Room-temperature proton transport and its effect on thermopower in a solid ionic semiconductor, TTFCOONH4
Kobayashi, Yuka; Fujii, Takenori; Terasaki, Ichiro; Kino, Hiori; Jin, Yongcheng; Hibino, Takashi; Kobayashi, Tetsuya; Nishibori, Eiji; Sawa, Hiroshi; Yoshikawa, Hideki; Terauchi, Takeshi; Sumi, Satoshi; Journal of Materials Chemistry A 1 (2013) 5089–; doi:10.1039/c3ta00011g

data_7239491
_publ_section_title
;
 Room-temperature proton transport and its effect on thermopower in a
 solid ionic semiconductor, TTFCOONH4
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5089
_journal_paper_doi               10.1039/c3ta00011g
_journal_volume                  1
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C7 H3 O2 S4, H4 N'
_chemical_formula_sum            'C7 H7 N O2 S4'
_chemical_formula_weight         265.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sep 18 16:55:28 2011'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8189(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.23950(10)
_cell_length_b                   3.99250(10)
_cell_length_c                   40.3716(7)
_cell_measurement_temperature    100
_cell_volume                     1005.60(3)
_computing_cell_refinement       'Synchrotron Powder(Eiji Nishibori,2007)'
_computing_data_reduction        'Synchrotron Powder'
_computing_structure_refinement  'Synchrotron Powder'
_diffrn_ambient_temperature      90
_diffrn_detector                 'Imaging Plate'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.94680
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_absorpt_coefficient_mu    2.244
_exptl_crystal_colour            ' orange'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             544
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        78.860
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7886
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        77.860
_pd_proc_2theta_range_min        2.000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_wR_factor       0.019
_pd_proc_wavelength              0.94680
_pd_spec_mounting                ' capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.058
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c3ta00011g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239491