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_7246080
_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_moiety         'C12 H2 F2 N4, C18 H12'
_chemical_formula_sum            'C30 H14 F2 N4'
_chemical_formula_weight         468.46
_chemical_name_common            'TCNQF2, Triphenylene'
_chemical_name_systematic
'7,7,8,8-tetracyanoquinodimethane, 9,10-Benzophenanthrene Isochrysene Benzo[l]phenanthrene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 98.4(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4(2)
_cell_length_b                   7.18(5)
_cell_length_c                   32.2(2)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.970
_cell_measurement_theta_min      0.060
_cell_volume                     2150(5)
_computing_cell_refinement       Pets
_computing_data_reduction        Pets
_computing_molecular_graphics    Mercury
_computing_publication_material  Shelxle
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'single-electron detector MEDIPIX'
_diffrn_detector_type            'ASI Timepix'
_diffrn_measured_fraction_theta_full 0.702
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120'
_diffrn_measurement_method
'stepwise precession-assisted 3D electron diffraction'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.2382
_diffrn_reflns_av_unetI/netI     0.1746
_diffrn_reflns_Laue_measured_fraction_full 0.702
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4250
_diffrn_reflns_point_group_measured_fraction_full 0.702
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        0.970
_diffrn_reflns_theta_max         0.970
_diffrn_reflns_theta_min         0.060
_diffrn_source                   '120 kV electron microscope'
_diffrn_source_type              'LaB6 gun'
_exptl_absorpt_coefficient_mu    0.014
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             375
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.3730
_refine_ls_R_factor_gt           0.3066
_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^)+(0.4158P)^2^+6.7800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6648
_refine_ls_wR_factor_ref         0.7159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                955
_reflns_number_total             1641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01127a1.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246079--7246081.cif.'
_cod_original_cell_volume        2156(50)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246080
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81079
_shelx_hkl_checksum              42388