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#$Date: 2023-03-29 02:00:25 +0300 (Wed, 29 Mar 2023) $
#$Revision: 282098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712687.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_7712687
loop_
_publ_author_name
'Cao, Qing-Wei'
'Yue, Tian-Cai'
'Dong, Qing-Wei'
'Ma, Qi-Chao'
'Xie, Ze-Bei'
'Wang, Duo-Zhi'
'Wang, Lu-Lu'
_publ_section_title
;
 Effective detection of Ag+, Hg2+ and dye adsorption properties studies of
 Ln-MOFs based on benzimidazole carboxylic acid ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00579H
_journal_year                    2023
_chemical_formula_sum            'C30 H18 Ce Cl N4 O8'
_chemical_formula_weight         738.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.0751(16)
_cell_length_b                   5.1932(3)
_cell_length_c                   15.8942(8)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.46
_cell_volume                     2729.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20189
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.083
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_min         2.564
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0369
_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)+(0.0544P)²+23.5159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2220
_reflns_number_total             2418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00579h2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712687
_shelx_shelxl_version_number     2014/7
_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   0.711
_shelx_estimated_absorpt_t_max   0.711
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.74239(9) 0.4881(7) 0.4560(2) 0.0555(9) Uani 0.5 1 d . . P . .
C1 C 0.53197(16) 0.1962(10) 0.6276(3) 0.0243(11) Uani 1 1 d . . . . .
C2 C 0.56593(16) 0.2936(9) 0.5743(3) 0.0245(11) Uani 1 1 d . . . . .
C3 C 0.55928(15) 0.5016(9) 0.5217(3) 0.0238(11) Uani 1 1 d . . . . .
H3 H 0.5342 0.5820 0.5174 0.029 Uiso 1 1 calc R U . . .
C4 C 0.59154(15) 0.5842(10) 0.4758(3) 0.0236(10) Uani 1 1 d . . . . .
C5 C 0.62999(15) 0.4764(10) 0.4860(3) 0.0244(11) Uani 1 1 d . . . . .
C6 C 0.63715(16) 0.2673(11) 0.5387(3) 0.0303(12) Uani 1 1 d . . . . .
H6 H 0.6626 0.1923 0.5449 0.036 Uiso 1 1 calc R U . . .
C7 C 0.60416(16) 0.1778(10) 0.5813(3) 0.0283(12) Uani 1 1 d . . . . .
H7 H 0.6074 0.0349 0.6161 0.034 Uiso 1 1 calc R U . . .
C8 C 0.63299(15) 0.7881(10) 0.3901(3) 0.0251(11) Uani 1 1 d . . . . .
C9 C 0.64874(15) 0.9577(10) 0.3256(3) 0.0267(11) Uani 1 1 d . . . . .
C10 C 0.68842(17) 0.9041(12) 0.3019(4) 0.0394(14) Uani 1 1 d . . . . .
H10 H 0.7024 0.7714 0.3290 0.047 Uiso 1 1 calc R U . . .
C11 C 0.70767(18) 1.0415(13) 0.2395(4) 0.0464(16) Uani 1 1 d . . . . .
H11 H 0.7337 0.9968 0.2240 0.056 Uiso 1 1 calc R U . . .
C12 C 0.68813(18) 1.2421(13) 0.2013(4) 0.0414(14) Uani 1 1 d . . . . .
H12 H 0.7008 1.3375 0.1600 0.050 Uiso 1 1 calc R U . . .
C13 C 0.64927(16) 1.3027(11) 0.2243(3) 0.0329(13) Uani 1 1 d . . . . .
H13 H 0.6364 1.4414 0.1981 0.040 Uiso 1 1 calc R U . . .
C14 C 0.62868(15) 1.1669(10) 0.2845(3) 0.0259(11) Uani 1 1 d . . . . .
C15 C 0.58517(16) 1.2547(11) 0.2935(3) 0.0271(11) Uani 1 1 d . . . . .
Ce1 Ce 0.5000 0.68100(7) 0.7500 0.02036(16) Uani 1 2 d S T P . .
N1 N 0.59488(13) 0.7764(8) 0.4160(3) 0.0255(9) Uani 1 1 d . . . . .
H1 H 0.5754 0.8735 0.3982 0.031 Uiso 1 1 calc R U . . .
N2 N 0.65461(13) 0.6097(9) 0.4325(3) 0.0279(10) Uani 1 1 d . . . . .
H2 H 0.6801 0.5825 0.4270 0.034 Uiso 1 1 calc R U . . .
O1 O 0.53374(11) -0.0317(7) 0.6527(2) 0.0374(9) Uani 1 1 d . . . . .
O2 O 0.50398(10) 0.3510(7) 0.6444(2) 0.0277(8) Uani 1 1 d . . . . .
O3 O 0.55927(11) 1.1252(8) 0.3341(2) 0.0356(9) Uani 1 1 d . . . . .
O4 O 0.57428(11) 1.4555(7) 0.2562(2) 0.0328(9) Uani 1 1 d . . . . .
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 C1 O2 124.5(5) . . ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C7 120.9(5) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 119.6(4) . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C3 C4 N1 131.7(5) . . ?
C3 C4 C5 122.0(5) . . ?
N1 C4 C5 106.3(4) . . ?
N2 C5 C6 132.1(5) . . ?
N2 C5 C4 106.1(4) . . ?
C6 C5 C4 121.7(5) . . ?
C7 C6 C5 115.8(5) . . ?
C7 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
C6 C7 C2 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
N1 C8 N2 108.0(4) . . ?
N1 C8 C9 126.9(5) . . ?
N2 C8 C9 125.1(5) . . ?
C10 C9 C14 117.2(5) . . ?
C10 C9 C8 115.0(5) . . ?
C14 C9 C8 127.8(5) . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 123.0(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C9 118.4(5) . . ?
C13 C14 C15 113.3(5) . . ?
C9 C14 C15 128.2(5) . . ?
O4 C15 O3 119.4(5) . . ?
O4 C15 C14 118.0(5) . . ?
O3 C15 C14 122.5(5) . . ?
O4 C15 Ce1 61.6(3) . 5_676 ?
O3 C15 Ce1 61.4(3) . 5_676 ?
C14 C15 Ce1 158.1(3) . 5_676 ?
O2 Ce1 O2 89.11(17) 2_656 . ?
O2 Ce1 O1 87.68(13) 2_656 2_666 ?
O2 Ce1 O1 155.84(12) . 2_666 ?
O2 Ce1 O1 155.84(12) 2_656 1_565 ?
O2 Ce1 O1 87.68(13) . 1_565 ?
O1 Ce1 O1 104.57(19) 2_666 1_565 ?
O2 Ce1 O3 88.28(13) 2_656 6_576 ?
O2 Ce1 O3 126.30(12) . 6_576 ?
O1 Ce1 O3 77.54(12) 2_666 6_576 ?
O1 Ce1 O3 74.53(14) 1_565 6_576 ?
O2 Ce1 O3 126.30(12) 2_656 5_676 ?
O2 Ce1 O3 88.28(13) . 5_676 ?
O1 Ce1 O3 74.53(13) 2_666 5_676 ?
O1 Ce1 O3 77.54(12) 1_565 5_676 ?
O3 Ce1 O3 133.55(19) 6_576 5_676 ?
O2 Ce1 O4 76.11(12) 2_656 5_676 ?
O2 Ce1 O4 81.08(12) . 5_676 ?
O1 Ce1 O4 74.90(12) 2_666 5_676 ?
O1 Ce1 O4 126.85(12) 1_565 5_676 ?
O3 Ce1 O4 148.69(12) 6_576 5_676 ?
O3 Ce1 O4 50.53(12) 5_676 5_676 ?
O2 Ce1 O4 81.08(12) 2_656 6_576 ?
O2 Ce1 O4 76.11(12) . 6_576 ?
O1 Ce1 O4 126.85(12) 2_666 6_576 ?
O1 Ce1 O4 74.90(12) 1_565 6_576 ?
O3 Ce1 O4 50.53(12) 6_576 6_576 ?
O3 Ce1 O4 148.69(12) 5_676 6_576 ?
O4 Ce1 O4 147.81(17) 5_676 6_576 ?
O2 Ce1 C15 89.18(14) 2_656 6_576 ?
O2 Ce1 C15 100.27(14) . 6_576 ?
O1 Ce1 C15 103.62(14) 2_666 6_576 ?
O1 Ce1 C15 67.90(14) 1_565 6_576 ?
O3 Ce1 C15 26.08(13) 6_576 6_576 ?
O3 Ce1 C15 143.85(14) 5_676 6_576 ?
O4 Ce1 C15 165.23(13) 5_676 6_576 ?
O4 Ce1 C15 25.42(14) 6_576 6_576 ?
O2 Ce1 C15 100.27(14) 2_656 5_676 ?
O2 Ce1 C15 89.18(14) . 5_676 ?
O1 Ce1 C15 67.90(14) 2_666 5_676 ?
O1 Ce1 C15 103.62(14) 1_565 5_676 ?
O3 Ce1 C15 143.85(14) 6_576 5_676 ?
O3 Ce1 C15 26.08(13) 5_676 5_676 ?
O4 Ce1 C15 25.42(13) 5_676 5_676 ?
O4 Ce1 C15 165.23(13) 6_576 5_676 ?
C15 Ce1 C15 166.8(2) 6_576 5_676 ?
C8 N1 C4 109.6(4) . . ?
C8 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C8 N2 C5 109.9(4) . . ?
C8 N2 H2 125.0 . . ?
C5 N2 H2 125.0 . . ?
C1 O1 Ce1 139.7(3) . 1_545 ?
C1 O2 Ce1 131.0(3) . . ?
C15 O3 Ce1 92.5(3) . 5_676 ?
C15 O4 Ce1 93.0(3) . 5_676 ?
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
C1 O1 1.249(6) . ?
C1 O2 1.260(6) . ?
C1 C2 1.511(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.402(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.384(7) . ?
C4 C5 1.395(7) . ?
C5 N2 1.379(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.337(7) . ?
C8 N2 1.341(7) . ?
C8 C9 1.457(7) . ?
C9 C10 1.403(8) . ?
C9 C14 1.423(7) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.519(7) . ?
C15 O4 1.248(6) . ?
C15 O3 1.277(6) . ?
C15 Ce1 2.903(5) 5_676 ?
Ce1 O2 2.405(3) 2_656 ?
Ce1 O2 2.405(3) . ?
Ce1 O1 2.439(3) 2_666 ?
Ce1 O1 2.439(4) 1_565 ?
Ce1 O3 2.552(4) 6_576 ?
Ce1 O3 2.552(4) 5_676 ?
Ce1 O4 2.556(4) 5_676 ?
Ce1 O4 2.556(4) 6_576 ?
Ce1 C15 2.903(5) 6_576 ?
Ce1 C15 2.903(5) 5_676 ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Ce1 2.439(3) 1_545 ?
O3 Ce1 2.552(4) 5_676 ?
O4 Ce1 2.556(3) 5_676 ?
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
O1 C1 C2 C3 157.3(5) . . . . ?
O2 C1 C2 C3 -23.4(7) . . . . ?
O1 C1 C2 C7 -25.1(7) . . . . ?
O2 C1 C2 C7 154.3(5) . . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 N1 177.2(5) . . . . ?
C2 C3 C4 C5 -4.6(7) . . . . ?
C3 C4 C5 N2 -178.3(5) . . . . ?
N1 C4 C5 N2 0.4(5) . . . . ?
C3 C4 C5 C6 4.7(8) . . . . ?
N1 C4 C5 C6 -176.6(5) . . . . ?
N2 C5 C6 C7 -177.5(5) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C5 C6 C7 C2 -1.8(8) . . . . ?
C3 C2 C7 C6 1.9(8) . . . . ?
C1 C2 C7 C6 -175.7(5) . . . . ?
N1 C8 C9 C10 -170.9(5) . . . . ?
N2 C8 C9 C10 7.2(8) . . . . ?
N1 C8 C9 C14 8.7(9) . . . . ?
N2 C8 C9 C14 -173.2(5) . . . . ?
C14 C9 C10 C11 -1.7(9) . . . . ?
C8 C9 C10 C11 177.9(6) . . . . ?
C9 C10 C11 C12 2.3(11) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C13 C14 C9 1.1(9) . . . . ?
C12 C13 C14 C15 -174.9(5) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
C8 C9 C14 C13 -179.6(5) . . . . ?
C10 C9 C14 C15 175.4(5) . . . . ?
C8 C9 C14 C15 -4.2(9) . . . . ?
C13 C14 C15 O4 -9.6(7) . . . . ?
C9 C14 C15 O4 174.8(5) . . . . ?
C13 C14 C15 O3 167.1(5) . . . . ?
C9 C14 C15 O3 -8.4(8) . . . . ?
C13 C14 C15 Ce1 73.3(11) . . . 5_676 ?
C9 C14 C15 Ce1 -102.3(10) . . . 5_676 ?
N2 C8 N1 C4 -0.7(6) . . . . ?
C9 C8 N1 C4 177.7(5) . . . . ?
C3 C4 N1 C8 178.7(5) . . . . ?
C5 C4 N1 C8 0.2(6) . . . . ?
N1 C8 N2 C5 1.0(6) . . . . ?
C9 C8 N2 C5 -177.4(5) . . . . ?
C6 C5 N2 C8 175.7(5) . . . . ?
C4 C5 N2 C8 -0.8(6) . . . . ?
O2 C1 O1 Ce1 -9.4(9) . . . 1_545 ?
C2 C1 O1 Ce1 169.8(4) . . . 1_545 ?
O1 C1 O2 Ce1 97.7(6) . . . . ?
C2 C1 O2 Ce1 -81.6(5) . . . . ?
O4 C15 O3 Ce1 21.8(5) . . . 5_676 ?
C14 C15 O3 Ce1 -154.9(4) . . . 5_676 ?
O3 C15 O4 Ce1 -21.7(5) . . . 5_676 ?
C14 C15 O4 Ce1 155.1(4) . . . 5_676 ?
