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_7249367
_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 Eu2 N4 O18, 2(H2 O), 3(O)'
_chemical_formula_sum            'C40 H28 Cl Eu2 N4 O23'
_chemical_formula_weight         1272.03
_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
_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                 101.443(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.492(3)
_cell_length_b                   12.6245(10)
_cell_length_c                   20.7562(16)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.041
_cell_measurement_theta_min      2.492
_cell_volume                     9372.2(13)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47815
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         2.418
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5328
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.7150. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0715P)^2^+145.5766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7172
_reflns_number_total             8256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00652f2.cif
_cod_data_source_block           eu-2_sx_sx_sx
_cod_depositor_comments
'Adding full bibliography for 7249367--7249368.cif.'
_cod_original_cell_volume        9372.2(12)
_cod_database_code               7249367
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.748
_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. Uiso/Uaniso restraints and constraints
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8
\\sim O9 \\sim O10 \\sim O11 \\sim O12: within 7.3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Eu1) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Free rotating group:
 O20(H20A,H20B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C28(H28), C29(H29), C30(H30), C35(H35), C38(H38), C39(H39), C40(H40)
;
_shelx_res_checksum              94545
_shelx_hkl_checksum              17050
_olex2_submission_special_instructions 'No special instructions were received'