AIE-active smart cyanostyrene luminogens: polymorphism-dependent multicolor mechanochromism
Yang, Wei; Liu, Chunlin; Lu, Shuang; Du, Jinya; Gao, Qingyun; Zhang, Ronghua; Liu, Yi; Yang, Changying; Journal of Materials Chemistry C 6 (2018) 290–; doi:10.1039/C7TC04773H

data_7236987
_publ_section_title
;
 AIE-active smart cyanostyrene luminogens: polymorphism-dependent
 multicolor mechanochromism
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              290
_journal_paper_doi               10.1039/C7TC04773H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C28 H22 F N3 O2'
_chemical_formula_weight         451.48
_chemical_name_systematic        NAIF
_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-2014/7
_audit_update_record
;
2017-10-13 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                109.070(3)
_cell_angle_beta                 91.048(3)
_cell_angle_gamma                106.353(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8722(3)
_cell_length_b                   12.1460(5)
_cell_length_c                   15.6701(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1177.38(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11748
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.288
_diffrn_reflns_theta_min         4.043
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             472
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0032(7)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3612
_reflns_number_total             4635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04773h2.cif
_cod_data_source_block           exp_544
_cod_original_cell_volume        1177.38(8)
_cod_database_code               7236987
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71061
_shelx_hkl_checksum              83334