Chirality-activated mechanoluminescence from aggregation-induced emission enantiomers with high contrast mechanochromism and force-induced delayed fluorescence
Chen, Yitong; Xu, Chao; Xu, Bingjia; Mao, Zhu; Li, Jian-An; Yang, Zhan; Peethani, Naga Raju; Liu, Cong; Shi, Guang; Gu, Feng Long; Zhang, Yi; Chi, Zhenguo; Materials Chemistry Frontiers 3 (2019) 1800–; doi:10.1039/C9QM00312F

data_1554677
_publ_section_title
;
 Chirality-activated mechanoluminescence from aggregation-induced emission
 enantiomers with high contrast mechanochromism and force-induced delayed
 fluorescence
;
_journal_issue                   9
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1800
_journal_paper_doi               10.1039/C9QM00312F
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C30 H22 N2 O2 S'
_chemical_formula_sum            'C30 H22 N2 O2 S'
_chemical_formula_weight         474.55
_chemical_name_systematic        (R,S)-ImNT
_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     dual
_audit_creation_date             2018-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9253(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4773(2)
_cell_length_b                   12.17882(16)
_cell_length_c                   13.40691(18)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8210
_cell_measurement_theta_min      4.7780
_cell_volume                     2284.11(6)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_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    -89.00  -4.00   1.00    1.00    --  -41.89 125.00 -60.00   85
  2  \w   -116.00 -30.00   1.00    1.00    --  -41.89 -38.00   0.00   86
  3  \w   -115.00 -15.00   1.00    1.00    --  -41.89 -66.00 110.00  100
  4  \w      2.00  74.00   1.00    1.00    --   41.89 -99.00-120.00   72
  5  \w     35.00 131.00   1.00    4.00    --  107.79 -45.00-180.00   96
  6  \w     94.00 175.00   1.00    4.00    --  107.79 125.00 150.00   81
  7  \w    105.00 177.00   1.00    4.00    --  107.79 125.00-120.00   72
  8  \w     55.00 117.00   1.00    4.00    --  107.79-125.00 120.00   62
  9  \w     82.00 169.00   1.00    4.00    --  107.79  45.00 -60.00   87
 10  \w     75.00 167.00   1.00    4.00    --  107.79  77.00 -30.00   92
 11  \w     33.00 110.00   1.00    4.00    --  107.79 -94.00-180.00   77
 12  \w     56.00 159.00   1.00    4.00    --  107.79  15.00  90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355199000
_diffrn_orient_matrix_UB_12      0.0954257000
_diffrn_orient_matrix_UB_13      -0.0558151000
_diffrn_orient_matrix_UB_21      -0.0940160000
_diffrn_orient_matrix_UB_22      -0.0036329000
_diffrn_orient_matrix_UB_23      -0.0860009000
_diffrn_orient_matrix_UB_31      -0.0451961000
_diffrn_orient_matrix_UB_32      0.0828890000
_diffrn_orient_matrix_UB_33      0.0602195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.071
_diffrn_reflns_theta_min         4.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83646
_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    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             4549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00312f4.cif
_cod_data_source_block           (RS)-ImNT
_cod_database_code               1554677
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     S-R-ImNT
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00C,H00D), C00W(H00E,H00F), C00Z(H00H,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00G(H00G), C00I(H00I), C00J(H00J),
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y)
;
_shelx_res_checksum              75400
_shelx_hkl_checksum              9534
_olex2_date_sample_data_collection 2018-09-07
_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 1.593
_oxdiff_exptl_absorpt_empirical_full_min 0.735