Pressure-induced remarkable luminescence switch of a dimer form of donor–acceptor–donor triphenylamine (TPA) derivative
Li, Aisen; Chu, Ning; Liu, Jianwei; Liu, Hao; Wang, Jing; Xu, Shuping; Cui, Haining; Zhang, Hongyu; Xu, Weiqing; Ma, Zhiyong; Materials Chemistry Frontiers 3 (2019) 2768–; doi:10.1039/C9QM00529C

data_1554690
_publ_section_title
;
 Pressure-induced remarkable luminescence switch of a dimer form of
 donor--acceptor--donor triphenylamine (TPA) derivative
;
_journal_issue                   12
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2768
_journal_paper_doi               10.1039/C9QM00529C
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 N4'
_chemical_formula_sum            'C42 H30 N4'
_chemical_formula_weight         590.70
_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             2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2019-06-21 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2834(5)
_cell_length_b                   10.2606(3)
_cell_length_c                   18.3175(5)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.993
_cell_volume                     3226.74(16)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0969P)^2^+0.5118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3776
_reflns_number_total             7303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00529c2.cif
_cod_data_source_block           mo_las0318_2_0m
_cod_database_code               1554690
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C22(H22), C17(H17), C26(H26), C30(H30), C15(H15), C27(H27),
 C20(H20), C18(H18), C11(H11), C14(H14), C31(H31), C7(H7), C3(H3), C33(H33),
 C10(H10), C8(H8), C36(H36), C9(H9), C42(H42), C2(H2), C5(H5), C34(H34),
 C38(H38), C35(H35), C1(H1), C40(H40), C6(H6), C41(H41), C39(H39)
;
_shelx_res_checksum              39050
_shelx_hkl_checksum              72331
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'