Nopinone-based aggregation-induced emission (AIE)-active difluoroboron β-diketonate complex: photophysical, electrochemical and electroluminescence properties
Jiang, Qian; Zhang, Mingguang; Wang, Zhonglong; Song, Jie; Yang, Yiqin; Li, Wenchao; Gu, Wen; Xu, Xu; Xu, Haijun; Wang, Shifa; RSC Advances 8 (2018) 30055–; doi:10.1039/C8RA05031G

data_7231434
_publ_section_title
;
 Nopinone-based aggregation-induced emission (AIE)-active difluoroboron
 \b-diketonate complex: photophysical, electrochemical and
 electroluminescence properties
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              30055
_journal_paper_doi               10.1039/C8RA05031G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C17 H19 N0 O2'
_chemical_formula_weight         255.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.5307(4)
_cell_length_b                   9.5307(4)
_cell_length_c                   12.9688(7)
_cell_measurement_temperature    130(2)
_cell_volume                     1020.19(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             411
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2596
_reflns_number_total             3153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra05031g2.cif
_cod_data_source_block           xhj
_cod_database_code               7231434