#------------------------------------------------------------------------------
#$Date: 2022-07-05 23:52:02 +0300 (Tue, 05 Jul 2022) $
#$Revision: 276570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/72/1567228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567228
loop_
_publ_author_name
'Kosterina, E. V.'
'Troyanov, S. I.'
'Kemnitz, E.'
'Aslanov, L. A.'
_publ_section_title
;
 Synthesis and Crystal Structure of Acid Phosphites RbH2PO3, CsH2PO3, and
 TlH2PO3
;
_journal_issue                   7
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              458
_journal_page_last               462
_journal_paper_doi               10.1023/A:1011377229855
_journal_volume                  27
_journal_year                    2001
_chemical_formula_moiety         'Tl, H2 O3 P'
_chemical_formula_sum            'H2 O3 P Tl'
_chemical_formula_weight         285.36
_chemical_name_common
;
Tallium dihydrogenphosphate(III)
;
_chemical_name_systematic
;
Tallium phosphite
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'manually at INEOS RAS'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.603(1)
_cell_length_b                   6.785(1)
_cell_length_c                   8.836(2)
_cell_volume                     395.86(12)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_exptl_crystal_density_diffrn    4.788
_exptl_crystal_F_000             484
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.153
_cod_data_source_file            R23-25old.cif
_cod_data_source_block           compound_R25old
_cod_original_cell_volume        395.9(1)
_cod_database_code               1567228
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl Tl 0.49179(6) 0.94840(5) 0.7446(2) 0.0147(3)
P P 0.5330(6) 0.5117(11) 0.5006(7) 0.0130(8)
O(1) O 0.631(2) 0.653(2) 0.602(2) 0.026(3)
O(2) O 0.666(1) 0.351(1) 0.433(1) 0.016(2)
O(3) O 0.353(2) 0.412(2) 0.580(1) 0.017(2)
H(1) H 0.48(2) 0.57(3) 0.39(3) 0.02
H(2) H 0.27(3) 0.37(3) 0.53(2) 0.02
