Construction of a viologen-derived 2D material with photochromism, photoswitchable luminescence and inkless and erasable prints via sunlight irradiation
Li, Zhao-Hao; Xue, Li-Ping; Liu, Si-Rui; Wang, Si-Jin; CrystEngComm 23 (2021) 6315–6321; doi:10.1039/D1CE00900A

data_7243406
_publ_section_title
;
 Construction of a viologen-derived 2D material with photochromism,
 photoswitchable luminescence and inkless and erasable prints via sunlight
 irradiation
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6315
_journal_page_last               6321
_journal_paper_doi               10.1039/D1CE00900A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H14 N2 O6 S Zn'
_chemical_formula_sum            'C23 H14 N2 O6 S Zn'
_chemical_formula_weight         511.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-14
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.29(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.146(2)
_cell_length_b                   13.915(2)
_cell_length_c                   14.641(12)
_cell_measurement_reflns_used    3644
_cell_measurement_temperature    290.6(3)
_cell_measurement_theta_max      27.2950
_cell_measurement_theta_min      4.0380
_cell_volume                     2054.6(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      290.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     16.00  56.00   1.00   15.00    --  -13.49  38.00 -90.00   40
  2  \w    -62.00 -36.00   1.00   15.00    --  -13.49-178.00  60.00   26
  3  \w    -14.00  25.00   1.00   15.00    --  -13.49 -99.00-180.00   39
  4  \w     -2.00  78.00   1.00   15.00    --   14.89  57.00   0.00   80
  5  \w    -15.00  85.00   1.00   15.00    --   14.89  19.00 -60.00  100
  6  \w     -2.00  81.00   1.00   15.00    --   14.89  57.00  60.00   83
  7  \w    -17.00  54.00   1.00   15.00    --   14.89 -99.00 120.00   71
  8  \w    -17.00  54.00   1.00   15.00    --   14.89 -99.00-120.00   71
  9  \w    -20.00  54.00   1.00   15.00    --   14.89 -99.00   0.00   74
 10  \w     -4.00  84.00   1.00   15.00    --   14.89  38.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0386098000
_diffrn_orient_matrix_UB_12      -0.0319238000
_diffrn_orient_matrix_UB_13      0.0238284000
_diffrn_orient_matrix_UB_21      -0.0548359000
_diffrn_orient_matrix_UB_22      0.0082086000
_diffrn_orient_matrix_UB_23      -0.0334610000
_diffrn_orient_matrix_UB_31      0.0200658000
_diffrn_orient_matrix_UB_32      -0.0385231000
_diffrn_orient_matrix_UB_33      -0.0271227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28954
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.839
_diffrn_reflns_theta_min         3.159
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0277P)^2^+1.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3949
_reflns_number_total             4674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00900a2.cif
_cod_data_source_block           511-2
_cod_depositor_comments          'Adding full bibliography for 7243406.cif.'
_cod_original_cell_volume        2054.5(19)
_cod_database_code               7243406
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              29409
_shelx_hkl_checksum              15174
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.304