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_1514772
_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_moiety         'C40 H28 N4 S2'
_chemical_formula_sum            'C40 H28 N4 S2'
_chemical_formula_weight         628.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6569(19)
_cell_length_b                   10.140(2)
_cell_length_c                   18.898(5)
_cell_measurement_temperature    291(2)
_cell_volume                     1627.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.9556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0409P)^2^+0.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2108
_reflns_number_total             2848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51091c.txt
_cod_data_source_block           1
_cod_original_cell_volume        1627.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1514772