AIE-active aurones for circularly polarized luminescence and trace water detection.
Duan, Wenzeng; Liu, Wenjing; Liu, Houting; Ji, Honghan; Huo, Yanmin; Wang, Huaiwei; Gong, Shuwen; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc05399c

data_7131057
_publ_section_title
;
 AIE-active aurones for circularly polarized luminescence and trace water
 detection.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05399c
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C15 H9 N O4'
_chemical_formula_weight         267.23
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-08-18 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.025(2)
_cell_angle_beta                 93.364(3)
_cell_angle_gamma                96.825(4)
_cell_formula_units_Z            1
_cell_length_a                   3.8550(4)
_cell_length_b                   6.9039(7)
_cell_length_c                   11.2145(11)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      49.724
_cell_measurement_theta_min      5.943
_cell_volume                     295.75(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1492
_diffrn_reflns_point_group_measured_fraction_full 0.594
_diffrn_reflns_point_group_measured_fraction_max 0.594
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.447
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             138
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 169 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -4.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1743P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.203
_reflns_Friedel_fraction_full    0.201
_reflns_Friedel_fraction_max     0.201
_reflns_number_gt                1040
_reflns_number_total             1242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05399c2.cif
_cod_data_source_block           220728b
_cod_database_code               7131057
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              77733
_shelx_hkl_checksum              15444