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_7061044
_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 H36 N4, C H2 Cl2'
_chemical_formula_sum            'C56 H38 Cl2 N4'
_chemical_formula_weight         837.80
_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             2020-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                70.51
_cell_angle_beta                 86.90
_cell_angle_gamma                64.39
_cell_formula_units_Z            2
_cell_length_a                   12.057
_cell_length_b                   12.616
_cell_length_c                   16.803
_cell_measurement_reflns_used    573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.40
_cell_measurement_theta_min      7.90
_cell_volume                     2160.507
_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      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18872
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.177
_diffrn_reflns_theta_min         4.089
_exptl_absorpt_coefficient_mu    1.688
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0897P)^2^+1.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7150
_reflns_number_total             7631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04428a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7061043--7061044.cif.'
_cod_original_cell_volume        2160.5
_cod_database_code               7061044
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_shelx_res_checksum              1857
_olex2_submission_special_instructions 'No special instructions were received'