5-(2,6-Bis((E)-4-(dimethylamino)styryl)-1-ethylpyridin-4(1H)-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione: aggregation-induced emission, polymorphism, mechanochromism, and thermochromism
Zhou, Yibin; Qian, Lebin; Liu, Miaochang; Huang, Xiaobo; Wang, Yuxiang; Cheng, Yixiang; Gao, Wenxia; Wu, Ge; Wu, Huayue; Journal of Materials Chemistry C 5 (2017) 9264–; doi:10.1039/C7TC02746J

data_7236860
_publ_section_title
;
 5-(2,6-Bis((E)-4-(dimethylamino)styryl)-1-ethylpyridin-4(1H)-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione:
 aggregation-induced emission, polymorphism, mechanochromism, and
 thermochromism
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9264
_journal_paper_doi               10.1039/C7TC02746J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C72 H86 N6 O8'
_chemical_formula_weight         1163.46
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-01 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.545(3)
_cell_angle_beta                 93.186(2)
_cell_angle_gamma                110.150(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7343(14)
_cell_length_b                   14.7727(15)
_cell_length_c                   15.7694(15)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.238
_cell_measurement_theta_min      4.841
_cell_volume                     3210.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17908
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5969
_reflns_number_total             11282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02746j2.cif
_cod_data_source_block           cd16763
_cod_database_code               7236860
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              62955
_shelx_hkl_checksum              88345