Photosalient effect and reversible photochromic photoluminescence driven by cascade [2 + 2] cycloaddition reaction and water adsorption in a 0D hybrid metal halide.
Chen, Chudong; Li, Ziquan; Xiao, Yonghong; Ye, Chenghao; Wei, Jianwu; Zeng, Ruosheng; Pang, Qi; Luo, Binbin; Chemical science 16 (2025) 13731–13740; doi:10.1039/d5sc03344f

data_1574919
_publ_section_title
;
 Photosalient effect and reversible photochromic photoluminescence driven
 by cascade [2 + 2] cycloaddition reaction and water adsorption in a 0D
 hybrid metal halide.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              13731
_journal_page_last               13740
_journal_paper_doi               10.1039/d5sc03344f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Cl5 In, 2(C13 H12 N)'
_chemical_formula_sum            'C26 H24 Cl5 In N2'
_chemical_formula_weight         656.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2024-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.408(2)
_cell_angle_beta                 98.221(3)
_cell_angle_gamma                105.005(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5802(5)
_cell_length_b                   9.2837(3)
_cell_length_c                   18.2358(3)
_cell_measurement_reflns_used    7081
_cell_measurement_temperature    293(4)
_cell_measurement_theta_max      69.7700
_cell_measurement_theta_min      5.0190
_cell_volume                     1367.56(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.947
_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    -25.00  28.00   0.50    0.66    --    0.00 -57.00  60.00  106
  2  \w    -75.00 -49.00   0.50    0.66    --    0.00 -57.00 -30.00   52
  3  \w    -21.00  28.00   0.50    0.66    --    0.00 -57.00-180.00   98
  4  \w    -88.00 -46.00   0.50    0.66    --    0.00 -57.00-180.00   84
  5  \w    -88.00 -52.00   0.50    0.66    --    0.00 -57.00  60.00   72
  6  \w      4.00  50.00   0.50    2.65    --   87.20 -82.00 -30.00   92
  7  \w     33.00 122.00   0.50    2.65    --   87.20 -82.00-150.00  178
  8  \w      0.00 117.00   0.50    2.65    --   87.20 -61.00 -30.00  234
  9  \w     65.00 125.00   0.50    2.65    --   87.20  30.00-150.00  120
 10  \w     37.00 121.00   0.50    2.65    --   87.20 -82.00 120.00  168
 11  \w    138.00 171.00   0.50    2.65    --   87.20  30.00-150.00   66
 12  \w    100.00 165.00   0.50    2.65    --   87.20  45.00 -90.00  130
 13  \w    104.00 170.00   0.50    2.65    --   87.20  45.00-120.00  132
 14  \w     61.00 117.00   0.50    2.65    --   87.20 -61.00-150.00  112
 15  \w     -2.00  54.00   0.50    2.65    --   87.20 -61.00-150.00  112
 16  \w     72.00 111.00   0.50    2.65    --   87.20 -82.00 -30.00   78
 17  \w     39.00  89.00   0.50    2.65    --   87.20 -30.00 -60.00  100
 18  \w     41.00 123.00   0.50    2.65    --   87.20 -82.00  60.00  164
 19  \w     19.00 116.00   0.50    2.65    --   87.20 -45.00  90.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0981886000
_diffrn_orient_matrix_UB_12      0.0245942000
_diffrn_orient_matrix_UB_13      0.0804214000
_diffrn_orient_matrix_UB_21      -0.0599833000
_diffrn_orient_matrix_UB_22      -0.1712469000
_diffrn_orient_matrix_UB_23      0.0004521000
_diffrn_orient_matrix_UB_31      0.1500917000
_diffrn_orient_matrix_UB_32      -0.0224131000
_diffrn_orient_matrix_UB_33      -0.0323187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12533
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.423
_diffrn_reflns_theta_min         2.486
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    11.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.4332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             4972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03344f11.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1574919--1574921.cif.'
_cod_database_code               1574919
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         InCHNCl
_chemical_oxdiff_usercomment     Stpy-InCl3
_shelx_estimated_absorpt_t_max   0.723
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=FVAR(1)
 Sof(C20B)=Sof(H20B)=Sof(C21B)=Sof(H21B)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C7A(H7A), C7B(H7B), C8A(H8A),
  C8B(H8B), C10(H10), C11(H11), C12(H12), C13(H13), N2(H2A), C14(H14), C15(H15),
  C16(H16), C18(H18), C19(H19), C20A(H20A), C20B(H20B), C21A(H21A), C21B(H21B),
 C23(H23), C24(H24), C25(H25), C26(H26)
;
_shelx_res_checksum              54425
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.839