“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_1557670
_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
_audit_creation_date             2019-07-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-23 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                63.758(8)
_cell_angle_beta                 80.374(7)
_cell_angle_gamma                68.947(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8798(6)
_cell_length_b                   12.2737(10)
_cell_length_c                   13.1272(12)
_cell_measurement_reflns_used    1451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.445
_cell_measurement_theta_min      3.213
_cell_volume                     1197.53(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6410
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.754
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0531P)^2^+0.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3462
_reflns_number_total             4215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00447b9.cif
_cod_data_source_block           ran1cult
_cod_depositor_comments
;Adding full bibliography for 1557668--1557673.cif.

 Adding full bibliography for 1557668--1557673.cif.
;
_cod_original_cell_volume        1197.55(19)
_cod_database_code               1557670
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1A-C36
 1.34 with sigma of 0.02
 F1-C32 \\sim F1A-C36
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C10)
4. Others
 Fixed Sof: F1(0.92) F1A(0.08) H32(0.1) H36(0.9)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C43(H43), C45(H45), C46(H46)
;
_shelx_res_checksum              35865
_olex2_submission_special_instructions 'No special instructions were received'