UV and X-ray dual-induced photochromism in a benzophenone-based metal–organic framework for inkless erasable printing
Zhang, Le-Tian; Fu, Zi-Xuan; Yin, Jia-Cheng; Liu, Ming; Zhang, Yin-Qiang; Lan, Lan; Li, Na; Bu, Xian-He; CrystEngComm 25 (2023) 4019–4023; doi:10.1039/D3CE00398A

data_7246926
_publ_section_title
;
 UV and X-ray dual-induced photochromism in a benzophenone-based
 metal--organic framework for inkless erasable printing
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4019
_journal_page_last               4023
_journal_paper_doi               10.1039/D3CE00398A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C37 H19 N O21 Zn4'
_chemical_formula_sum            'C37 H19 N O21 Zn4'
_chemical_formula_weight         1075.01
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2021-09-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                115.459(5)
_cell_angle_beta                 93.033(4)
_cell_angle_gamma                91.808(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8670(5)
_cell_length_b                   12.0062(7)
_cell_length_c                   13.1276(6)
_cell_measurement_reflns_used    28574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      151.62
_cell_measurement_theta_min      8.99
_cell_volume                     1399.63(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28574
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.810
_diffrn_reflns_theta_min         4.495
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                10392
_reflns_number_total             10641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00398a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246926--7246927.cif.'
_cod_database_code               7246926
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.64(3)
 0.36(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C11(H11), C14(H14), C17(H17), C20(H20), C23(H23),
 C25(H25), C28(H28), C31(H31), C34(H34), C35(H35)
4.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33589
_shelx_hkl_checksum              11621
_shelx_fab_checksum              35312
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'