#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005609.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_2005609
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2726
_journal_page_last 	2728
_publ_section_title
;
1-Hydroxy-2,1\l^5^-benzoxarsol-3-one Monohydrate
;
_chemical_formula_iupac 	'C7 H5 As1 O3, H2 O1'
_chemical_formula_sum            'C7 H7 As O4'
_[local]_cod_chemical_formula_sum_orig 'C7 H7 As1 O4'
_chemical_formula_weight 	230.05
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a 	5.1840(10)
_cell_length_b 	15.569(2)
_cell_length_c 	10.0530(15)
_cell_angle_alpha 	90.
_cell_angle_beta 	93.64(2)
_cell_angle_gamma 	90.
_cell_volume 	809.7(2)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.887
_exptl_crystal_density_meas 	1.87
_cell_measurement_temperature 	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 As 1 0.19062(13) 0.18920(4) 0.23983(7) 0.0360(3)
 O1 1 -0.3592(9) 0.1363(3) 0.4798(4) 0.0476(12)
 O2 1 -0.0640(9) 0.2045(3) 0.3690(4) 0.0450(12)
 O3 1 -0.0217(8) 0.2219(3) 0.1054(5) 0.0436(11)
 O4 1 0.4878(9) 0.1503(3) 0.0551(5) 0.0536(13)
 C1 1 -0.2190(13) -0.0229(4) 0.3452(6) 0.038(2)
 H1A 1 -0.3515(13) -0.0306(4) 0.4066(6) 0.080
 C2 1 -0.1346(14) -0.0909(4) 0.2711(7) 0.047(2)
 H2A 1 -0.2074(14) -0.1471(4) 0.2809(7) 0.080
 C3 1 0.0567(14) -0.0780(4) 0.1832(7) 0.045(2)
 H3B 1 0.1141(14) -0.1257(4) 0.1323(7) 0.080
 C4 1 0.1683(13) 0.0015(4) 0.1665(6) 0.039(2)
 H4A 1 0.3018(13) 0.0098(4) 0.1058(6) 0.080
 C5 1 0.0789(12) 0.0699(4) 0.2407(6) 0.0335(14)
 C6 1 -0.1106(11) 0.0574(4) 0.3278(6) 0.0305(14)
 C7 1 -0.1918(12) 0.1345(4) 0.4002(6) 0.0334(14)
 H31 1 0.0299 0.2578 0.0418 0.050
 H42 1 0.4262 0.1943 -0.0027 0.050
 H41 1 0.6344 0.1844 0.0629 0.050
_cod_database_code 2005609