1 : 2 charge-transfer complexes of perylene and coronene with perylene diimide, and the ambipolar transistors
Sato, Ryonosuke; Yoo, Dongho; Mori, Takehiko; CrystEngComm 21 (2019) 3218–; doi:10.1039/C9CE00456D

data_7232656
_publ_section_title
;
 1&#x2009;:&#x2009;2 charge-transfer complexes of perylene and coronene
 with perylene diimide, and the ambipolar transistors
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3218
_journal_paper_doi               10.1039/C9CE00456D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C24 H12, 2(C36 H30 N2 O4)'
_chemical_formula_sum            'C96 H72 N4 O8'
_chemical_formula_weight         1409.65
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-03-19 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.3194(9)
_cell_angle_beta                 100.5763(9)
_cell_angle_gamma                98.4908(9)
_cell_formula_units_Z            1
_cell_length_a                   10.51253(19)
_cell_length_b                   11.3405(2)
_cell_length_c                   14.6657(3)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    270
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      3.12
_cell_volume                     1673.12(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14447
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0251P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1978
_reflns_number_total             5210
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9ce00456d2.cif
_cod_data_source_block           COPDI
_cod_depositor_comments
'Adding full bibliography for 7232655--7232656.cif.'
_cod_original_cell_volume        1673.12(5)
_cod_database_code               7232656
_shelx_res_checksum              6361