Deciphering the working mechanism of aggregation-induced emission of tetraphenylethylene derivatives by ultrafast spectroscopy.
Cai, Yuanjing; Du, Lili; Samedov, Kerim; Gu, Xinggui; Qi, Fei; Sung, Herman H. Y.; Patrick, Brian O.; Yan, Zhiping; Jiang, Xiaofang; Zhang, Haoke; Lam, Jacky W. Y.; Williams, Ian D.; Lee Phillips, David; Qin, Anjun; Tang, Ben Zhong; Chemical science 9 (2018) 4662–4670; doi:10.1039/c8sc01170b

data_1549294
_publ_section_title
;
 Deciphering the working mechanism of aggregation-induced emission of
 tetraphenylethylene derivatives by ultrafast spectroscopy.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              4662
_journal_page_last               4670
_journal_paper_doi               10.1039/c8sc01170b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C29 H24'
_chemical_formula_sum            'C29 H24'
_chemical_formula_weight         372.48
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-10-10 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.801(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.3960(2)
_cell_length_b                   30.1314(11)
_cell_length_c                   18.3110(7)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      28.0810
_cell_measurement_theta_min      4.0010
_cell_volume                     4078.6(2)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -51.00   53.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5527  -57.0000 -180.0000 104

  2 omega  -17.00   64.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5527  -99.0000  -30.0000 81

  3 omega  -14.00   98.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5527   57.0000  120.0000 112
;
_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      0.0173638000
_diffrn_orient_matrix_UB_12      -0.0221159000
_diffrn_orient_matrix_UB_13      -0.0110257000
_diffrn_orient_matrix_UB_21      0.0061495000
_diffrn_orient_matrix_UB_22      -0.0066599000
_diffrn_orient_matrix_UB_23      0.0371416000
_diffrn_orient_matrix_UB_31      -0.0941882000
_diffrn_orient_matrix_UB_32      -0.0045270000
_diffrn_orient_matrix_UB_33      -0.0008627000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.488
_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    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82572
_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_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_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     529
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.6710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5509
_reflns_number_total             7936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01170b2.cif
_cod_data_source_block           pc-o-4Me-TPE
_cod_depositor_comments
'Adding full bibliography for 1549288--1549295.cif.'
_cod_database_code               1549294
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C4A(H4A),
  C5A(H5A), C6A(H6A), C7A(H7A), C10A(H10A), C11A(H11A), C12A(H12A), C23A(H23A),
 C24A(H24A), C25A(H25A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C15A(H15D,H15E,
 H15F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
;
_shelx_res_checksum              14867
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-05-30
_olex2_submission_special_instructions 'No special instructions were received'