Unusual light-driven amplification through unexpected regioselective photogeneration of five-membered azaheterocyclic AIEgen.
Li, Qiyao; Gong, Junyi; Li, Ying; Zhang, Ruoyao; Wang, Haoran; Zhang, Jianquan; Yan, He; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Li, Min-Hui; Wang, Jianguo; Tang, Ben Zhong; Chemical science 12 (2020) 709–717; doi:10.1039/d0sc04725b

data_1559389
_publ_section_title
;
 Unusual light-driven amplification through unexpected regioselective
 photogeneration of five-membered azaheterocyclic AIEgen.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              709
_journal_page_last               717
_journal_paper_doi               10.1039/d0sc04725b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C31 H22 N, B F4'
_chemical_formula_sum            'C31 H22 B F4 N'
_chemical_formula_weight         495.30
_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             2020-09-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.087(7)
_cell_angle_beta                 95.552(6)
_cell_angle_gamma                99.640(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4537(6)
_cell_length_b                   11.0248(9)
_cell_length_c                   13.8145(10)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.4880
_cell_measurement_theta_min      4.3090
_cell_volume                     1191.32(17)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_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     32.00 144.00   1.00    8.00    --  110.57 -77.00 -90.00  112
  2  \w    -69.00  11.00   1.00    3.00    --  -40.57  57.00 -60.00   80
  3  \w    -72.00  38.00   1.00    3.00    --  -40.57  77.00  30.00  110
  4  \w   -116.00 -14.00   1.00    3.00    --  -40.57 -37.00 120.00  102
  5  \w     38.00  85.00   1.00    3.00    --   40.57-125.00-180.00   47
  6  \w     46.00 122.00   1.00    8.00    --  110.57-125.00 -90.00   76
  7  \w     30.00 113.00   1.00    8.00    --  110.57-104.00  86.00   83
  8  \w    108.00 137.00   1.00    8.00    --  110.57 -45.00 120.00   29
  9  \w     49.00 178.00   1.00    8.00    --  110.57  15.00  30.00  129
 10  \w    137.00 178.00   1.00    8.00    --  110.57  77.00 -90.00   41
 11  \w    108.00 177.00   1.00    8.00    --  110.57  77.00-120.00   69
 12  \w     77.00 123.00   1.00    8.00    --  110.57  77.00 -90.00   46
 13  \w     39.00  88.00   1.00    8.00    --  110.57 -45.00 120.00   49
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6420
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         3.409
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97476
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3381
_reflns_number_total             4214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04725b2.cif
_cod_data_source_block           qiyao1cult
_cod_depositor_comments
;Adding full bibliography for 1559386--1559390.cif.

 Adding full bibliography for 1559386--1559390.cif.
;
_cod_original_cell_volume        1191.31(16)
_cod_database_code               1559389
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_shelx_res_checksum              14383
_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
;