Embedding Azobenzol-Decorated Tetraphenylethylene into the Polymer Matrix to Implement a Ternary Memory Device with High Working Temperature/Humidity.
Zhou, Pan-Ke; Zong, Lu-Lu; Song, Kai-Yue; Yang, Zhen-Cong; Li, Hao-Hong; Chen, Zhi-Rong; ACS applied materials & interfaces 13 (2021) 50350–50357; doi:10.1021/acsami.1c14686

data_4519088
_publ_section_title
;
 Embedding Azobenzol-Decorated Tetraphenylethylene into the Polymer Matrix
 to Implement a Ternary Memory Device with High Working
 Temperature/Humidity.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              50350
_journal_page_last               50357
_journal_paper_doi               10.1021/acsami.1c14686
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C32 H24 N2'
_chemical_formula_sum            'C32 H24 N2'
_chemical_formula_weight         436.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 121.647(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   54.739(9)
_cell_length_b                   5.6219(8)
_cell_length_c                   36.439(6)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.290
_cell_measurement_theta_min      2.266
_cell_volume                     9546(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52740
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8588.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       needle
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.2348
_refine_ls_R_factor_gt           0.1272
_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^)+(0.1387P)^2^+60.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3101
_refine_ls_wR_factor_ref         0.3748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3986
_reflns_number_total             8426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c14686_si_002.cif
_cod_data_source_block           c2-c
_cod_depositor_comments
;

2025-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H12 N'
_cod_original_formula_weight         218.27
_cod_original_formula_moiety         '0.5(C32 H24 N2)'
_cod_original_formula_units_Z            32
_cod_database_code               4519088
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-N2
 2.2 with sigma of 0.02
 N1-C7
 2.2 with sigma of 0.02
 C45-C46
 1.35 with sigma of 0.02
 C13-C14
 1.35 with sigma of 0.02
 C14-C21
 1.5 with sigma of 0.02
 C14-C15
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.005
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.02
Uanis(C13) = Uanis(C14)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43),
  C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56),
 C57(H57), C58(H58), C54(H54), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64)
4.b Fitted hexagon refined as free rotating group:
 C56(C57,C58,C53,C54,C55)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              2944
_shelx_hkl_checksum              45565
_shelx_fab_checksum              33345
_olex2_submission_special_instructions 'No special instructions were received'