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_7250538
_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         'C15 H17 Cl N2 S'
_chemical_formula_sum            'C15 H17 Cl N2 S'
_chemical_formula_weight         292.81
_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     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2l2kmw
_audit_creation_date             2024-09-22
_audit_creation_method
;FinalCif V117 by Daniel Kratzert, Freiburg 2024,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2025-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.278(2)
_cell_length_b                   6.1225(4)
_cell_length_c                   20.5471(16)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.020
_cell_measurement_theta_min      2.931
_cell_volume                     3015.8(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker-AXS, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon II'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Charge-Integrating Pixel Array'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              fine-focus
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0743 after correction.
The Ratio of minimum to maximum transmission is 0.8463.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0341P)^2^+5.7305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2096
_reflns_number_total             2669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00382b2.cif
_cod_data_source_block           msu_sn23
_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/rss-feeds/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 

 Adding full bibliography for 7250536--7250544.cif.
;
_cod_original_cell_volume        3015.9(4)
_cod_database_code               7250538
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C15 \\sim C12-C15B
 with sigma of 0.02
 C12-C13 \\sim C12-C13B
 with sigma of 0.02
 C12-C14B \\sim C12-C14
 with sigma of 0.02
 C12-C14B \\sim C12-C14C
 with sigma of 0.02
 C12-C15B \\sim C12-C15C
 with sigma of 0.02
 C12-C13B \\sim C12-C13C
 with sigma of 0.02
 C13C-C12 \\sim C13-C12 \\sim C13B-C12 \\sim C15C-C12 \\sim C15-C12 \\sim
C15B-C12 \\sim C14B-C12 ~
 C14C-C12 \\sim C14-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C14B \\sim C14C: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C15 \\sim C15B \\sim C15C: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C13 \\sim C13B \\sim C13C: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 C13, C15, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13B, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13B, C14B, C15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13C, C14C, C15C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, H13A, H13B, H13C, C14, H14D, H14E, H14F, C15, H15A, H15B, H15C,
 C13B, H13D, H13E, H13F, C14B, H14A, H14B, H14C, C15B, H15D, H15E, H15F, C13C,
 H13G, H13H, H13I, C14C, H14G, H14H, H14I, C15C, H15G, H15H, H15I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C14)+Sof(H14D)+Sof(H14E)+
 Sof(H14F)+Sof(C15)+Sof(H15A)+Sof(H15B)+Sof(H15C)]+1*[Sof(C13B)+Sof(H13D)+
 Sof(H13E)+Sof(H13F)+Sof(C14B)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15B)+
 Sof(H15D)+Sof(H15E)+Sof(H15F)]+1*[Sof(C13C)+Sof(H13G)+Sof(H13H)+Sof(H13I)+
 Sof(C14C)+Sof(H14G)+Sof(H14H)+Sof(H14I)+Sof(C15C)+Sof(H15G)+Sof(H15H)+
 Sof(H15I)]=1 with esd of 0.0001
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(2)
 Sof(C13C)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C14C)=Sof(H14G)=Sof(H14H)=
 Sof(H14I)=Sof(C15C)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14D,H14E,H14F), C15(H15A,H15B,H15C), C13B(H13D,H13E,
 H13F), C14B(H14A,H14B,H14C), C15B(H15D,H15E,H15F), C13C(H13G,H13H,H13I),
 C14C(H14G,H14H,H14I), C15C(H15G,H15H,H15I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.992
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_shelx_res_checksum              10488