Multicolor fluorescence and electroluminescence of an ICT-type organic solid tuned by modulating the accepting nature of the central core
Wang, Kai; Huang, Shuo; Zhang, Yu; Zhao, Shanshan; Zhang, Hongyu; Wang, Yue; Chemical Science 4 (2013) 3288–; doi:10.1039/c3sc51091c

data_1514771
_publ_section_title
;
 Multicolor fluorescence and electroluminescence of an ICT-type organic
 solid tuned by modulating the accepting nature of the central core
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3288
_journal_paper_doi               10.1039/c3sc51091c
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C44 H38 F6 N4 O8 S2'
_chemical_formula_weight         928.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.35(3)
_cell_angle_beta                 76.40(3)
_cell_angle_gamma                65.63(3)
_cell_formula_units_Z            2
_cell_length_a                   11.445(2)
_cell_length_b                   12.104(2)
_cell_length_c                   17.978(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2184.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9070
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3367
_reflns_number_gt                4022
_reflns_number_total             7655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51091c.txt
_cod_data_source_block           wk-30
_cod_original_cell_volume        2183.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514771