“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_1557671
_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 H18 F4 N2 O2'
_chemical_formula_sum            'C30 H18 F4 N2 O2'
_chemical_formula_weight         514.46
_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             2019-01-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-22 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                107.066(4)
_cell_angle_beta                 107.962(4)
_cell_angle_gamma                106.939(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1590(3)
_cell_length_b                   12.2660(5)
_cell_length_c                   12.8671(6)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1380
_cell_measurement_theta_min      4.0080
_cell_volume                     1193.03(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.941
_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    -89.00 -53.00   0.50    0.50    --    0.00 -72.00 -60.00   72
  2  \w    -35.00   7.00   0.50    0.50    --    0.00 -72.00 -60.00   84
  3  \w      0.00  80.00   0.50    0.50    --    0.00  19.00 -90.00  160
  4  \w     38.00  93.00   0.50    1.28    --    5.00  72.00 -30.00  110
  5  \w     61.00  88.00   0.50    1.28    --    5.00  38.00 150.00   54
  6  \w     -8.00  29.00   0.50    1.28    --    5.00  72.00 -30.00   74
  7  \w     -6.00  23.00   0.50    1.28    --    5.00  38.00 150.00   58
  8  \w   -105.00 -10.00   0.50    1.28    --  -98.80  19.00  60.00  190
  9  \w   -112.00 -25.00   0.50    1.28    --  -98.80  72.00 -30.00  174
 10  \w   -104.00 -17.00   0.50    1.28    --  -98.80  72.00  60.00  174
 11  \w    -58.00 -31.00   0.50    1.28    --  -98.80  72.00 120.00   54
 12  \w   -105.00 -30.00   0.50    1.28    --  -98.80  57.00 -60.00  150
 13  \w   -111.00 -78.00   0.50    1.28    --  -98.80  72.00 120.00   66
 14  \w   -112.00  -9.00   0.50    1.28    --  -98.80  57.00-180.00  206
 15  \w   -106.00 -10.00   0.50    1.28    --  -98.80  19.00 -30.00  192
 16  \w   -117.00 -85.00   0.50    1.28    --  -98.80 -72.00  90.00   64
 17  \w   -170.00-145.00   0.50    1.28    --  -98.80 -72.00  90.00   50
 18  \w   -108.00 -34.00   0.50    1.28    --  -98.80  72.00-180.00  148
 19  \w    -90.00 -34.00   0.50    1.28    --  -98.80  72.00   0.00  112
 20  \w   -102.00 -49.00   0.50    1.28    --  -98.80  72.00-120.00  106
 21  \w   -146.00 -12.00   0.50    1.28    --  -98.80   0.00  90.00  268
 22  \w   -185.00-160.00   0.50    1.28    --  -98.80 -72.00 -90.00   50
 23  \w    -93.00 -66.00   0.50    1.28    --  -98.80  72.00-150.00   54
 24  \w   -187.00-161.00   0.50    1.28    --  -98.80   0.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0459115000
_diffrn_orient_matrix_UB_12      -0.0434321000
_diffrn_orient_matrix_UB_13      -0.1355215000
_diffrn_orient_matrix_UB_21      0.0392570000
_diffrn_orient_matrix_UB_22      0.1359266000
_diffrn_orient_matrix_UB_23      0.0142463000
_diffrn_orient_matrix_UB_31      0.1852278000
_diffrn_orient_matrix_UB_32      0.0243641000
_diffrn_orient_matrix_UB_33      0.0262603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10672
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.781
_diffrn_reflns_theta_min         3.982
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0584P)^2^+0.4090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3608
_reflns_number_total             4551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00447b9.cif
_cod_data_source_block           dboaf24yellow
_cod_depositor_comments
;Adding full bibliography for 1557668--1557673.cif.

 Adding full bibliography for 1557668--1557673.cif.
;
_cod_original_cell_volume        1193.03(9)
_cod_database_code               1557671
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.15
_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
N2 \\sim C24: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(F1)=Sof(H13)=1-FVAR(1)
 Sof(F1A)=Sof(H17)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29)
;
_shelx_res_checksum              98143
_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.730