Multi-stimuli responsive properties and structure–property studies of tetraphenylethylene functionalized arylimidazole derivatives
Guo, Shengmei; Zhang, Gaobin; Chen, Fangjie; Ni, Yingyong; Huang, Jianyan; Kong, Lin; Yang, Jiaxiang; New Journal of Chemistry 45 (2021) 21327–21333; doi:10.1039/D1NJ04428A

data_7061043
_publ_section_title
;
 Multi-stimuli responsive properties and structure--property studies of
 tetraphenylethylene functionalized arylimidazole derivatives
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21327
_journal_page_last               21333
_journal_paper_doi               10.1039/D1NJ04428A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C55 H38 N4'
_chemical_formula_sum            'C55 H38 N4'
_chemical_formula_weight         754.89
_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     iterative
_audit_creation_date             2020-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.510(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.8295(13)
_cell_length_b                   9.8166(3)
_cell_length_c                   19.5245(6)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      47.166
_cell_measurement_theta_min      2.705
_cell_volume                     8171.0(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      192.99
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35804
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.433
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8602.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             13930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04428a2.cif
_cod_data_source_block           g
_cod_depositor_comments
'Adding full bibliography for 7061043--7061044.cif.'
_cod_database_code               7061043
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C21
 1.38 with sigma of 0.001
 C109-C108
 with sigma of 0.02
 C112-C107
 with sigma of 0.02
 C108-C107
 with sigma of 0.02
 C110-C109
 with sigma of 0.02
 C111-C110
 with sigma of 0.02
 C112-C111
 with sigma of 0.02
3. Rigid bond restraints
 C19, N8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C16, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 N7, C96
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C94) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 C108, C111, C112, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107, C108, C109, C110, C111, C112
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, N7, C96, C97, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=
 Sof(C1D)=Sof(H1D)=1-FVAR(1)
 Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=
 Sof(H111)=Sof(C112)=Sof(H112)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90),
  C91(H91), C94(H94), C96(H96), C97(H97), C98(H98), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112)
;
_shelx_res_checksum              82167
_olex2_submission_special_instructions 'No special instructions were received'