“Living” luminogens: light driven ACQ-to-AIE transformation accompanied with solid-state actuation
Wang, Haoran; Xing, Hao; Gong, Junyi; Zhang, Haoke; Zhang, Jun; Wei, Peifa; Yang, Guojian; Lam, Jacky W. Y.; Lu, Ran; Tang, Ben Zhong; Materials Horizons 7 (2020) 1566–1572; doi:10.1039/D0MH00447B

data_1557669
_publ_section_title
;
 &#x201C;Living&#x201D; luminogens: light driven ACQ-to-AIE transformation
 accompanied with solid-state actuation
;
_journal_issue                   6
_journal_name_full               'Materials Horizons'
_journal_page_first              1566
_journal_page_last               1572
_journal_paper_doi               10.1039/D0MH00447B
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 F2 N2 O2'
_chemical_formula_sum            'C30 H20 F2 N2 O2'
_chemical_formula_weight         478.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-30 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6152(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7576(3)
_cell_length_b                   9.38142(11)
_cell_length_c                   22.7647(3)
_cell_measurement_reflns_used    14729
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6460
_cell_measurement_theta_min      4.1110
_cell_volume                     4581.39(10)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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     32.00 130.00   1.00    3.00    --  104.49 -61.00   0.00   98
  2  \w   -110.00 -15.00   1.00    2.00    --  -40.57 -37.00  60.00   95
  3  \w    -67.00  36.00   1.00    2.00    --  -40.57  37.00-120.00  103
  4  \w    -92.00  -2.00   1.00    2.00    --  -40.57 125.00 -60.00   90
  5  \w     46.00 166.00   1.00    3.00    --  104.49  15.00  90.00  120
  6  \w     33.00 111.00   1.00    3.00    --  104.49-111.00-180.00   78
  7  \w     32.00 109.00   1.00    3.00    --  104.49 -94.00   0.00   77
  8  \w     32.00 118.00   1.00    3.00    --  104.49 -45.00-150.00   86
  9  \w     75.00 160.00   1.00    3.00    --  104.49  30.00 150.00   85
 10  \w     48.00 109.00   1.00    3.00    --  104.49 -94.00-150.00   61
 11  \w     31.00 110.00   1.00    3.00    --  104.49 -30.00 120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024975000
_diffrn_orient_matrix_UB_12      0.1603444000
_diffrn_orient_matrix_UB_13      0.0150090000
_diffrn_orient_matrix_UB_21      0.0583615000
_diffrn_orient_matrix_UB_22      0.0158366000
_diffrn_orient_matrix_UB_23      -0.0295643000
_diffrn_orient_matrix_UB_31      -0.0416953000
_diffrn_orient_matrix_UB_32      0.0321648000
_diffrn_orient_matrix_UB_33      -0.0600910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.939
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91695
_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_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0496P)^2^+3.0996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7580
_reflns_number_total             8266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00447b9.cif
_cod_data_source_block           ran12cult
_cod_depositor_comments
;Adding full bibliography for 1557668--1557673.cif.

 Adding full bibliography for 1557668--1557673.cif.
;
_cod_original_cell_volume        4581.40(9)
_cod_database_code               1557669
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
N10 \\sim C33: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.02
3.a Ternary CH refined with riding coordinates:
 C19(H19), C38(H38), C46(H46), C55(H55), C18(H18), C44(H44), C47(H47), C63(H63)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C30(H30), C34(H34), C40(H40), C41(H41), C42(H42), C43(H43),
 C45(H45), C48(H48), C49(H49), C56(H56), C59(H59), C61(H61), C62(H62), C64(H64),
  C69(H69), C22(H22), C26(H26), C27(H27), C37(H37), C50(H50), C51(H51),
 C54(H54), C58(H58), C60(H60), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70),
  C71(H71), C72(H72)
;
_shelx_res_checksum              55530
_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 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.708