Switching of Transfer Characteristics of an Organic Field-Effect Transistor by Phase Transitions: Sensitive Response to Molecular Dynamics and Charge Fluctuation
Yokokura, Seiya; Takahashi, Yukihiro; Nonaka, Hiroki; Hasegawa, Hiroyuki; Harada, Jun; Inabe, Tamotsu; Kumai, Reiji; Okamoto, Hiroshi; Matsushita, Michio M.; Awaga, Kunio; Chemistry of Materials 27 (2015) 4441–; doi:10.1021/acs.chemmater.5b01383

data_4002216
_publ_section_title
;
 Switching of Transfer Characteristics of an Organic Field-Effect
 Transistor by Phase Transitions: Sensitive Response to Molecular Dynamics
 and Charge Fluctuation
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4441
_journal_paper_doi               10.1021/acs.chemmater.5b01383
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         '2(C6 H2 N2), 2(C7 H5)'
_chemical_formula_sum            'C26 H14 N4'
_chemical_formula_weight         382.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.884(4)
_cell_angle_beta                 107.171(4)
_cell_angle_gamma                94.998(4)
_cell_formula_units_Z            2
_cell_length_a                   11.370(3)
_cell_length_b                   12.818(3)
_cell_length_c                   6.9180(17)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.093
_cell_measurement_theta_min      2.349
_cell_volume                     958.7(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.213
_diffrn_reflns_theta_min         1.596
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.887626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0592 before and 0.0221 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0715 before and 0.0204 after correction.
 The Ratio of minimum to maximum transmission is 0.89.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 18238 reflections, Rint = 0.0312
 (11630 with I > 3sig(I), Rint = 0.0273)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0600P)^2^+0.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6628
_reflns_number_total             7657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b01383_si_004.cif
_cod_data_source_block           AN_TCNQ_100K
_cod_original_cell_volume        958.8(4)
_cod_database_code               4002216
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5058(11) 0.4942(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26)
;
_shelx_res_checksum              63255
_shelx_hkl_checksum              43816
_olex2_submission_special_instructions 'No special instructions were received'