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_1576352
_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 H16 Eu N4 O6, 0.5(C16 H10)'
_chemical_formula_sum            'C38 H21 Eu N4 O6'
_chemical_formula_weight         781.55
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-06 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                72.008(8)
_cell_angle_beta                 78.487(8)
_cell_angle_gamma                79.532(7)
_cell_formula_units_Z            2
_cell_length_a                   9.612(3)
_cell_length_b                   10.220(3)
_cell_length_c                   15.860(5)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      24.814
_cell_measurement_theta_min      2.179
_cell_volume                     1439.9(8)
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2024)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_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      193.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7220
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        22.997
_diffrn_reflns_theta_max         22.997
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'Turbo X-Ray Source (TXS)'
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_target            Mo
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.0262
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.3092.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.198
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     1124
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+24.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.2913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2843
_reflns_number_total             3917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00689a2.cif
_cod_data_source_block           DZU-500(Eu)-Pyrene-2D
_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               1576352
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Restrained distances
 C13-C12 = C12-C11 = C10-C11 = C3-C4 = C5-C4 = C6-C5 = C16-C15
 1.39 with sigma of 0.01
 C13-C11 = C12-C10 = C3-C5 = C4-C6
 2.4 with sigma of 0.01
 C15-C6 = C3-C16
 2.4 with sigma of 0.01
 C16-C13 = C15-C10
 2.4 with sigma of 0.01
2. Restrained planarity
 C9A, C4A, C5A, C3A, C6A, C2A, C15A, C16A, C7A, C1A, C13A, C10A, C8A, C14A,
 C12A, C11A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C1 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C9A \\sim C4A \\sim C5A \\sim C3A \\sim C6A \\sim C2A \\sim C15A \\sim C16A
\\sim C7A \\sim C1A \\sim C13A \\sim C10A \\sim C8A \\sim C14A \\sim C12A \\sim
C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(C6) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C4, C5, C10, C16, C6, C7, C8, C9, C11, C12, C14, C1, C2, C3, C15, C13} sigma
for 1-2: 0.02, 1-3: 0.04
as in
{C4A, C5A, C10A, C16A, C6A, C7A, C8A, C9A, C11A, C12A, C14A, C1A, C2A, C3A,
C15A, C13A}
6. Others
 Fixed Sof: C4A(0.25) H4A(0.25) C5A(0.25) H5A(0.25) C10A(0.25) C16A(0.25)
 C6A(0.25) C7A(0.25) H7A(0.25) C8A(0.25) H8A(0.25) C9A(0.25) H9A(0.25)
 C11A(0.25) H11A(0.25) C12A(0.25) H12A(0.25) C14A(0.25) H14A(0.25) C1A(0.25)
 H1A(0.25) C2A(0.25) H2A(0.25) C3A(0.25) C15A(0.25) C13A(0.25) C4(0.25)
 H4(0.25) C5(0.25) H5(0.25) C10(0.25) C16(0.25) C6(0.25) C7(0.25) H7(0.25)
 C8(0.25) H8(0.25) C9(0.25) H9(0.25) C11(0.25) H11(0.25) C12(0.25) H12(0.25)
 C14(0.25) H14(0.25) C1(0.25) H1(0.25) C2(0.25) H2(0.25) C3(0.25) C15(0.25)
 C13(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C31(H31), C46(H46), C34(H34), C33(H33), C45(H45), C19(H19),
 C41(H41), C40(H40), C38(H38), C25(H25), C24(H24), C32(H32), C26(H26), C18(H18),
  C17(H17), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A),
 C12A(H12A), C14A(H14A), C1A(H1A), C2A(H2A), C4(H4), C5(H5), C7(H7), C8(H8),
 C9(H9), C11(H11), C12(H12), C14(H14), C1(H1), C2(H2)
7.b Fitted hexagon refined as free rotating group:
 C10A(C16A,C6A,C7A,C8A,C9A), C14A(C1A,C2A,C3A,C15A,C13A), C10(C16,C6,C7,C8,C9),
  C14(C1,C2,C3,C15,C13)
;
_shelx_res_checksum              76654
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU