#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005142.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_2005142
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1845
_journal_page_last     1847
_publ_section_title
;
L-Histidyl-L-tyrosinium Dichloride Dihydrate,
C~15~H~20~N~4~O~4~^2+^.2Cl^-^.2H~2~O
;
_chemical_formula_iupac     'C15 H20 N4 O4 2+ , 2Cl - , 2H2 O'
_chemical_formula_moiety     'C15 H20 N4 O4 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum     'C15 H24 Cl2 N4 O6'
_chemical_formula_structural     'C15 H20 N4 O4 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_weight     427.28
_symmetry_cell_setting     'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_symmetry_space_group_name_H-M     'P 21'
_cell_length_a     6.6813(4)
_cell_length_b     14.7787(9)
_cell_length_c     10.2608(9)
_cell_angle_alpha     90.00
_cell_angle_beta     96.29(2)
_cell_angle_gamma     90.00
_cell_volume     1007.06(12)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.409
_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
Cl1 1  .39459(10)  .49999(5)  .30959(6)  .0422(2)
Cl2 1 -0.37090(14) 1.09801(6)  .12361(10)  .0665(3)
OW1 1 -0.1667(4)  .5847(2)  .9610(3)  .0648(7)
H1W1 1 -0.324(7)    .595(4)    .924(5)    .090(14)
H2W1 1 -0.133(7)    .620(4)    .929(5)    .069(16)
OW2 1 -0.2244(4)  .4142(2)  .4933(3)  .0504(6)
H1W2 1 -0.325(7)    .427(3)    .455(4)    .065(13)
H2W2 1 -0.139(10)   .448(5)    .505(6)    .12(3)
N1 1  -.0358(4)  .9442(2)  .9006(2)  .0360(5)
H1N1 1 -0.148(5)    .960(2)    .849(3)    .036(8)
H2N1 1  .025(6)    .998(3)    .942(3)    .059(10)
H3N1 1 -0.100(5)    .906(3)    .959(4)    .046(9)
C1 1  .1108(4)  .8912(2)  .8329(2)  .0337(6)
HC1 1  .147(4)    .921(2)    .753(3)    .028(7)
C2 1  .0142(4)  .8000(2)  .7926(2)  .0327(6)
O1 1  -.0866(3)  .76088(15)  .8686(2)  .0448(5)
C3 1  .3071(4)  .8783(2)  .9225(3)  .0364(6)
H1C3 1  .375(5)    .936(3)    .947(3)    .049(9)
H2C3 1  .395(5)    .840(2)    .883(3)    .038(8)
C4 1  .2841(4)  .8386(2) 1.0541(3)  .0311(6)
C5 1  .2888(4)  .7330(2) 1.2065(3)  .0415(7)
HC5 1  .294(5)    .680(3)   1.244(4)    .054(10)
C6 1  .2602(4)  .8781(2) 1.1703(3)  .0363(6)
HC6 1  .245(5)    .939(3)   1.188(3)    .047(9)
N3 1  .3001(3)  .7467(2) 1.0802(2)  .0386(5)
HN3 1  .318(6)    .706(3)   1.020(4)    .058(11)
N4 1  .2625(3)  .8108(2) 1.2619(3)  .0393(6)
HN4 1  .252(5)    .817(3)   1.332(4)    .038(10)
N2 1  .0541(4)  .7679(2)  .6784(2)  .0343(5)
HN2 1  .108(5)    .795(3)    .633(3)    .041(10)
C7 1  -.0100(4)  .6795(2)  .6296(3)  .0349(6)
HC7 1  -.011(5)    .644(2)    .693(3)    .035(8)
C8 1  .1381(4)  .6483(2)  .5368(3)  .0357(6)
O2 1  .2651(3)  .69610(15)  .4991(2)  .0450(5)
O3 1  .1062(3)  .56279(13)  .4988(2)  .0440(5)
HO3 1  .201(7)    .549(3)    .427(5)    .079(13)
C9 1 -0.2267(4)  .6808(2)  .5596(3)  .0377(6)
H1C9 1 -0.321(5)    .697(2)    .619(3)    .040(8)
H2C9 1 -0.265(5)    .621(3)    .536(3)    .049(9)
C10 1 -0.2434(4)  .7385(2)  .4379(3)  .0344(6)
C11 1 -0.2188(4)  .7024(2)  .3149(3)  .0381(6)
HC11 1 -0.207(5)    .636(3)    .301(3)    .043(9)
C12 1 -0.2234(4)  .7565(2)  .2045(3)  .0412(7)
HC12 1 -0.215(5)    .733(3)    .112(4)    .053(9)
C13 1 -0.2504(4)  .8488(2)  .2168(3)  .0379(7)
C14 1 -0.2775(4)  .8855(2)  .3369(3)  .0417(7)
HC14 1 -0.291(5)    .948(3)    .344(4)    .055(10)
C15 1 -0.2730(5)  .8311(2)  .4460(3)  .0399(7)
HC15 1 -0.289(5)    .852(3)    .523(4)    .050(10)
O4 1 -0.2550(3)  .9008(2)  .1049(2)  .0517(6)
HO4 1 -0.289(6)    .952(3)    .122(4)    .048(11)