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_1559388
_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         'F6 P, C31 H22 N'
_chemical_formula_sum            'C31 H22 F6 N P'
_chemical_formula_weight         553.46
_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     iterative
_audit_creation_date             2018-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.553(5)
_cell_angle_beta                 90.551(5)
_cell_angle_gamma                98.266(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5484(5)
_cell_length_b                   11.4387(6)
_cell_length_c                   13.6080(9)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.1890
_cell_measurement_theta_min      5.2090
_cell_volume                     1278.84(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_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     30.00 113.00   1.00    1.00    --  107.97-111.00 -90.00   83
  2  \w    -65.00  41.00   1.00    1.00    --  -40.45  19.00  60.00  106
  3  \w   -116.00 -27.00   1.00    1.00    --  -40.45 -37.00-120.00   89
  4  \w    -65.00  20.00   1.00    1.00    --  -40.45  57.00-180.00   85
  5  \w     37.00  83.00   1.00    1.00    --   40.45-125.00 -60.00   46
  6  \w     35.00  73.00   1.00    1.00    --   40.45-125.00  90.00   38
  7  \w     79.00 175.00   1.00    1.00    --  107.97  61.00 120.00   96
  8  \w     90.00 178.00   1.00    1.00    --  107.97  77.00  60.00   88
  9  \w     29.00 139.00   1.00    1.00    --  107.97 -77.00 -30.00  110
 10  \w    101.00 148.00   1.00    1.00    --  107.97 111.00-180.00   47
 11  \w     82.00 172.00   1.00    1.00    --  107.97  77.00   0.00   90
 12  \w     57.00 149.00   1.00    1.00    --  107.97 178.00 -90.00   92
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0327583000
_diffrn_orient_matrix_UB_12      -0.1381957000
_diffrn_orient_matrix_UB_13      -0.0458049000
_diffrn_orient_matrix_UB_21      0.0554111000
_diffrn_orient_matrix_UB_22      -0.0229392000
_diffrn_orient_matrix_UB_23      0.1009711000
_diffrn_orient_matrix_UB_31      -0.1705499000
_diffrn_orient_matrix_UB_32      -0.0034074000
_diffrn_orient_matrix_UB_33      0.0359939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7001
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.488
_diffrn_reflns_theta_min         4.021
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0570P)^2^+0.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3660
_reflns_number_total             4537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04725b2.cif
_cod_data_source_block           qiyao6cult
_cod_depositor_comments
;Adding full bibliography for 1559386--1559390.cif.

 Adding full bibliography for 1559386--1559390.cif.
;
_cod_original_cell_volume        1278.83(14)
_cod_database_code               1559388
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.769
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_shelx_res_checksum              55306
_olex2_date_sample_data_collection 2018-05-09
_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 1.250
_oxdiff_exptl_absorpt_empirical_full_min 0.838