#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012281.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_2012281
loop_
_publ_author_name
'Lebrun, Nathalie'
'Mahe, Fabrice'
'Lamiot, Jocelyne'
'Foulon, Michel'
'Petit, Jean Claude'
_publ_section_title
;
A new crystalline phase of nitric acid dihydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1129
_journal_page_last               1131
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'H N O3 , 2H2 O'
_chemical_formula_moiety         'N O3, H3 O, H2 O'
_chemical_formula_sum            'H5 N O5'
_chemical_formula_weight         99.05
_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                 97.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.674(3)
_cell_length_b                   12.920(4)
_cell_length_c                   6.484(3)
_cell_measurement_temperature    225
_cell_volume                     803.0(10)
_diffrn_ambient_temperature      225
_exptl_crystal_density_diffrn    1.638
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 
;
_cod_database_code               2012281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
NA .027(2) .018(2) .029(3) -.003(2) .007(2) -.007(3)
O1A .0186(19) .0252(18) .055(3) .0038(12) -.0033(18) -.002(2)
O2A .0277(17) .0149(17) .051(3) .0069(13) .0023(17) -.002(2)
O3A .0270(18) .0238(19) .069(3) -.0053(15) .007(2) -.008(2)
O4A .0221(16) .0243(19) .052(4) .0017(16) .005(2) .006(2)
O5A .0274(18) .023(2) .026(3) -.0021(13) -.004(2) .002(2)
NB .022(2) .023(3) .024(4) .001(2) .001(2) .001(2)
O1B .0211(18) .0259(18) .042(3) .0020(13) .0119(18) -.0020(18)
O2B .0283(17) .023(2) .054(3) .0092(14) .0075(18) -.003(2)
O3B .0299(18) .029(2) .047(3) -.0066(15) .0065(19) .002(2)
O4B .0291(18) .0262(19) .035(3) -.0013(14) .001(2) .002(2)
O5B .030(2) .0273(18) .044(3) -.0039(15) .012(2) .001(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
NA -.1046(4) .4615(3) .2011(6) .0240(13) Uani d . 1 . N
O1A -.2333(3) .4701(2) .1371(5) .0304(12) Uani d . 1 . O
O2A -.0548(3) .3712(2) .2277(5) .0314(12) Uani d . 1 . O
O3A -.0312(3) .5375(2) .2344(6) .0401(12) Uani d . 1 . O
O4A .2080(3) .3880(3) .3896(6) .0327(13) Uani d . 1 . O
O5A .3732(3) .2385(2) .3409(6) .0261(13) Uani d . 1 . O
NB .0952(4) .0813(3) .2027(7) .0232(11) Uani d . 1 . N
O1B .2157(3) .0731(2) .1442(5) .0289(12) Uani d . 1 . O
O2B .0487(3) .1701(2) .2239(5) .0352(13) Uani d . 1 . O
O3B .0301(3) .0035(3) .2393(5) .0350(12) Uani d . 1 . O
O4B -.1882(3) .1659(2) .3909(6) .0303(12) Uani d . 1 . O
O5B -.3676(3) .2819(2) .2136(6) .0331(13) Uani d . 1 . O
H1A .245(4) .459(4) .369(7) .051(10) Uiso d . 1 . H
H2A .265(4) .338(3) .366(8) .053(10) Uiso d . 1 . H
H3A .135(5) .384(4) .338(9) .062(11) Uiso d . 1 . H
H4A .332(6) .194(4) .257(10) .074(11) Uiso d . 1 . H
H5A .395(5) .217(4) .457(9) .042(9) Uiso d . 1 . H
H1B -.218(5) .101(3) .381(9) .069(12) Uiso d . 1 . H
H2B -.249(4) .207(3) .328(7) .050(10) Uiso d . 1 . H
H3B -.114(4) .170(4) .344(8) .072(12) Uiso d . 1 . H
H4B -.343(5) .343(4) .210(8) .046(7) Uiso d . 1 . H
H5B -.440(5) .270(4) .262(9) .068(11) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
NA O1A 1.263(4) yes
NA O2A 1.265(4) yes
NA O3A 1.214(4) yes
O4A H1A 1.00(5) yes
O4A H2A .88(5) yes
O4A H3A .75(5) yes
O5A H4A .86(4) yes
O5A H5A .80(3) yes
NB O1B 1.278(4) yes
NB O2B 1.246(4) yes
NB O3B 1.227(4) yes
O4B H1B .89(3) yes
O4B H2B .89(3) yes
O4B H3B .82(3) yes
O5B H4B .83(3) yes
O5B H5B .82(3) yes