#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005551.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_2005551
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2480
_journal_page_last    	2482
_publ_section_title
;
Triclinic Form of Tetraaqua(orotato-N,O)magnesium(II) Hydrate
at 153 K
;
_chemical_formula_iupac    	'[Mg (C5 H2 N2 O4) (H2 O)4] , H2 O'
_chemical_formula_sum    	'C5 H12 Mg N2 O9'
_chemical_formula_weight    	268.48
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.135(1)
_cell_length_b    	8.338(2)
_cell_length_c    	10.089(2)
_cell_angle_alpha    	80.53(3)
_cell_angle_beta    	71.16(3)
_cell_angle_gamma    	67.56(3)
_cell_volume    	524.5(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.700
_exptl_crystal_density_meas    	1.70(1)
_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
    Mg1 1 0.24658(7) 0.35082(6) 0.67661(5) 0.0154(2)
    N1 1 0.2577(2) 0.17876(15) 0.86213(12) 0.0150(3)
    C2 1 0.2485(2) 0.2131(2) 0.99113(14) 0.0149(3)
    O2 1 0.2426(2) 0.35557(13) 1.01891(10) 0.0192(2)
    N3 1 0.2443(2) 0.0843(2) 1.09682(12) 0.0160(3)
    H3 1 0.229(3) 0.112(3) 1.183(2) 0.025(5)
    C4 1 0.2482(2) -0.0776(2) 1.08229(14) 0.0159(3)
    O4 1 0.2372(2) -0.18135(13) 1.18663(10) 0.0199(2)
    C5 1 0.2629(2) -0.1110(2) 0.94422(14) 0.0170(3)
    H5 1 0.271(3) -0.217(3) 0.928(2) 0.022(4)
    C6 1 0.2636(2) 0.0187(2) 0.84334(14) 0.0151(3)
    C7 1 0.2627(2) -0.0032(2) 0.69617(14) 0.0167(3)
    O5 1 0.2700(2) -0.14467(13) 0.66634(11) 0.0248(3)
    O6 1 0.2517(2) 0.12889(13) 0.61315(10) 0.0187(2)
    O7 1 0.2571(2) 0.53873(15) 0.77327(12) 0.0243(3)
    H7A 1 0.259(4) 0.637(3) 0.757(3) 0.043(6)
    H7B 1 0.253(4) 0.508(3) 0.859(3) 0.052(7)
    O8 1 0.2454(2) 0.4782(2) 0.48673(12) 0.0243(3)
    H8A 1 0.307(4) 0.549(3) 0.457(3) 0.048(7)
    H8B 1 0.198(4) 0.469(3) 0.425(3) 0.045(6)
    O9 1 -0.0885(2) 0.44763(14) 0.74824(11) 0.0179(2)
    H9A 1 -0.137(3) 0.518(3) 0.811(2) 0.033(5)
    H9B 1 -0.143(4) 0.371(3) 0.780(3) 0.045(6)
    O10 1 0.5826(2) 0.26320(13) 0.59877(11) 0.0185(2)
    H10A 1 0.649(4) 0.209(3) 0.657(3) 0.042(6)
    H10B 1 0.632(3) 0.208(3) 0.525(2) 0.035(5)
    O1 1 0.1409(2) 0.1414(2) 0.37733(13) 0.0407(4)
    H1A 1 0.182(4) 0.132(3) 0.448(3) 0.053(7)
    H1B 1 0.013(6) 0.160(5) 0.404(4) 0.105(13)
_cod_database_code 2005551