Thallium selenate (Tl~2~SeO~4~) in a paraelastic phase by X-ray powder diffraction
Matsuo, Yasumitsu; Tokoyoda, Yoshihide; Hatori, Junko; Komukae, Masaru; Ikehata, Seiichiro; Acta Crystallographica Section C 61 (2005) i39–i40; doi:10.1107/S0108270105003100

data_2014953
_publ_section_title
;
 Thallium selenate (Tl~2~SeO~4~) in a paraelastic phase by X-ray powder
 diffraction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i39
_journal_page_last               i40
_journal_paper_doi               10.1107/S0108270105003100
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Tl2 Se O4'
_chemical_formula_moiety         'O4 Se1 Tl2'
_chemical_formula_structural     'Tl2 Se O4'
_chemical_formula_sum            'O4 Se Tl2'
_chemical_formula_weight         551.78
_chemical_name_common            'Tl2 Se O4'
_chemical_name_systematic
;
Thallium selenate
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_type_scat_source
'International Tables for Crystallography (Vol. IV)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   6.2916(2)
_cell_length_b                   6.2916(2)
_cell_length_c                   8.1964(2)
_cell_measurement_temperature    683
_cell_volume                     280.980(14)
_computing_cell_refinement       'RINT Server Software'
_computing_data_collection       'RINT Server Software (Rigaku, 1994)'
_computing_data_reduction        'RINT Server Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2001)'
_computing_publication_material  RIETAN2000
_computing_structure_refinement  RIETAN2000
_computing_structure_solution    'RIETAN2000 (Izumi & Ikeda, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku RINT-2000'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_exptl_absorpt_coefficient_mu    115.678
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.52(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     69
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            ty1005.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        280.980(10)
_cod_original_sg_symbol_Hall     '-P 6 c 2 c'
_cod_original_formula_sum        'O4 Se1 Tl2'
_cod_database_code               2014953