An exceptional water stable terbium-based metal–organic framework for selective detection of pesticides
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; RSC Advances 14 (2024) 35220–35226; doi:10.1039/D4RA06622G

data_7249551
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0231P)^2^+16.5478P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.710
_shelx_res_checksum              89846
_shelx_hkl_checksum              70339