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_1554654
_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         'C20 H24'
_chemical_formula_sum            'C20 H24'
_chemical_formula_weight         264.39
_chemical_name_systematic        d-DPE
_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     direct
_audit_creation_date             2016-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-24 deposited with the CCDC.	2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.215(15)
_cell_angle_beta                 96.738(11)
_cell_angle_gamma                91.369(13)
_cell_formula_units_Z            1
_cell_length_a                   4.7535(5)
_cell_length_b                   6.1267(13)
_cell_length_c                   13.209(2)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    100.01(1)
_cell_measurement_theta_max      28.9870
_cell_measurement_theta_min      4.3230
_cell_volume                     379.53(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      air
_diffrn_ambient_temperature      100.01(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
  1 omega    6.00   82.30   0.7000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   57.0000 -120.0000 109

  2 omega  -43.00   48.00   0.7000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -57.0000  -30.0000 130

  3 omega  -57.00   47.30   0.7000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -57.0000   90.0000 149
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0738826000
_diffrn_orient_matrix_UB_12      -0.0507969000
_diffrn_orient_matrix_UB_13      -0.0467002000
_diffrn_orient_matrix_UB_21      0.0004439000
_diffrn_orient_matrix_UB_22      -0.1022504000
_diffrn_orient_matrix_UB_23      0.0205744000
_diffrn_orient_matrix_UB_31      -0.1309511000
_diffrn_orient_matrix_UB_32      0.0233541000
_diffrn_orient_matrix_UB_33      0.0188798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2089
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.532
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             144
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                978
_reflns_number_total             1410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00156e2.cif
_cod_data_source_block           haoke5molt
_cod_original_cell_volume        379.54(11)
_cod_database_code               1554654
_chemical_oxdiff_formula         'ph2 Me6 C2 H2'
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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), C6(H6), C10(H10)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              55110
_shelx_hkl_checksum              37728
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-12
_olex2_submission_special_instructions 'No special instructions were received'