Lanthanide metal–organic frameworks as multifunctional sensors for chemicals and temperature
Lin, Yang; Zhang, Wenxi; Lv, Yanjie; Zhao, Yihe; Cui, Hongtao; Sun, Jing; Li, Xiao; Zhou, Dongling; Su, Zhongmin; CrystEngComm 27 (2025) 4351–4359; doi:10.1039/D5CE00382B

data_7250542
_publ_section_title
;
 Lanthanide metal--organic frameworks as multifunctional sensors for
 chemicals and temperature
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4351
_journal_page_last               4359
_journal_paper_doi               10.1039/D5CE00382B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C23 H11 N3 O11 Tb'
_chemical_formula_sum            'C23 H13 N3 O11 Tb'
_chemical_formula_weight         666.28
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4888(14)
_cell_length_b                   10.0261(4)
_cell_length_c                   27.1521(13)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    298.04
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.49
_cell_volume                     6790.6(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.04
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43793
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_min         3.001
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6027
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0390
_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/[\s^2^(Fo^2^)+(0.0463P)^2^+44.3884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4861
_reflns_number_total             6027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00382b2.cif
_cod_data_source_block           CUST-923
_cod_depositor_comments
'Adding full bibliography for 7250536--7250544.cif.'
_cod_database_code               7250542
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C3(H3A), C8(H8), C10(H10), C12(H12), C14(H14),
 C20(H20), C22(H22), C23(H23)
;
_shelx_res_checksum              98149
_shelx_fab_checksum              14645
_olex2_submission_special_instructions 'No special instructions were received'