Ionic semiconductor: DC and AC conductivity of anilinium tetrathiafulvalene-2-carboxylate.
Kobayashi, Yuka; Sumi, Satoshi; Terauchi, Takeshi; Hashizume, Daisuke; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3821–3826; doi:10.1039/c2dt32464d

data_7021012
_publ_section_title
;
 Ionic semiconductor: DC and AC conductivity of anilinium
 tetrathiafulvalene-2-carboxylate.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3821
_journal_page_last               3826
_journal_paper_doi               10.1039/c2dt32464d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_analytical     'C13 H11 N O2 S4'
_chemical_formula_moiety         'C6 H8 N, C7 H3 O2 S4'
_chemical_formula_sum            'C13 H11 N O2 S4'
_chemical_formula_weight         341.492
_chemical_name_common            'Anilinium tetrathiafulvalene-2-carboxylate'
_chemical_name_systematic        ' Anilinium tetrathiafulvalene-2-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.838(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9395(2)
_cell_length_b                   6.3387(1)
_cell_length_c                   26.9154(6)
_cell_measurement_temperature    300
_cell_volume                     1514.31(5)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     1.303800
_diffrn_source                   synchrotron
_diffrn_source_type              'BL02B2 SPring-8'
_exptl_crystal_density_diffrn    1.4979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  orange
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        78.9800
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7898
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        75.0000
_pd_proc_2theta_range_min        4.0100
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.03722
_pd_proc_ls_prof_wR_expected     0.02496
_pd_proc_ls_prof_wR_factor       0.05045
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.0215
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.05219
_refine_ls_R_Fsqd_factor         0.05248
_refine_ls_R_I_factor            0.05539
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c2dt32464d.txt
_cod_data_source_block           single_phase
_cod_original_cell_volume        1514.30(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021012