Rare-earth-based donor-acceptor metal-organic frameworks with low thermal quenching and dual emission mechanisms for high-temperature sensing.
Zhang, Da-Shuai; Zhang, Zhen-Wei; Wang, Wei; Liu, Xiao-Ting; Gao, Qiang; Pang, Jingjing; Zhang, Yong-Zheng; Geng, Longlong; Feng, Chuanqi; Gao, Yanyan; Sha, Sha; Ni, Ai-Yun; Li, Bin; Zhang, Xiuling; Hu, Hui; Chang, Ze; Materials horizons 12 (2025) 8537–8545; doi:10.1039/d5mh00689a

data_1576353
_publ_section_title
;
 Rare-earth-based donor-acceptor metal-organic frameworks with low thermal
 quenching and dual emission mechanisms for high-temperature sensing.
;
_journal_issue                   20
_journal_name_full               'Materials horizons'
_journal_page_first              8537
_journal_page_last               8545
_journal_paper_doi               10.1039/d5mh00689a
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C30 H18 N4 O7 Tb, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H23 N4 O7 Tb'
_chemical_formula_weight         806.52
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.487(6)
_cell_angle_beta                 96.165(7)
_cell_angle_gamma                94.917(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6431(15)
_cell_length_b                   10.1993(15)
_cell_length_c                   16.139(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.516
_cell_measurement_theta_min      4.609
_cell_volume                     1484.6(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17615
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.572
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.253
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.7788.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     1124
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0581P)^2^+4.1369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4929
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00689a2.cif
_cod_data_source_block           DZU-500(Tb)-Pyrene
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576353
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.321
_shelx_estimated_absorpt_t_min   0.245
_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. Restrained distances
 C32-C31 = C33-C32 = C34-C33 = C35-C34 = C36-C35 = C37-C36 = C38-C37 = C39-C38
 = C40-C39 = C41-C40 = C46-C41 = C46-C37 = C46-C45 = C45-C34 = C45-C44 = C44-
 C31 = C44-C43 = C43-C42 = C42-C41
 1.395 with sigma of 0.01
 C45-C33 \\sim C33-C31 \\sim C34-C32 \\sim C44-C32 \\sim C45-C31 \\sim C44-C34
 with sigma of 0.01
 C45-C35 \\sim C37-C35 \\sim C36-C34 \\sim C46-C36 \\sim C45-C37 \\sim C46-C34
 with sigma of 0.01
 C41-C37 \\sim C39-C37 \\sim C46-C38 \\sim C40-C38 \\sim C41-C39 \\sim C46-C40
 with sigma of 0.01
 C46-C44 \\sim C45-C41 \\sim C46-C42 \\sim C43-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.01
3. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46
 with sigma of 0.02
 C36A, C31A, C32A, C44A, C33A, C43A, C45A, C34A, C42A, C46A, C35A, C41A, C37A,
 C40A, C38A, C39A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Same fragment restrains
{C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46}
6. Others
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=0.5*(1-FVAR(2))
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(C45)=Sof(C46)=0.5*FVAR(2)
7.a Rotating group:
 O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29), C30(H30),
  C31A(H31A), C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43)
;
_shelx_res_checksum              58202
_olex2_submission_special_instructions 'No special instructions were received'