An AIE molecule featuring changeable triplet emission between phosphorescence and delayed fluorescence by an external force
Huang, Lili; Wen, Xue; Liu, Jianwei; Chen, Mingxing; Ma, Zhiyong; Jia, Xinru; Materials Chemistry Frontiers 3 (2019) 2151–; doi:10.1039/C9QM00509A

data_1554688
_publ_section_title
;
 An AIE molecule featuring changeable triplet emission between
 phosphorescence and delayed fluorescence by an external force
;
_journal_issue                   10
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2151
_journal_paper_doi               10.1039/C9QM00509A
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C37 H23 N O2 S'
_chemical_formula_sum            'C37 H23 N O2 S'
_chemical_formula_weight         545.62
_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     dual
_audit_creation_date             2018-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-03-13 deposited with the CCDC.	2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.039(2)
_cell_angle_beta                 90.487(2)
_cell_angle_gamma                95.955(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9754(4)
_cell_length_b                   11.9049(6)
_cell_length_c                   13.8094(7)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      2.833
_cell_volume                     1368.09(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      98.07
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37658
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    0.154
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0849
_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^)+1.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4733
_reflns_number_total             6007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00509a2.cif
_cod_data_source_block           mo_las1121_0m
_cod_database_code               1554688
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015)
;
_shelx_res_checksum              87123
_shelx_hkl_checksum              70800
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'