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_4002214
_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         'C12 H4 N4, C14 H10'
_chemical_formula_sum            'C26 H14 N4'
_chemical_formula_weight         382.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5838(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5276(3)
_cell_length_b                   12.9749(4)
_cell_length_c                   7.0126(2)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.348
_cell_measurement_theta_min      2.414
_cell_volume                     1010.31(5)
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0166
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_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       -9
_diffrn_reflns_number            10489
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.055
_diffrn_reflns_theta_min         2.414
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0705 before and 0.0352 after correction. The Ratio of minimum to maximum transmission is 0.9374. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.257
_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         0.221
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0817P)^2^+0.0894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1195
_reflns_number_total             1539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b01383_si_002.cif
_cod_data_source_block           AN_TCNQ_300K
_cod_database_code               4002214
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5A-H5A
 0.93 with sigma of 0.01
 H5A-C6A \\sim H5A-C11A_$1
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C5A, C6A, C7A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C11A, C10A, C9A, C8A, C7A, C6A}
as
{C6A, C7A, C8A, C9A, C10A, C11A}
{C5A, C6A, C7A, C8A}
as
{C5B, C6B, C7B, C8B}
5. Others
 Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C5B)=Sof(H5B)=0.5*(1-FVAR(2))
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C5B(H5B), C7B(H7B), C8B(H8B)
;
_shelx_res_checksum              25720
_shelx_hkl_checksum              67