A multifunctional material of a terbium-based metal-organic framework showing fluorescence detection of Hg<sup>2+</sup> and proton conductivity.
Xiong, Tian-Zheng; Wang, Miao-Miao; Ren, Tai-Lin; Hu, Jun-Jie; Cao, Chen; Wen, He-Rui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6188–6194; doi:10.1039/d4dt03385j

data_7718290
_publ_section_title
;
 A multifunctional material of a terbium-based metal-organic framework
 showing fluorescence detection of Hg<sup>2+</sup> and proton
 conductivity.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6188
_journal_page_last               6194
_journal_paper_doi               10.1039/d4dt03385j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C44.3 H20 O18.3 S4 Tb2, 2[C4H12N], 1[C5H11NO], 3[H2O]'
_chemical_formula_sum            'C57.3 H61 N3 O22.3 S4 Tb2'
_chemical_formula_weight         1594.62
_chemical_name_systematic
{[(CH3CH2)2NH2]2[Tb2(TTDI)2(H2O)1.7(HCOOH)0.3].DEF.3H2O}n
_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
_audit_creation_date             2025-02-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.500(2)
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                106.134(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0640(2)
_cell_length_b                   17.7683(4)
_cell_length_c                   19.6561(4)
_cell_measurement_reflns_used    32001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7590
_cell_measurement_theta_min      2.0730
_cell_volume                     3562.48(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (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(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46353
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.987
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.87
_exptl_transmission_factor_min   0.76
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     454
_refine_ls_restrained_S_all      1.800
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+12.6241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11034
_reflns_number_total             12519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03385j2.cif
_cod_data_source_block           tb-mof_sq
_cod_depositor_comments          'Adding full bibliography for 7718290.cif.'
_cod_original_cell_volume        3562.48(13)
_cod_original_formula_sum        'C57.30 H61 N3 O22.30 S4 Tb2'
_cod_database_code               7718290
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6B = O6-H6A
 0.936 with sigma of 0.002
 O20-C19
 1.4 with sigma of 0.01
 O20-O6A
 2.1 with sigma of 0.01
 H20_$4-O20_$4
 0.9 with sigma of 0.01
 S2A-C20
 1.721 with sigma of 0.01
 S2A-C21
 1.679 with sigma of 0.01
 C22A-C21
 1.523 with sigma of 0.01
 C20-C15
 1.475 with sigma of 0.01
 S2_$1-C20
 1.721 with sigma of 0.01
 S2-C21
 1.679 with sigma of 0.01
 C21_$1-C21
 1.348 with sigma of 0.01
 C22-C21
 1.523 with sigma of 0.01
 C22-C20
 1.514 with sigma of 0.01
 C9-C4
 1.475 with sigma of 0.01
 S1A-C9
 1.721 with sigma of 0.01
 S1A-C10
 1.679 with sigma of 0.01
 C11A-C10
 1.523 with sigma of 0.01
 C9-C11
 1.512 with sigma of 0.01
 C11-C10
 1.513 with sigma of 0.01
 S1-C10
 1.675 with sigma of 0.01
 S1-C11_$2
 2.73 with sigma of 0.01
 C32A-C31
 1.512 with sigma of 0.01
 C32-C31
 1.512 with sigma of 0.01
 S3A-C34 = S3-C33
 1.679 with sigma of 0.01
 C33-C32A = C34-C32
 1.513 with sigma of 0.01
 S3A-C31 = S3-C31
 1.721 with sigma of 0.01
 C34-C33
 1.348 with sigma of 0.01
 C35A-C34 = C35-C33
 1.523 with sigma of 0.01
 S4A-C33 = S4-C34
 1.675 with sigma of 0.01
 S4A-C36 = S4-C36
 1.717 with sigma of 0.01
 C36-C35 = C36-C35A
 1.514 with sigma of 0.01
 C31-C34
 2.418 with sigma of 0.01
 C31-C33
 2.377 with sigma of 0.01
 C33-C36
 2.416 with sigma of 0.01
 C34-C36
 2.377 with sigma of 0.01
 O6A-C19
 1.2 with sigma of 0.01
 C22-S2
 2.879 with sigma of 0.01
 C22A-S2A
 2.879 with sigma of 0.01
 C20-C21
 2.377 with sigma of 0.01
 C21_$1-C20
 2.418 with sigma of 0.01
 C21-C20_$1
 2.416 with sigma of 0.01
 C21-C20
 2.377 with sigma of 0.01
 S2_$1-C21
 2.591 with sigma of 0.01
 C22-C21_$1
 2.395 with sigma of 0.01
 C21_$1-S2
 2.588 with sigma of 0.01
 C22_$1-C21
 2.405 with sigma of 0.01
 C9-C10_$2
 2.377 with sigma of 0.01
 C10-C9
 2.416 with sigma of 0.01
 C10-C9_$2
 2.377 with sigma of 0.01
 C11-S1
 2.879 with sigma of 0.01
 S1A-C11A
 2.89 with sigma of 0.01
 S1A-C10_$2
 2.591 with sigma of 0.01
 C10-C11A_$2
 2.395 with sigma of 0.01
 C10-S1A_$2
 2.588 with sigma of 0.01
 C11A-C10_$2
 2.405 with sigma of 0.01
 S1A-C11A_$2
 2.727 with sigma of 0.01
 C11A-S1A_$2
 2.73 with sigma of 0.01
 C32-C31 \\sim C32A-C31
 with sigma of 0.02
 C35-C36 \\sim C35A-C36
 with sigma of 0.02
 S3-C31 \\sim S3A-C31
 with sigma of 0.02
 C32-S4 \\sim C32A-S4A
 with sigma of 0.04
 C35-S3 \\sim C35A-S3A
 with sigma of 0.04
 S3A-C31 \\sim S3-C31
 with sigma of 0.02
 C32A-C31 \\sim C32-C31
 with sigma of 0.02
 S4-C36 \\sim S4A-C36
 with sigma of 0.02
 C36-C35A \\sim C36-C35
 with sigma of 0.02
 S2-C20 \\sim S2A-C20
 with sigma of 0.02
 C22-S2 \\sim C22A-S2A
 with sigma of 0.04
 S1-C9 \\sim S1A-C9
 with sigma of 0.02
 C11-S1 \\sim C11A-S1A
 with sigma of 0.04
3. Restrained planarity
 C32, S4, C35, S3, C34, C33
 with sigma of 0.1
 C32A, S4A, C35A, S3A
 with sigma of 0.1
 C36, C35, S4, C34, C33, S3, C31, C32
 with sigma of 0.1
 C36, C35A, S4A, S3A, C31, C32A
 with sigma of 0.1
 C20, C22, C21, S2
 with sigma of 0.1
 C20, S2A, C21, C22A
 with sigma of 0.1
 C21_$1, C21, C22, S2_$1, C22_$1, S2
 with sigma of 0.1
 C22A_$1, S2A, S2A_$1, C22A, C21_$1, C21
 with sigma of 0.1
 S1A, C11A_$2, C10_$2, C10, C11A, S1A_$2
 with sigma of 0.02
 S1_$2, C11, S1, C11_$2
 with sigma of 0.02
 S1, C10, C11, C9
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C19 \\sim O20 \\sim O6A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C34 \\sim C35A \\sim S4 \\sim C32 \\sim S3A: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
C33 \\sim S4A \\sim C35 \\sim C32A \\sim S3: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
C15 \\sim C20 \\sim C22 \\sim S2A \\sim C21 \\sim C22A \\sim S2: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9 \\sim C11 \\sim S1A \\sim C11A \\sim S1: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
C20 \\sim C22 \\sim S2A \\sim C21 \\sim C22A \\sim S2: within 4A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 4A
C10 \\sim C11A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C41 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O6 \\sim O6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C19 \\sim O20: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(S2A) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(S2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C22A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C32A)=Sof(H32A)=Sof(S4A)=Sof(C35A)=Sof(H35A)=Sof(S3A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(S4)=Sof(C35)=Sof(H35)=Sof(S3)=FVAR(1)
 Sof(S2A)=Sof(C22A)=Sof(H22A)=1-FVAR(2)
 Sof(C22)=Sof(H22)=Sof(S2)=FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(S1A)=1-FVAR(3)
 Sof(C11)=Sof(H11)=Sof(S1)=FVAR(3)
 Fixed Sof: O6A(0.3) C19(0.3) H19(0.3) O20(0.3) H20(0.3) O6(0.7) H6A(0.7)
 H6B(0.7)
6.a Riding coordinates:
 O20(H20), O6(H6A,H6B)
6.b Rotating group:
 O3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C35(H35), C11(H11), C22(H22), C25(H25), C38(H38), C40(H40), C7(H7),
 C30(H30), C42(H42), C18(H18), C28(H28), C5(H5), C3(H3), C14(H14), C16(H16),
 C32A(H32A), C35A(H35A), C22A(H22A), C11A(H11A), C19(H19)
;
_shelx_res_checksum              84272
_shelx_hkl_checksum              37225
_shelx_fab_checksum              97446
_platon_squeeze_special_details
;
A solvent mask was calculated and 323 electrons were 
found in a volume of 1716\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H12N], 1[C5H11NO], 3[H2O] per formula unit 
which account for 324 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'