Chain-based fluorescent TbIII metal–organic framework with good stability as a blue-shift and turn-on sensor toward H2PO4−
Xu, Shi-Xian; Lu, Na; Wang, Li; Liu, Sui-Jun; CrystEngComm 27 (2025) 415–420; doi:10.1039/D4CE01073F

data_7249653
_publ_section_title
;
 Chain-based fluorescent TbIII metal--organic framework with good
 stability as a blue-shift and turn-on sensor toward H2PO4&#x2212;
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              415
_journal_page_last               420
_journal_paper_doi               10.1039/D4CE01073F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C60 H32 N6 O16 S3 Tb3'
_chemical_formula_sum            'C60 H32 N6 O16 S3 Tb3'
_chemical_formula_weight         1665.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.758(2)
_cell_angle_beta                 95.709(2)
_cell_angle_gamma                102.086(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7857(5)
_cell_length_b                   18.8668(11)
_cell_length_c                   20.7919(13)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.86
_cell_volume                     3018.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44107
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.818
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.7682.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5728
_refine_diff_density_max         4.589
_refine_diff_density_min         -2.938
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13756
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0824P)^2^+14.5809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10392
_reflns_number_total             13756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01073f2.cif
_cod_data_source_block           JXUST-52
_cod_depositor_comments          'Adding full bibliography for 7249653.cif.'
_cod_database_code               7249653
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.689
_shelx_estimated_absorpt_t_min   0.629
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O13 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) = Uanis(O14)
3. Rigid body (RIGU) restrains
 O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C25(H25), C24(H24), C23(H23), C26(H26), C30(H30), C32(H32),
  C35(H35), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45),
 C46(H46), C50(H50), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              53736
_shelx_hkl_checksum              54870
_shelx_fab_checksum              53923
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'