Viologen-based Ln-MOF material with photochromicity and photoluminescence for anticounterfeiting
Cui, Wen-Bo; Huang, Li; Shen, Yuan; Yu, Xiao-Yang; Li, Zi-Yi; Zhang, Hong; CrystEngComm 26 (2024) 5877–5882; doi:10.1039/D4CE00652F

data_7249368
_publ_section_title
;
 Viologen-based Ln-MOF material with photochromicity and photoluminescence
 for anticounterfeiting
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5877
_journal_page_last               5882
_journal_paper_doi               10.1039/D4CE00652F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 Cl N4 O18 Tb2, 3(H2 O), 3(O)'
_chemical_formula_sum            'C40 H30 Cl N4 O24 Tb2'
_chemical_formula_weight         1303.97
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.468(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.461(3)
_cell_length_b                   12.5228(9)
_cell_length_c                   20.6904(14)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.428
_cell_volume                     9258.5(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1685
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39508
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.114
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_min         2.360
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       block
_exptl_crystal_F_000             5096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.517
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0830P)^2^+60.9937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6356
_reflns_number_total             8184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00652f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7249367--7249368.cif.'
_cod_database_code               7249368
_shelx_shelxl_version_number     2016/4
_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.a Free rotating group:
 O23(H23A,H23B), O21(H21A,H21B), O22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27),
  C28(H28), C29(H29), C31(H31), C35(H35), C36(H36), C37(H37), C39(H39)
;
_shelx_res_checksum              74559
_shelx_hkl_checksum              8282
_olex2_submission_special_instructions 'No special instructions were received'