Co1 O3 93.62(7) . 4_566 ?
O1 Co1 O4 100.12(6) . 4_566 ?
O5 Co1 O4 89.69(6) . 4_566 ?
N1 Co1 O4 146.49(6) . 4_566 ?
N2 Co1 O4 94.37(7) . 4_566 ?
O3 Co1 O4 59.13(6) 4_566 4_566 ?
C1 O1 Co1 127.74(13) . . ?
C8 O3 Co1 92.89(12) . 4_665 ?
C8 O4 Co1 87.54(12) . 4_665 ?
Co1 O5 H1O5 116.7(18) . . ?
Co1 O5 H2O5 102.3(18) . . ?
H1O5 O5 H2O5 109.0(17) . . ?
C9 N1 C13 118.84(19) . . ?
C9 N1 Co1 123.89(15) . . ?
C13 N1 Co1 116.33(15) . . ?
C18 N2 C14 118.68(19) . . ?
C18 N2 Co1 125.93(16) . . ?
C14 N2 Co1 115.38(14) . . ?
O2 C1 O1 126.36(18) . . ?
O2 C1 C2 118.10(18) . . ?
O1 C1 C2 115.54(17) . . ?
C3 C2 C7 118.95(18) . . ?
C3 C2 C1 120.34(18) . . ?
C7 C2 C1 120.66(17) . . ?
C4 C3 C2 120.66(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.23(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.18(18) . . ?
C4 C5 C8 119.53(18) . . ?
C6 C5 C8 121.25(17) . . ?
C7 C6 C5 120.56(18) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.34(18) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O3 C8 O4 120.44(18) . . ?
O3 C8 C5 119.26(18) . . ?
O4 C8 C5 120.30(18) . . ?
N1 C9 C10 122.6(2) . . ?
N1 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 121.6(2) . . ?
N1 C13 C14 115.37(19) . . ?
C12 C13 C14 123.05(19) . . ?
N2 C14 C15 121.5(2) . . ?
N2 C14 C13 115.23(18) . . ?
C15 C14 C13 123.2(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 118.9(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N2 C18 C17 122.5(2) . . ?
N2 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
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 O1 2.0485(14) . ?
Co1 O5 2.0716(16) . ?
Co1 N1 2.1023(19) . ?
Co1 N2 2.1365(18) . ?
Co1 O3 2.1614(15) 4_566 ?
Co1 O4 2.2747(16) 4_566 ?
O1 C1 1.271(2) . ?
O2 C1 1.239(2) . ?
O3 C8 1.259(2) . ?
O4 C8 1.266(2) . ?
O5 H1O5 0.920(10) . ?
O5 H2O5 0.916(10) . ?
N1 C9 1.340(3) . ?
N1 C13 1.344(3) . ?
N2 C18 1.338(3) . ?
N2 C14 1.348(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.391(3) . ?
C5 C8 1.500(3) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.480(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
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
O5 H1O5 O4 0.920(10) 1.822(12) 2.730(2) 169(3) 2 yes
O5 H2O5 O2 0.916(10) 1.754(13) 2.633(2) 160(3) . 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
Co1 O1 C1 O2 -2.7(3) . . . . ?
Co1 O1 C1 C2 177.25(13) . . . . ?
O2 C1 C2 C3 158.8(2) . . . . ?
O1 C1 C2 C3 -21.2(3) . . . . ?
O2 C1 C2 C7 -18.6(3) . . . . ?
O1 C1 C2 C7 161.43(19) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C3 C4 C5 C8 -179.8(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C8 C5 C6 C7 -178.35(19) . . . . ?
C5 C6 C7 C2 -1.7(3) . . . . ?
C3 C2 C7 C6 2.3(3) . . . . ?
C1 C2 C7 C6 179.71(18) . . . . ?
Co1 O3 C8 O4 0.2(2) 4_665 . . . ?
Co1 O3 C8 C5 179.67(15) 4_665 . . . ?
Co1 O4 C8 O3 -0.22(19) 4_665 . . . ?
Co1 O4 C8 C5 -179.65(16) 4_665 . . . ?
C4 C5 C8 O3 -5.5(3) . . . . ?
C6 C5 C8 O3 172.09(19) . . . . ?
C4 C5 C8 O4 173.9(2) . . . . ?
C6 C5 C8 O4 -8.5(3) . . . . ?
C13 N1 C9 C10 0.3(4) . . . . ?
Co1 N1 C9 C10 -168.19(19) . . . . ?
N1 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C9 N1 C13 C12 -0.4(3) . . . . ?
Co1 N1 C13 C12 168.90(16) . . . . ?
C9 N1 C13 C14 -179.50(19) . . . . ?
Co1 N1 C13 C14 -10.2(2) . . . . ?
C11 C12 C13 N1 0.6(3) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C18 N2 C14 C15 0.7(3) . . . . ?
Co1 N2 C14 C15 -177.90(16) . . . . ?
C18 N2 C14 C13 -178.88(19) . . . . ?
Co1 N2 C14 C13 2.5(2) . . . . ?
N1 C13 C14 N2 5.0(3) . . . . ?
C12 C13 C14 N2 -174.1(2) . . . . ?
N1 C13 C14 C15 -174.63(19) . . . . ?
C12 C13 C14 C15 6.3(3) . . . . ?
N2 C14 C15 C16 -1.2(3) . . . . ?
C13 C14 C15 C16 178.4(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C14 N2 C18 C17 0.7(3) . . . . ?
Co1 N2 C18 C17 179.20(18) . . . . ?
C16 C17 C18 N2 -1.7(4) . . . . ?
