Bright white-light emission from a novel donor-acceptor organic molecule in the solid state via intermolecular charge transfer
Xu-Hui Jin; Cheng Chen; Cai-Xia Ren; Li-Xuan Cai; Jie Zhang; Chem.Commun. 50 (2014) 15878–; doi:10.1039/C4cc07063A

data_7116122
_publ_section_title
;
 Bright white-light emission from a novel donor-acceptor organic molecule
 in the solid state via intermolecular charge transfer
;
_journal_name_full               Chem.Commun.
_journal_page_first              15878
_journal_paper_doi               10.1039/C4cc07063A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C27 H20 Cl2 N4 O4'
_chemical_formula_sum            'C27 H20 Cl2 N4 O4'
_chemical_formula_weight         535.37
_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                111.085(5)
_cell_angle_beta                 101.692(4)
_cell_angle_gamma                96.127(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0965(4)
_cell_length_b                   10.8426(5)
_cell_length_c                   12.8065(7)
_cell_measurement_reflns_used    4442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2570
_cell_measurement_theta_min      3.8100
_cell_volume                     1255.95(12)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8481
_diffrn_reflns_theta_full        74.50
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63641
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1298P)^2^+0.5225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                4298
_reflns_number_total             4945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07063a2.cif
_cod_data_source_block           L-Cl1
_cod_original_cell_volume        1255.95(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116122