Trithallium hydrogen bis(sulfate), Tl~3~H(SO~4~)~2~, in the super-ionic phase by X-ray powder diffraction
Matsuo, Yasumitsu; Kawachi, Shinya; Shimizu, Yuya; Ikehata, Seiichiro; Acta Crystallographica Section C 58 (2002) i92–i94; doi:10.1107/S0108270102008569

data_2012819
_publ_section_title
;
 Trithallium hydrogen bis(sulfate), Tl~3~H(SO~4~)~2~, in the
 super-ionic phase by X-ray powder diffraction
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i92
_journal_page_last               i94
_journal_paper_doi               10.1107/S0108270102008569
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Tl3 H (SO4)2'
_chemical_formula_moiety         'H O8 S2 Tl3'
_chemical_formula_structural     'Tl3 H (SO4)2'
_chemical_formula_sum            'H O8 S2 Tl3'
_chemical_formula_weight         806.28
_chemical_name_common            'Tl3 H (SO4)2'
_chemical_name_systematic
;
Trithallium hydrogen bis(sulfate)
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_type_scat_source
'International Tables for Crystallography (Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.9376(4)
_cell_length_b                   5.9376(4)
_cell_length_c                   22.0966(9)
_cell_measurement_temperature    293
_cell_volume                     674.65(7)
_computing_cell_refinement       'RIETAN2000 (Izumi & Ikeda, 2000)'
_computing_data_collection
'RINT server software (Rigaku Corporation, 19??)'
_computing_data_reduction        'RINT server software'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2001)'
_computing_publication_material  RIETAN2000
_computing_structure_refinement  RIETAN2000
_computing_structure_solution    RIETAN2000
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku RINT-1400'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    106.6
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.9460(10)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_number_reflns         268
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            iz1021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        674.65(6)
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2012819