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#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/18/2101862.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101862
loop_
_publ_author_name
'Artioli, G.'
'Masciocchi, N.'
'Galli, E.'
_publ_section_title
;
 The Elusive Crystal Structure of Uric Acid Dihydrate: Implication for
 Epitaxial Growth During Biomineralization
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              498
_journal_page_last               503
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C5 H4 N4 O3 ,2H2 O'
_chemical_formula_sum            'C5 H8 N4 O5'
_chemical_formula_weight         204.15
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2n'
_symmetry_space_group_name_H-M   'P n a b'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4090(10)
_cell_length_b                   17.549(3)
_cell_length_c                   6.3320(10)
_cell_volume                     823.3(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.15
_exptl_crystal_density_diffrn    1.646
_[local]_cod_data_source_file    na0077.cif
_[local]_cod_data_source_block   na0077a
_[local]_cod_cif_authors_sg_Hall '-P 2bc -2n'
_cod_database_code               2101862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,-y,z
-x,-y,-z
x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
O1 .98055(13) .10058(5) .02678(15) .0709(6) 1.0
O2 .7690(6) -.10385(7) .4526(3) .0472(14) 0.5
N1 .86868(14) .00815(7) .24593(16) .0527(6) 1.0
N2 .83086(14) .13247(6) .33470(14) .0501(7) 1.0
C1 .75 .09818(9) .5 .0506(12) 1.0
C2 .90090(19) .08153(7) .1869(2) .0620(11) 1.0
C3 .7832(4) .02218(11) .4310(4) .0382(17) 0.5
C4 .7801(4) -.03346(12) .4328(3) .0336(16) 0.5
H1 .9178(14) -.0373(5) .1669(14) .061(4) 1.0
H2 .8465(12) .1893(4) .3141(14) .050(4) 1.0
Ow .9014(2) .28182(6) .2670(3) .1022(9) 1.0
Hw1 .804(2) .3095(9) .216(2) .172(9) 1.0
Hw2 .927(2) .3057(9) .3979(17) .204(11) 1.0