#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004922.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_2004922
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1226
_journal_page_last    	1228
_publ_section_title
;
3,3-Bis(2-imidazolyl)propionic Acid Hemihydrate
;
_chemical_formula_iupac    	'2C9 H10 N4 O2 , H2 O'
_chemical_formula_moiety    	' 2 C9 H10 N4 O2 , H2 O '
_chemical_formula_sum            'C18 H22 N8 O5'
_[local]_cod_chemical_formula_sum_orig ' C18 H22 N8 O5 '
_chemical_formula_weight    	430.42
_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,-y,-z'
'-x+1/2,y+1/2,-z+1/2'
'x+1/2,-y+1/2,z+1/2'
_cell_length_a    	9.484(2)
_cell_length_b    	7.812(2)
_cell_length_c    	26.171(5)
_cell_angle_alpha    	90
_cell_angle_beta    	94.64(3)
_cell_angle_gamma    	90
_cell_volume    	1932.6(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.48
_cell_measurement_temperature    	293
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
O1 1.0000 0.8785(5) -0.1478(5) 0.4461(1) 0.0448
O2 1.0000 0.8820(4) 0.1361(5) 0.4431(1) 0.0359
O3 1.0000 0.9421(5) 0.5722(5) 0.5503(2) 0.0394
O11 1.0000 0.8405(4) 0.0758(5) 0.8042(1) 0.0391
O12 1.0000 0.7224(4) 0.1004(5) 0.8723(1) 0.0345
N1 1.0000 0.7248(5) 0.4549(6) 0.4875(2) 0.0286
N2 1.0000 0.5711(5) 0.2674(6) 0.4594(2) 0.0280
N3 1.0000 0.5479(5) 0.0377(6) 0.5798(2) 0.0282
N4 1.0000 0.6520(4) 0.2644(6) 0.6170(2) 0.0271
N11 1.0000 0.5734(5) 0.6656(6) 0.7843(2) 0.0254
N12 1.0000 0.4827(5) 0.6808(6) 0.8574(2) 0.0267
N13 1.0000 0.4210(5) 0.2336(6) 0.7658(2) 0.0348
N14 1.0000 0.3305(5) 0.2626(6) 0.8401(2) 0.0335
C1 1.0000 0.8499(6) -0.0035(9) 0.4625(2) 0.033(2)
C2 1.0000 0.7659(6) -0.0053(7) 0.5093(2) 0.030(2)
C3 1.0000 0.7424(6) 0.1720(7) 0.5335(2) 0.025(1)
C4 1.0000 0.6793(6) 0.2945(7) 0.4941(2) 0.023(1)
C5 1.0000 0.6450(6) 0.5281(8) 0.4470(2) 0.037(2)
C6 1.0000 0.5497(6) 0.4128(8) 0.4294(2) 0.037(2)
C7 1.0000 0.6467(6) 0.1548(8) 0.5765(2) 0.027(2)
C8 1.0000 0.4860(6) 0.0762(8) 0.6245(2) 0.033(2)
C9 1.0000 0.5494(6) 0.2133(7) 0.6482(2) 0.028(2)
C11 1.0000 0.7567(6) 0.1530(8) 0.8304(2) 0.027(2)
C12 1.0000 0.7051(6) 0.3294(7) 0.8109(2) 0.032(2)
C13 1.0000 0.5700(6) 0.3893(7) 0.8343(2) 0.027(2)
C14 1.0000 0.5453(6) 0.5771(7) 0.8253(2) 0.025(2)
C15 1.0000 0.5278(6) 0.8318(8) 0.7903(2) 0.036(2)
C16 1.0000 0.4726(6) 0.8408(8) 0.8355(2) 0.036(2)
C17 1.0000 0.4423(6) 0.2912(7) 0.8127(2) 0.025(2)
C18 1.0000 0.2870(7) 0.1621(8) 0.7634(2) 0.041(2)
C19 1.0000 0.2309(7) 0.1772(8) 0.8083(2) 0.041(2)
H31 1.0000 0.992(6) 0.666(5) 0.545(2) 0.0700
H32 1.0000 0.898(5) 0.605(6) 0.577(2) 0.0700
H1 1.0000 0.8077(5) 0.5154(6) 0.5096(2) 0.0700
H2 1.0000 0.5117(5) 0.1541(6) 0.4554(2) 0.0700
H3 1.0000 0.8399(6) 0.2230(7) 0.5481(2) 0.0700
H4 1.0000 0.7218(4) 0.3680(6) 0.6233(2) 0.0700
H5 1.0000 0.6574(6) 0.6521(8) 0.4325(2) 0.0700
H6 1.0000 0.4725(6) 0.4292(8) 0.3987(2) 0.0700
H8 1.0000 0.4014(6) 0.0081(8) 0.6382(2) 0.0700
H9 1.0000 0.5256(6) 0.2693(7) 0.6829(2) 0.0700
H11 1.0000 0.6218(5) 0.6178(6) 0.7526(2) 0.0700
H12 1.0000 0.4482(5) 0.6461(6) 0.8931(2) 0.0700
H13 1.0000 0.5833(6) 0.3669(7) 0.8740(2) 0.0700
H14 1.0000 0.3213(5) 0.2976(6) 0.8784(2) 0.0700
H15 1.0000 0.5352(6) 0.9325(8) 0.7641(2) 0.0700
H16 1.0000 0.4291(6) 0.9501(8) 0.8515(2) 0.0700
H18 1.0000 0.2367(7) 0.1035(8) 0.7307(2) 0.0700
H19 1.0000 0.1310(7) 0.1344(8) 0.8174(2) 0.0700
H21 1.0000 0.8197(6) -0.0828(7) 0.5373(2) 0.0700
H22 1.0000 0.6662(6) -0.0586(7) 0.4986(2) 0.0700
H121 1.0000 0.7855(6) 0.4195(7) 0.8200(2) 0.0700
H122 1.0000 0.6843(6) 0.3229(7) 0.7710(2) 0.0700