Drawing a clear mechanistic picture for the aggregation-induced emission process
Zhang, Haoke; Liu, Junkai; Du, Lili; Ma, Chao; Leung, Nelson L. C.; Niu, Yingli; Qin, Anjun; Sun, Jingzhi; Peng, Qian; Sung, Herman H. Y.; Williams, Ian D.; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Wong, Kam Sing; Phillips, David Lee; Tang, Ben Zhong; Materials Chemistry Frontiers 3 (2019) 1143–; doi:10.1039/C9QM00156E

data_1554655
_publ_section_title
;
 Drawing a clear mechanistic picture for the aggregation-induced emission
 process
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1143
_journal_paper_doi               10.1039/C9QM00156E
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.45
_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     direct
_audit_creation_date             2017-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-07-22 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9394(12)
_cell_length_b                   8.2851(7)
_cell_length_c                   9.0830(8)
_cell_measurement_reflns_used    1310
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4090
_cell_measurement_theta_min      6.4160
_cell_volume                     933.73(15)
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_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    128.00 161.00   1.00    2.00    --  110.57 111.00  60.00   33
  2  \w   -108.00 -13.00   1.00    1.00    --  -40.45 -57.00 -90.00   95
  3  \w   -117.00 -21.00   1.00    1.00    --  -40.45 -37.00 150.00   96
  4  \w    109.00 177.00   1.00    2.00    --  110.57 111.00 150.00   68
  5  \w     89.00 149.00   1.00    2.00    --  110.57  61.00 -30.00   60
  6  \w     95.00 178.00   1.00    2.00    --  110.57  45.00 -90.00   83
  7  \w     53.00  83.00   1.00    1.00    --   40.45-125.00 -30.00   30
  8  \w     36.00 141.00   1.00    2.00    --  110.57 -61.00 120.00  105
;
_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      -0.0049035000
_diffrn_orient_matrix_UB_12      -0.1165918000
_diffrn_orient_matrix_UB_13      0.1309700000
_diffrn_orient_matrix_UB_21      -0.1233701000
_diffrn_orient_matrix_UB_22      0.0209432000
_diffrn_orient_matrix_UB_23      -0.0429711000
_diffrn_orient_matrix_UB_31      -0.0134161000
_diffrn_orient_matrix_UB_32      -0.1433238000
_diffrn_orient_matrix_UB_33      -0.1104561000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2713
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.475
_diffrn_reflns_theta_min         3.562
_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    0.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85950
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0640P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1358
_reflns_number_total             1643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00156e2.cif
_cod_data_source_block           haoke7cult
_cod_original_cell_volume        933.74(15)
_cod_database_code               1554655
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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:
 C3(H3), C5(H5), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              43475
_shelx_hkl_checksum              25577
_olex2_date_sample_data_collection 2017-05-05
_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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.855