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_7021011
_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_moiety         'C7 H3 O2 S4, C6 H8 N'
_chemical_formula_sum            'C13 H11 N O2 S4'
_chemical_formula_weight         341.47
_chemical_name_common            'Anilinium Tetrathiafulvalene-2-Carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.8516(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.82440(10)
_cell_length_b                   6.26990(10)
_cell_length_c                   26.3613(5)
_cell_measurement_reflns_used    40647
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      1.55
_cell_volume                     1450.92(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38609
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.5479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3933
_reflns_number_total             4607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt32464d.txt
_cod_data_source_block           TTFCOONH3Ph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021011