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_7246081
_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 H12 F4 N4'
_chemical_formula_weight         504.45
_chemical_name_systematic        Triphenylene-TCNQF4
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_type_scat_source           'Doyle & Turner (1968)'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-23 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.3(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8(4)
_cell_length_b                   17.4(3)
_cell_length_c                   9.20(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2173(8)
_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 0.731
_diffrn_measured_fraction_theta_max 0.731
_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  0.3314
_diffrn_reflns_av_unetI/netI     0.2036
_diffrn_reflns_Laue_measured_fraction_full 0.731
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2606
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        0.960
_diffrn_reflns_theta_max         0.960
_diffrn_reflns_theta_min         0.090
_diffrn_source                   '120 kV electron microscope'
_diffrn_source_type              'LaB6 gun'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             386
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         839
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      2.357
_refine_ls_R_factor_all          0.4199
_refine_ls_R_factor_gt           0.3533
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.009
_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          0.5815
_refine_ls_wR_factor_ref         0.6369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                477
_reflns_number_total             839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01127a1.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7246079--7246081.cif.'
_cod_original_cell_volume        2173(76)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246081
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2359
_shelx_hkl_checksum              5325