Asymmetrical hole/electron transport in donor–acceptor mixed-stack cocrystals
Sato, Ryonosuke; Kawamoto, Tadashi; Mori, Takehiko; Journal of Materials Chemistry C 7 (2019) 567–; doi:10.1039/C8TC05190A

data_7237541
_publ_section_title
;
 Asymmetrical hole/electron transport in donor--acceptor mixed-stack
 cocrystals
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              567
_journal_paper_doi               10.1039/C8TC05190A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C16 H10 S4, C12 H2 F2 N4'
_chemical_formula_sum            'C28 H12 F2 N4 S4'
_chemical_formula_weight         570.67
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-08-15 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.866(3)
_cell_angle_beta                 109.641(3)
_cell_angle_gamma                97.879(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9104(5)
_cell_length_b                   8.8995(6)
_cell_length_c                   10.3989(7)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    270
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.96
_cell_volume                     621.80(8)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0779
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6806
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        63.513
_diffrn_reflns_theta_max         63.513
_diffrn_reflns_theta_min         4.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             290.00
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1979P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2908
_refine_ls_wR_factor_ref         0.3315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1162
_reflns_number_total             2011
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8tc05190a2.cif
_cod_data_source_block           (4T)(F2TCNQ)
_cod_original_cell_volume        621.80(7)
_cod_database_code               7237541
_shelx_res_checksum              61962
_shelx_hkl_checksum              44877