Achieving remarkable mechanochromism and white-light emission with thermally activated delayed fluorescence through the molecular heredity principle
Xu, Bingjia; Mu, Yingxiao; Mao, Zhu; Xie, Zongliang; Wu, Haozhong; Zhang, Yi; Jin, Chongjun; Chi, Zhenguo; Liu, Siwei; Xu, Jiarui; Wu, Yuan-Chun; Lu, Po-Yen; Lien, Alan; Bryce, Martin R.; Chem. Sci. 7 (2016) 2201–; doi:10.1039/C5SC04155D

data_1542263
_publ_section_title
;
 Achieving remarkable mechanochromism and white-light emission with
 thermally activated delayed fluorescence through the molecular heredity
 principle
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2201
_journal_paper_doi               10.1039/C5SC04155D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 N O S0.5, C0.5 H Cl'
_chemical_formula_sum            'C24.5 H17 Cl N O S0.5'
_chemical_formula_weight         392.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-31 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9195(4)
_cell_length_b                   13.7674(3)
_cell_length_c                   17.3771(4)
_cell_measurement_reflns_used    5544
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.8200
_cell_measurement_theta_min      4.2150
_cell_volume                     3808.54(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega   16.00  110.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   38.0000   30.0000 94

  2 omega   70.00   96.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -90.0000 26

  3 omega   13.00   43.00   1.0000    2.6650
omega____ theta____ kappa____ phi______ frames
    -       40.7938   77.0000  -90.0000 30

  4 omega   22.00   59.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   90.0000 37

  5 omega   20.00  108.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  120.0000 88

  6 omega   33.00   59.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -126.0000  120.0000 26

  7 omega   10.00   63.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   60.0000 53

  8 omega   24.00   49.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 25

  9 omega   11.00   83.00   1.0000   10.6650
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0371429000
_diffrn_orient_matrix_UB_12      -0.0357436000
_diffrn_orient_matrix_UB_13      -0.0766884000
_diffrn_orient_matrix_UB_21      0.0824441000
_diffrn_orient_matrix_UB_22      -0.0267148000
_diffrn_orient_matrix_UB_23      0.0412870000
_diffrn_orient_matrix_UB_31      -0.0344914000
_diffrn_orient_matrix_UB_32      -0.1027060000
_diffrn_orient_matrix_UB_33      0.0161623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9820
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.016
_diffrn_reflns_theta_max         67.016
_diffrn_reflns_theta_min         4.246
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.676
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0780P)^2^+4.7970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2951
_reflns_number_total             3358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04155d2.cif
_cod_data_source_block           SC2
_cod_depositor_comments
'Adding full bibliography for 1542263--1542265.cif.'
_cod_original_cell_volume        3808.55(16)
_cod_original_formula_sum        'C24.50 H17 Cl N O S0.50'
_cod_database_code               1542263
_chemical_oxdiff_formula         'C48 H32 N2 O2 S'
_chemical_oxdiff_usercomment     'SC2-1 block colorless 0.41 0.23 0.16 150K'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C25(0.5) H25A(0.5) H25B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C6(H6), C11(H11), C12(H12), C3(H3), C23(H23), C2(H2),
 C20(H20), C22(H22), C14(H14), C21(H21), C16(H16), C15(H15), C17(H17)
;
_shelx_res_checksum              50622
_shelx_hkl_checksum              35960
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'