#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013922.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_2013922
loop_
_publ_author_name
'Naumova, Marina I.'
'Kuratieva, Natalia V.'
'Podberezskaya, Nina V.'
'Naumov, Dmitry Yu.'
_publ_section_title
;
The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i53
_journal_page_last               i55
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cs H2 P O2'
_chemical_formula_moiety         'H2 O2 P , Cs'
_chemical_formula_structural     'Cs H2 P O2'
_chemical_formula_sum            'Cs H2 O2 P'
_chemical_formula_weight         197.90
_chemical_name_common            'Caesium hypophosphite'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3776(9)
_cell_length_b                   6.6271(6)
_cell_length_c                   7.9165(10)
_cell_measurement_temperature    298(2)
_cell_volume                     439.52(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.991
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cs 0.63434(6) 0.2500 0.13628(8) 0.0404(3) Uani d S 1 . . Cs
P 0.3901(3) 0.7500 0.3333(4) 0.0461(6) Uani d S 1 . . P
H1 0.528(13) 0.7500 0.425(15) 0.055 Uiso d S 1 . . H
H2 0.255(13) 0.7500 0.453(16) 0.055 Uiso d S 1 . . H
O 0.3849(5) 0.5577(9) 0.2368(9) 0.0584(15) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs 0.0410(4) 0.0360(4) 0.0443(4) 0.000 -0.0005(2) 0.000
P 0.0511(14) 0.0427(14) 0.0445(14) 0.000 0.0017(11) 0.000
O 0.065(3) 0.036(3) 0.074(4) 0.003(2) 0.012(3) 0.000(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs O 7_565 3.026(5) ?
Cs O . 3.026(5) yes
Cs O 6_656 3.094(5) ?
Cs O 4 3.094(5) yes
Cs O 3_645 3.221(7) yes
Cs O 5_665 3.221(7) ?
P O . 1.487(6) yes
P O 7_575 1.487(6) ?
P H1 . 1.37(11) yes
P H2 . 1.48(12) yes
O Cs 6_556 3.094(5) ?
O Cs 5_665 3.221(7) ?