Pressure-Induced Blue-Shifted and Enhanced Emission: A Cooperative Effect between Aggregation-Induced Emission and Energy-Transfer Suppression.
Liu, Haichao; Gu, Yarong; Dai, Yuxiang; Wang, Kai; Zhang, Shitong; Chen, Gang; Zou, Bo; Yang, Bing; Journal of the American Chemical Society 142 (2020) 1153–1158; doi:10.1021/jacs.9b11080

data_4133947
_publ_section_title
;
 Pressure-Induced Blue-Shifted and Enhanced Emission: A Cooperative Effect
 between Aggregation-Induced Emission and Energy-Transfer Suppression.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1153
_journal_page_last               1158
_journal_paper_doi               10.1021/jacs.9b11080
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.481(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8538(5)
_cell_length_b                   17.2687(7)
_cell_length_c                   13.6467(6)
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.92
_cell_volume                     2780.7(2)
_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      296.79
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.040
_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     361
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0600P)^2^+0.5995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3812
_reflns_number_total             6890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11080_si_005.cif
_cod_data_source_block           mtpe-an
_cod_depositor_comments
'Adding full bibliography for 4133943--4133947.cif.'
_cod_database_code               4133947
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C16(H16), C17(H17), C2(H2), C40(H40), C36(H36), C7(H7),
 C30(H30), C24(H24), C34(H34), C12(H12), C39(H39), C28(H28), C5(H5), C25(H25),
 C33(H33), C32(H32), C31(H31), C9(H9), C26(H26), C3(H3), C38(H38), C11(H11),
 C27(H27), C37(H37), C4(H4), C10(H10)
;
_shelx_res_checksum              84765
_shelx_hkl_checksum              75930
_olex2_submission_special_instructions 'No special instructions were received'