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_1554689
_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         'C43 H31 N3'
_chemical_formula_sum            'C43 H31 N3'
_chemical_formula_weight         589.70
_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             2019-04-01
_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                85.928(15)
_cell_angle_beta                 72.336(15)
_cell_angle_gamma                78.362(14)
_cell_formula_units_Z            4
_cell_length_a                   12.995(5)
_cell_length_b                   14.047(5)
_cell_length_c                   18.771(8)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      27.303
_cell_measurement_theta_min      2.990
_cell_volume                     3198(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      278.84
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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  0.0755
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104602
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0526P)^2^+0.7324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8367
_reflns_number_total             14712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00529c2.cif
_cod_data_source_block           mo_las0401_1_0m
_cod_depositor_comments
;

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C43 H31 N3)'
_cod_original_formula_sum        'C86 H62 N6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1179.41
_cod_database_code               1554689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C62(H62), C58(H58), C57(H57), C73(H73), C24(H24), C20(H20), C72(H72),
 C16(H16), C70(H70), C22(H22), C60(H60), C69(H69), C28(H28), C66(H66), C15(H15),
  C63(H63), C79(H79), C47(H47), C74(H74), C18(H18), C82(H82), C4(H4), C59(H59),
 C27(H27), C46(H46), C80(H80), C54(H54), C29(H29), C37(H37), C6(H6), C13(H13),
 C43(H43), C39(H39), C31(H31), C49(H49), C83(H83), C78(H78), C7(H7), C75(H75),
 C45(H45), C84(H84), C50(H50), C11(H11), C3(H3), C77(H77), C85(H85), C42(H42),
 C1(H1), C44(H44), C36(H36), C2(H2), C40(H40), C8(H8), C53(H53), C9(H9),
 C33(H33), C10(H10), C41(H41), C52(H52), C51(H51), C35(H35), C34(H34)
;
_shelx_res_checksum              29810
_shelx_hkl_checksum              62314
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'