A novel ionic AIE smart responsive material with multiple structural transformations
Xu, Zixuan; Su, Linhan; Chen, Xiaofen; Yang, Ying; RSC Advances 11 (2021) 20911–20915; doi:10.1039/D1RA03090F

data_7243054
_publ_section_title
;
 A novel ionic AIE smart responsive material with multiple structural
 transformations
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              20911
_journal_page_last               20915
_journal_paper_doi               10.1039/D1RA03090F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C36 H38 Br2 N4 O2'
_chemical_formula_weight         718.52
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-31 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.30793(16)
_cell_length_b                   15.8271(3)
_cell_length_c                   25.9265(7)
_cell_measurement_reflns_used    13185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.600
_cell_measurement_theta_min      3.413
_cell_volume                     3405.90(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13185
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.712
_exptl_transmission_factor_min   0.619
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0307P)^2^+26.4830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5359
_reflns_number_total             5976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03090f2.cif
_cod_data_source_block           xuzx_0530
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243054
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              39205