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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005585.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_2005585
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2720
_journal_page_last 	2724
_publ_section_title
;
Acid Salts of Phosphoenolpyruvic Acid (H~3~PEP):
NaH~5~(PEP)~2~.2H~2~O and KH~5~(PEP)~2~
;
_chemical_formula_moiety 	'Na 1+ , C6 H9 O12 P2 1- , 2H2 O'
_chemical_formula_sum 	'C6 H13 Na O14 P2'
_chemical_formula_weight 	394.09
_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 	5.395(3)
_cell_length_b 	5.742(2)
_cell_length_c 	11.428(4)
_cell_angle_alpha 	82.06(3)
_cell_angle_beta 	87.64(4)
_cell_angle_gamma 	83.32(4)
_cell_volume 	348.1(3)
_cell_formula_units_Z 	1
_exptl_crystal_density_diffrn 	1.880(2)
_cell_measurement_temperature 	85(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
 Na 1 0.5 0.5 0.5 0.0113(2)
 P 1 0.23317(4) 1.00821(4) 0.35084(2) 0.0068(1)
 O1 1 -0.01990(14) 1.14547(14) 0.31174(7) 0.0115(2)
 O2 1 0.20588(14) 0.75680(13) 0.39516(7) 0.0098(2)
 O3 1 0.36519(14) 1.13955(13) 0.43234(7) 0.0098(2)
 O4 1 0.40166(15) 0.99648(13) 0.23155(7) 0.0110(2)
 O5 1 0.79159(15) 0.88861(14) 0.09730(8) 0.0142(2)
 O6 1 0.84149(16) 1.27148(15) 0.03996(7) 0.0138(2)
 O7 1 0.80999(15) 0.56746(14) 0.34360(7) 0.0113(2)
 C1 1 0.7282(2) 1.1006(2) 0.09885(9) 0.0102(2)
 C2 1 0.5060(2) 1.1855(2) 0.16960(9) 0.0094(2)
 C3 1 0.4259(2) 1.4139(2) 0.16831(10) 0.0120(2)
 H1 1 -0.0603(42) 1.2718(42) 0.3257(20) 0.035(6)
 H3 0.50 0.4505(78) 1.0470(75) 0.4757(38) 0.027(10)
 H6 1 0.9428(44) 1.2246(42) 0.0000(22) 0.036(6)
 H31 1 0.2872(34) 1.4687(32) 0.2133(16) 0.018(4)
 H32 1 0.5156(39) 1.5383(39) 0.1248(19) 0.032(6)
 H71 1 0.7549(41) 0.6405(39) 0.2838(20) 0.031(6)
 H72 1 0.9278(42) 0.6354(40) 0.3643(20) 0.033(6)