Multi-site isomerization of synergistically regulated stimuli-responsive AIE materials toward multi-level decryption.
Zhong, Weiren; Zhang, Jianyu; Lin, Yuting; Li, Shouji; Yang, Yalan; Wang, Wen-Jin; Si, Chuanling; Kühn, Fritz E; Zhao, Zheng; Cai, Xu-Min; Tang, Ben Zhong; Chemical science 15 (2024) 3920–3927; doi:10.1039/d3sc06191d

data_1570978
_publ_section_title
;
 Multi-site isomerization of synergistically regulated stimuli-responsive
 AIE materials toward multi-level decryption.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3920
_journal_page_last               3927
_journal_paper_doi               10.1039/d3sc06191d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C31 H23 Br N2 O'
_chemical_formula_sum            'C31 H23 Br N2 O'
_chemical_formula_weight         519.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.069(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4196(10)
_cell_length_b                   7.0728(5)
_cell_length_c                   44.912(2)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0550
_cell_measurement_theta_min      4.2500
_cell_volume                     4891.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.969
_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     30.00  76.00   1.00    4.00    --   36.10  57.00 -60.00   46
  2  \w     62.00 103.00   1.00    4.00    --   36.10  57.00 -90.00   41
  3  \w     55.00 103.00   1.00    4.00    --   36.10  77.00   0.00   48
  4  \w     72.00 103.00   1.00    4.00    --   36.10  57.00  30.00   31
  5  \w     76.00 106.00   1.00    4.00    --   36.10  19.00  30.00   30
  6  \w     65.00  93.00   1.00    4.00    --   36.10  57.00 120.00   28
  7  \w     29.00  92.00   1.00    4.00    --   36.10  57.00  60.00   63
  8  \w     25.00  51.00   1.00    4.00    --   36.10  77.00   0.00   26
  9  \w     20.00 101.00   1.00    4.00    --   36.10  57.00   0.00   81
 10  \w    136.00 170.00   1.00    4.00    --  108.00  63.00 120.00   34
 11  \w    103.00 132.00   1.00    4.00    --  108.00  63.00 120.00   29
 12  \w     87.00 176.00   1.00    4.00    --  108.00  63.00 150.00   89
 13  \w    132.00 168.00   1.00    4.00    --  108.00  53.00  -3.00   36
 14  \w    108.00 135.00   1.00    4.00    --  108.00  25.00 -60.00   27
 15  \w     94.00 127.00   1.00    4.00    --  108.00 -50.00   0.00   33
 16  \w     92.00 132.00   1.00    4.00    --  108.00 -77.00 -30.00   40
 17  \w     85.00 113.00   1.00    4.00    --  108.00-111.00  90.00   28
 18  \w     88.00 119.00   1.00    4.00    --  108.00 -38.00 120.00   31
 19  \w     80.00 177.00   1.00    4.00    --  108.00  25.00  60.00   97
 20  \w     89.00 175.00   1.00    4.00    --  108.00  63.00  90.00   86
 21  \w     62.00  88.00   1.00    4.00    --  108.00 -77.00 -30.00   26
 22  \w     55.00 123.00   1.00    4.00    --  108.00 -63.00  60.00   68
 23  \w     50.00  76.00   1.00    4.00    --  108.00 -38.00 120.00   26
 24  \w     38.00 109.00   1.00    4.00    --  108.00-111.00  30.00   71
 25  \w     41.00  82.00   1.00    4.00    --   36.10-125.00 120.00   41
 26  \w     29.00  77.00   1.00    4.00    --   36.10 -99.00 150.00   48
 27  \w     16.00  58.00   1.00    4.00    --   36.10 -38.00 150.00   42
 28  \w      6.00  35.00   1.00    4.00    --   36.10 -99.00 120.00   29
 29  \w    -32.00  55.00   1.00    4.00    --   36.10 -57.00 120.00   87
 30  \w     39.00  90.00   1.00    4.00    --  108.00 -50.00   0.00   51
 31  \w     38.00 113.00   1.00    4.00    --  108.00-111.00 -30.00   75
 32  \w     70.00 129.00   1.00    4.00    --  108.00 -63.00-150.00   59
 33  \w     78.00 103.00   1.00    4.00    --  108.00-111.00-180.00   25
 34  \w     44.00  78.00   1.00    4.00    --  108.00 -53.00-148.00   34
 35  \w     40.00  66.00   1.00    4.00    --  108.00 -63.00-150.00   26
 36  \w     38.00 109.00   1.00    4.00    --  108.00-111.00-120.00   71
 37  \w     33.00  88.00   1.00    4.00    --   36.10-125.00 -30.00   55
 38  \w     40.00  65.00   1.00    4.00    --   36.10 -99.00 -30.00   25
 39  \w     18.00  72.00   1.00    4.00    --   36.10 -19.00-120.00   54
 40  \w     19.00  46.00   1.00    4.00    --   36.10  57.00 -90.00   27
 41  \w    -22.00  11.00   1.00    4.00    --   36.10 -38.00-180.00   33
 42  \w    -26.00  33.00   1.00    4.00    --   36.10 -57.00-120.00   59
 43  \w      2.00  53.00   1.00    4.00    --   36.10 -99.00-150.00   51
 44  \w    -34.00   3.00   1.00    4.00    --   36.10 -19.00-120.00   37
 45  \w    122.00 147.00   1.00    4.00    --  108.00 111.00-180.00   25
 46  \w     31.00  56.00   1.00    4.00    --   36.10  57.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0952446000
_diffrn_orient_matrix_UB_12      -0.0297101000
_diffrn_orient_matrix_UB_13      0.0113600000
_diffrn_orient_matrix_UB_21      -0.0303822000
_diffrn_orient_matrix_UB_22      -0.0537680000
_diffrn_orient_matrix_UB_23      0.0309809000
_diffrn_orient_matrix_UB_31      -0.0055758000
_diffrn_orient_matrix_UB_32      -0.2088425000
_diffrn_orient_matrix_UB_33      -0.0096413000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            19890
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.639
_diffrn_reflns_theta_min         3.943
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.370
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2732
_reflns_number_total             4699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06191d2.cif
_cod_data_source_block           AB-P-SATPA
_cod_depositor_comments
'Adding full bibliography for 1570978--1570979.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1570978
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.771
_shelx_estimated_absorpt_t_min   0.502
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 4.331
_oxdiff_exptl_absorpt_empirical_full_min 0.469