TlHP~2~O~7~: structure determination from X-ray powder diffraction data
Ivashkevich, Ludmila S.; Selevich, Kirill A.; Lyakhov, Alexander S.; Selevich, Anatoly F.; Acta Crystallographica Section E 63 (2007) m38–m40; doi:10.1107/S1600536806054778

data_2212012
_publ_section_title
;
 TlHP~2~O~7~: structure determination from X-ray powder diffraction
 data
;
_journal_coeditor_code           BC3027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m38
_journal_page_last               m40
_journal_paper_doi               10.1107/S1600536806054778
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Tl H P2 O7'
_chemical_formula_moiety         'H O7 P2 Tl'
_chemical_formula_sum            'H O7 P2 Tl'
_chemical_formula_weight         379.33
_chemical_name_systematic
;
thallium(III) hydrogen diphosphate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 105.8725(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.78516(15)
_cell_length_b                   9.09283(17)
_cell_length_c                   7.24420(12)
_cell_measurement_temperature    295
_cell_volume                     556.617(17)
_computing_cell_refinement       'FULLPROF (Rodr\'iguez-Carvajal, 2001)'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'FULLPROF and PLATON (Spek, 2003)'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'EXPO (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'HZG-4A (Carl Zeiss, Jena)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_number            1036
_exptl_absorpt_coefficient_mu    61.290
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.527
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_F_000             672
_refine_ls_goodness_of_fit_all   0.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     52
_refine_ls_number_restraints     8
_refine_ls_shift/su_max          0.03
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bc3027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        556.62(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212012