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_1559386
_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         'C32 H24 N, B F4'
_chemical_formula_sum            'C32 H24 B F4 N'
_chemical_formula_weight         509.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-01-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5860(2)
_cell_length_b                   15.1416(2)
_cell_length_c                   13.4977(2)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.2820
_cell_measurement_theta_min      2.9390
_cell_volume                     2551.70(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.993
_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    -10.00  38.00   0.50    0.50    --    0.00  57.00-150.00   96
  2  \w     10.00  35.00   0.50    0.50    --    0.00 -77.00 150.00   50
  3  \w     57.00  86.00   0.50    0.50    --    0.00  57.00-150.00   58
  4  \w    -78.00  -4.00   0.50    0.50    --    0.00 -77.00 150.00  148
  5  \w     15.00 118.00   0.50    2.00    --   98.20 -82.00  90.00  206
  6  \w     18.00 115.00   0.50    2.00    --   98.20 -61.00-180.00  194
  7  \w     73.00 175.00   0.50    2.00    --   98.20  45.00  30.00  204
  8  \w     82.00 188.00   0.50    2.00    --   98.20  45.00 -60.00  212
  9  \w     27.00 115.00   0.50    2.00    --   98.20 -82.00 170.96  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172213000
_diffrn_orient_matrix_UB_12      0.1003986000
_diffrn_orient_matrix_UB_13      0.0112805000
_diffrn_orient_matrix_UB_21      -0.0686772000
_diffrn_orient_matrix_UB_22      0.0148607000
_diffrn_orient_matrix_UB_23      -0.1014457000
_diffrn_orient_matrix_UB_31      -0.1010391000
_diffrn_orient_matrix_UB_32      0.0070433000
_diffrn_orient_matrix_UB_33      0.0531397000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10212
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (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    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0524P)^2^+0.8650P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3689
_reflns_number_total             4303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04725b2.cif
_cod_data_source_block           20180116a2_1
_cod_depositor_comments
;Adding full bibliography for 1559386--1559390.cif.

 Adding full bibliography for 1559386--1559390.cif.
;
_cod_database_code               1559386
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N B F'
_reflns_odcompleteness_completeness 98.76
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_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 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.530