Exploring the semiconductor properties of a charge transfer cocrystal of 1-aminopyrene and TCNQ
Mandal, Arkalekha; Choudhury, Anwesha; Kumar, Rahul; Iyer, Parameswar Krishnan; Mal, Prasenjit; CrystEngComm 22 (2020) 720–727; doi:10.1039/C9CE01507H

data_7235203
_publ_section_title
;
 Exploring the semiconductor properties of a charge transfer cocrystal of
 1-aminopyrene and TCNQ
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              720
_journal_page_last               727
_journal_paper_doi               10.1039/C9CE01507H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C28 H15 N5'
_chemical_formula_weight         421.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2019-05-12 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.099(2)
_cell_angle_beta                 91.152(2)
_cell_angle_gamma                97.907(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7858(2)
_cell_length_b                   8.7123(2)
_cell_length_c                   18.1329(4)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.49
_cell_measurement_theta_min      4.94
_cell_volume                     1047.50(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18660
_diffrn_reflns_theta_full        75.49
_diffrn_reflns_theta_max         75.49
_diffrn_reflns_theta_min         4.94
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clear
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1199
_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^)+(0.0340P)^2^+4.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2771
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                3240
_reflns_number_total             4215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01507h2.cif
_cod_data_source_block           ark12
_cod_depositor_comments
;Adding full bibliography for 7235203.cif.

 Adding full bibliography for 7235203.cif.
;
_cod_database_code               7235203