The crystal structure and electronic properties of three novel charge transfer co-crystals TCNQFn–triphenylene (n = 0, 2, 4)
Payne, Simon; Andrusenko, Iryna; Papi, Francesco; Potticary, Jason; Gemmi, Mauro; Hall, Simon R.; CrystEngComm 25 (2023) 828–834; doi:10.1039/D2CE01127A

data_7246079
_publ_section_title
;
 The crystal structure and electronic properties of three novel charge
 transfer co-crystals TCNQFn--triphenylene (n = 0, 2, 4)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              828
_journal_page_last               834
_journal_paper_doi               10.1039/D2CE01127A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H16 N4'
_chemical_formula_weight         432.49
_chemical_name_systematic        triphenylene-TCNQ
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_type_scat_source           'Doyle & Turner (1968)'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.4(5)
_cell_angle_beta                 83.9(5)
_cell_angle_gamma                72.9(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8(1)
_cell_length_b                   11.2(2)
_cell_length_c                   17.7(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1261(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'single-electron detector MEDIPIX'
_diffrn_detector_type            'ASI Timepix'
_diffrn_measured_fraction_theta_full 0.662
_diffrn_measured_fraction_theta_max 0.662
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_measurement_method
'stepwise precession-assisted 3D electron diffration'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_unetI/netI     0.2264
_diffrn_reflns_Laue_measured_fraction_full 0.662
_diffrn_reflns_Laue_measured_fraction_max 0.662
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3423
_diffrn_reflns_point_group_measured_fraction_full 0.662
_diffrn_reflns_point_group_measured_fraction_max 0.662
_diffrn_reflns_theta_full        0.960
_diffrn_reflns_theta_max         0.960
_diffrn_reflns_theta_min         0.091
_diffrn_source                   '120 kV electron microscope'
_diffrn_source_type              'LaB6 gun'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            scarlet
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             182
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1747
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      2.896
_refine_ls_R_factor_all          0.5020
_refine_ls_R_factor_gt           0.4104
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6773
_refine_ls_wR_factor_ref         0.7287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                712
_reflns_number_total             1747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01127a1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7246079--7246081.cif.'
_cod_original_cell_volume        1261(44)
_cod_database_code               7246079
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60748
_shelx_hkl_checksum              30812