Solvent-assisted planar structure of a stilbene-based salicylhydrazone compound: crystal structure, solvent- and aggregation-induced emission, and switchable luminescence colouration
Fang, Zong-Bin; Zhang, Bin; Yang, Qi-Zheng; Zheng, Wenxu; Hu, Xiao-Lin; Huang, Xi-He; Huang, Chang-Cang; Zhuang, Nai-Feng; Wu, Shu-Ting; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620008037

data_2022179
_publ_section_title
;
 Solvent-assisted planar structure of a stilbene-based salicylhydrazone
 compound: crystal structure, solvent- and aggregation-induced emission,
 and switchable luminescence colouration
;
_journal_coeditor_code           JX3056
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008037
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C30 H24 N4 O4, 2C2 H6 O S'
_chemical_formula_moiety         'C30 H24 N4 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C34 H36 N4 O6 S2'
_chemical_formula_weight         660.79
_chemical_name_systematic
'(<i>E</i>)-4,4'-(Ethene-1,2-diyl)bis[(<i>N</i>'<i>E</i>)-<i>N</i>'-(2-hydroxybenzylidene)benzohydrazide] dimethyl sulfoxide disolvate'
_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     direct
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 92.409(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7581(6)
_cell_length_b                   18.599(2)
_cell_length_c                   18.266(2)
_cell_measurement_reflns_used    2855
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.817
_cell_measurement_theta_min      2.232
_cell_volume                     1615.0(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17483
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'Ius 3.0'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0581P)^2^+1.0113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1714
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3056sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022179
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              82536
_shelx_res_checksum              10450
_shelxl_version_number           201.4