Donor-Acceptor Single Cocrystal of Coronene and Perylene Diimide: Molecular Self-Assembly and Charge-Transfer Photoluminescence
Wang, Chen; Wang, Jianlin; Wu, Na; Xu, Miao; Yang, Xiaomei; lu, yalin; Zang, Ling; RSC Adv.  (2016) –; doi:10.1039/C6RA25447K

data_7227189
_publ_section_title
;
 Donor-Acceptor Single Cocrystal of Coronene and Perylene Diimide:
 Molecular Self-Assembly and Charge-Transfer Photoluminescence
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA25447K
_journal_year                    2016
_chemical_formula_moiety         'C36 H30 N2 O4, C24 H12'
_chemical_formula_sum            'C60 H42 N2 O4'
_chemical_formula_weight         854.95
_chemical_name_systematic        'PTCDI-C6 and coronene cocrystal'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                78.553(14)
_cell_angle_beta                 78.630(17)
_cell_angle_gamma                78.805(17)
_cell_formula_units_Z            1
_cell_length_a                   7.251(3)
_cell_length_b                   10.585(3)
_cell_length_c                   14.082(4)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.2698
_cell_measurement_theta_min      2.6818
_cell_volume                     1024.9(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7729
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_crystal_colour            'translucent dark red'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'diisopropyl ether vapor diffuse into chloroform solution'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0965P)^2^+0.1188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                1762
_reflns_number_total             3111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra25447k2.cif
_cod_data_source_block           I
_cod_database_code               7227189
_shelx_res_checksum              87564