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#$Date: 2024-11-06 04:16:55 +0200 (Wed, 06 Nov 2024) $
#$Revision: 295790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249551.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_7249551
loop_
_publ_author_name
'Liu, Ching-Ping'
'Lin, Ting-En'
'Chiang, Jung-Chang'
'Chen, Bo-Jhen'
'Chien, Po-Hsiu'
'Chien, Su-Ying'
'Lee, Gene-Hsiang'
'Liu, Yen-Hsiang'
'Lu, Kuang-Lieh'
_publ_section_title
;
 An exceptional water stable terbium-based metal--organic framework for
 selective detection of pesticides
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              35220
_journal_page_last               35226
_journal_paper_doi               10.1039/D4RA06622G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C34 H36 N2 O15 Tb2'
_chemical_formula_weight         1030.49
_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   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-08-20 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0656(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9401(7)
_cell_length_b                   11.5274(5)
_cell_length_c                   18.6602(7)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.23
_cell_volume                     3647.3(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker APEX4'
_computing_publication_material  'Bruker APEX4'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_T_max  0.6042
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.094
_refine_diff_density_max         2.370
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+16.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4908
_reflns_number_total             5309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra06622g2.cif
_cod_data_source_block           ic22483
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7249551
_shelx_shelxl_version_number     2019/1
_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   0.585
_shelx_estimated_absorpt_t_max   0.710
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
Tb1 Tb 0.49823(2) 0.55931(2) 0.39741(2) 0.00812(5) Uani 1 1 d . . . . .
O1 O 0.58687(13) 0.5136(2) 0.33946(13) 0.0138(4) Uani 1 1 d D . . . .
O2 O 0.58931(15) 0.5584(2) 0.22436(14) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.9253(2) 0.8909(3) 0.38621(19) 0.0426(8) Uani 1 1 d . U . . .
O4 O 0.93090(17) 0.8257(2) 0.50070(15) 0.0248(6) Uani 1 1 d . U . . .
O5 O 0.57867(17) 0.4350(2) 0.49124(17) 0.0261(6) Uani 1 1 d . U . . .
O6 O 0.60570(15) 0.3230(2) 0.59212(14) 0.0200(5) Uani 1 1 d . U . . .
O7 O 0.52623(16) 0.7423(2) 0.34908(14) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.69480(19) 0.6226(3) 0.32916(18) 0.0140(6) Uani 1 1 d . . . . .
C2 C 0.7298(2) 0.6810(3) 0.28277(18) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.706912 0.676723 0.229188 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7979(2) 0.7453(4) 0.3150(2) 0.0260(8) Uani 1 1 d . U . . .
H3 H 0.821237 0.785833 0.283387 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8322(2) 0.7505(4) 0.3933(2) 0.0244(8) Uani 1 1 d . U . . .
C5 C 0.7985(2) 0.6898(3) 0.43950(19) 0.0228(8) Uani 1 1 d . . . . .
H5A H 0.822422 0.692065 0.493031 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7302(2) 0.6262(3) 0.40760(18) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.707352 0.584842 0.439298 0.021 Uiso 1 1 calc R U . . .
C7 C 0.61794(19) 0.5615(3) 0.29403(18) 0.0125(6) Uani 1 1 d . . . . .
C8 C 0.9015(3) 0.8281(4) 0.4295(2) 0.0301(9) Uani 1 1 d . U . . .
C9 C 0.6873(2) 0.3018(3) 0.5158(2) 0.0200(7) Uani 1 1 d . U . . .
C10 C 0.6980(2) 0.3222(3) 0.4462(2) 0.0221(7) Uani 1 1 d . U . . .
H10 H 0.662725 0.371179 0.409674 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7392(2) 0.2300(4) 0.5693(2) 0.0230(7) Uani 1 1 d . U . . .
H11 H 0.731503 0.216569 0.616601 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6194(2) 0.3566(3) 0.5338(2) 0.0202(7) Uani 1 1 d . . . . .
N1 N 0.5561(3) 0.9333(3) 0.3671(2) 0.0347(9) Uani 1 1 d . U . . .
C13 C 0.5183(3) 0.8380(4) 0.3726(3) 0.0416(11) Uani 1 1 d . U . . .
H13 H 0.480401 0.844830 0.397877 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5997(5) 0.9388(7) 0.3131(5) 0.0330(14) Uani 0.552(5) 1 d . . P A 1
H14A H 0.574482 0.997807 0.274114 0.040 Uiso 0.552(5) 1 calc R U P A 1
H14B H 0.594764 0.862969 0.287030 0.040 Uiso 0.552(5) 1 calc R U P A 1
C15 C 0.6852(7) 0.9675(12) 0.3466(8) 0.065(3) Uani 0.552(5) 1 d . . P A 1
H15A H 0.709330 0.969285 0.306456 0.097 Uiso 0.552(5) 1 calc R U P A 1
H15B H 0.691111 1.043628 0.371246 0.097 Uiso 0.552(5) 1 calc R U P A 1
H15C H 0.711441 0.908476 0.384192 0.097 Uiso 0.552(5) 1 calc R U P A 1
C16 C 0.5223(6) 1.0432(7) 0.3827(6) 0.0376(16) Uani 0.552(5) 1 d . . P A 1
H16A H 0.465993 1.032438 0.377424 0.045 Uiso 0.552(5) 1 calc R U P A 1
H16B H 0.526165 1.103724 0.346458 0.045 Uiso 0.552(5) 1 calc R U P A 1
C17 C 0.5681(7) 1.0785(10) 0.4620(9) 0.071(3) Uani 0.552(5) 1 d . . P A 1
H17A H 0.546935 1.151568 0.474135 0.107 Uiso 0.552(5) 1 calc R U P A 1
H17B H 0.563722 1.018079 0.497359 0.107 Uiso 0.552(5) 1 calc R U P A 1
H17C H 0.623651 1.089076 0.466519 0.107 Uiso 0.552(5) 1 calc R U P A 1
C14' C 0.6324(7) 0.9242(9) 0.3586(7) 0.0330(14) Uani 0.448(5) 1 d . . P A 2
H14C H 0.640502 0.843009 0.345508 0.040 Uiso 0.448(5) 1 calc R U P A 2
H14D H 0.672862 0.941900 0.407931 0.040 Uiso 0.448(5) 1 calc R U P A 2
C15' C 0.6449(9) 1.0016(15) 0.3003(10) 0.065(3) Uani 0.448(5) 1 d . . P A 2
H15D H 0.698266 0.989991 0.298085 0.097 Uiso 0.448(5) 1 calc R U P A 2
H15E H 0.606195 0.983417 0.250751 0.097 Uiso 0.448(5) 1 calc R U P A 2
H15F H 0.638615 1.082492 0.313290 0.097 Uiso 0.448(5) 1 calc R U P A 2
C16' C 0.5667(7) 1.0389(9) 0.4207(8) 0.0376(16) Uani 0.448(5) 1 d . . P A 2
H16C H 0.555752 1.016406 0.467442 0.045 Uiso 0.448(5) 1 calc R U P A 2
H16D H 0.621523 1.068266 0.435034 0.045 Uiso 0.448(5) 1 calc R U P A 2
C17' C 0.5100(9) 1.1309(12) 0.3791(10) 0.071(3) Uani 0.448(5) 1 d . . P A 2
H17D H 0.515384 1.199113 0.411736 0.107 Uiso 0.448(5) 1 calc R U P A 2
H17E H 0.521513 1.152673 0.333032 0.107 Uiso 0.448(5) 1 calc R U P A 2
H17F H 0.456003 1.101019 0.365311 0.107 Uiso 0.448(5) 1 calc R U P A 2
O8 O 0.5234(8) 0.2754(10) 0.2462(7) 0.113(5) Uani 0.5 1 d D U P B -1
H8B H 0.537(3) 0.298(5) 0.2061(16) 0.169 Uiso 0.5 1 d D U P C -1
H8A H 0.545(5) 0.327(2) 0.2836(15) 0.169 Uiso 0.5 1 d D U P D -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'
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'
Tb Tb -0.1723 4.1537 '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 Tb1 O2 83.47(8) . 2_655 ?
O1 Tb1 O3 103.11(12) . 3_445 ?
O2 Tb1 O3 73.94(11) 2_655 3_445 ?
O1 Tb1 O4 104.01(9) . 7_666 ?
O2 Tb1 O4 145.51(10) 2_655 7_666 ?
O3 Tb1 O4 133.99(11) 3_445 7_666 ?
O1 Tb1 O5 81.82(9) . . ?
O2 Tb1 O5 141.77(10) 2_655 . ?
O3 Tb1 O5 75.37(12) 3_445 . ?
O4 Tb1 O5 72.57(11) 7_666 . ?
O1 Tb1 O6 150.57(8) . 5_666 ?
O2 Tb1 O6 77.41(9) 2_655 5_666 ?
O3 Tb1 O6 92.93(12) 3_445 5_666 ?
O4 Tb1 O6 80.84(10) 7_666 5_666 ?
O5 Tb1 O6 126.55(9) . 5_666 ?
O1 Tb1 O7 76.09(9) . . ?
O2 Tb1 O7 78.06(9) 2_655 . ?
O3 Tb1 O7 151.87(11) 3_445 . ?
O4 Tb1 O7 71.47(9) 7_666 . ?
O5 Tb1 O7 131.18(10) . . ?
O6 Tb1 O7 78.18(9) 5_666 . ?
O1 Tb1 O5 160.09(8) . 5_666 ?
O2 Tb1 O5 112.56(9) 2_655 5_666 ?
O3 Tb1 O5 71.97(11) 3_445 5_666 ?
O4 Tb1 O5 69.87(9) 7_666 5_666 ?
O5 Tb1 O5 78.27(10) . 5_666 ?
O6 Tb1 O5 48.94(8) 5_666 5_666 ?
O7 Tb1 O5 117.58(9) . 5_666 ?
O1 Tb1 C12 174.09(9) . 5_666 ?
O2 Tb1 C12 94.38(10) 2_655 5_666 ?
O3 Tb1 C12 81.50(12) 3_445 5_666 ?
O4 Tb1 C12 74.72(11) 7_666 5_666 ?
O5 Tb1 C12 103.09(10) . 5_666 ?
O6 Tb1 C12 23.93(9) 5_666 5_666 ?
O7 Tb1 C12 98.08(10) . 5_666 ?
O5 Tb1 C12 25.03(9) 5_666 5_666 ?
C7 O1 Tb1 138.0(2) . . ?
C7 O2 Tb1 162.9(2) . 2_655 ?
C8 O3 Tb1 136.5(3) . 3 ?
C8 O4 Tb1 141.1(3) . 7_666 ?
C12 O5 Tb1 171.3(3) . . ?
C12 O5 Tb1 82.9(2) . 5_666 ?
Tb1 O5 Tb1 101.73(10) . 5_666 ?
C12 O6 Tb1 106.1(2) . 5_666 ?
C13 O7 Tb1 126.7(3) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C7 120.8(3) . . ?
C2 C1 C7 119.5(3) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 C4 120.2(4) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 C8 121.0(4) . . ?
C5 C4 C8 119.0(3) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C1 120.2(3) . . ?
O2 C7 O1 124.3(3) . . ?
O2 C7 C1 118.9(3) . . ?
O1 C7 C1 116.8(3) . . ?
O3 C8 O4 125.2(4) . . ?
O3 C8 C4 117.4(4) . . ?
O4 C8 C4 117.4(4) . . ?
C11 C9 C10 120.3(3) . . ?
C11 C9 C12 119.3(3) . . ?
C10 C9 C12 120.4(3) . . ?
C11 C10 C9 119.3(3) 7_656 . ?
C10 C11 C9 120.4(3) 7_656 . ?
O6 C12 O5 121.9(3) . . ?
O6 C12 C9 117.8(3) . . ?
O5 C12 C9 120.2(3) . . ?
O6 C12 Tb1 49.94(17) . 5_666 ?
O5 C12 Tb1 72.1(2) . 5_666 ?
C9 C12 Tb1 167.3(2) . 5_666 ?
C13 N1 C14' 119.0(5) . . ?
C13 N1 C14 119.7(5) . . ?
C13 N1 C16 116.6(5) . . ?
C14 N1 C16 116.4(6) . . ?
C13 N1 C16' 124.5(6) . . ?
C14' N1 C16' 102.0(7) . . ?
O7 C13 N1 127.5(4) . . ?
N1 C14 C15 115.3(9) . . ?
N1 C16 C17 107.5(8) . . ?
N1 C14' C15' 114.7(10) . . ?
C17' C16' N1 107.6(10) . . ?
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
Tb1 O1 2.258(2) . ?
Tb1 O2 2.302(2) 2_655 ?
Tb1 O3 2.312(3) 3_445 ?
Tb1 O4 2.325(3) 7_666 ?
Tb1 O5 2.356(3) . ?
Tb1 O6 2.365(2) 5_666 ?
Tb1 O7 2.411(3) . ?
Tb1 O5 2.846(3) 5_666 ?
Tb1 C12 2.968(3) 5_666 ?
O1 C7 1.282(4) . ?
O2 C7 1.233(4) . ?
O3 C8 1.258(5) . ?
O4 C8 1.260(5) . ?
O5 C12 1.265(4) . ?
O6 C12 1.253(4) . ?
O7 C13 1.212(5) . ?
C1 C6 1.393(4) . ?
C1 C2 1.397(5) . ?
C1 C7 1.496(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.390(5) . ?
C4 C5 1.392(5) . ?
C4 C8 1.501(6) . ?
C5 C6 1.385(5) . ?
C9 C11 1.393(5) . ?
C9 C10 1.394(5) . ?
C9 C12 1.505(5) . ?
C10 C11 1.387(5) 7_656 ?
N1 C13 1.312(6) . ?
N1 C14' 1.432(11) . ?
N1 C14 1.465(9) . ?
N1 C16 1.475(9) . ?
N1 C16' 1.548(12) . ?
C14 C15 1.493(15) . ?
C16 C17 1.496(16) . ?
C14' C15' 1.480(17) . ?
C16' C17' 1.498(19) . ?
