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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/2/2005704.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_2005704
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	3167
_journal_page_last    	3169
_publ_section_title
;
Ethylmethylglyoxal Bis(amidinohydrazonium) Dichloride--water (1/2)
;
_chemical_formula_iupac    	'C7 H18 N8 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum    	'C7 H22 Cl2 N8 O2'
_chemical_formula_weight    	321.23
_symmetry_cell_setting    	'monoclinic, No. 14'
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	14.945(3)
_cell_length_b    	11.416(2)
_cell_length_c    	9.674(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	105.03(3)
_cell_angle_gamma    	90.00
_cell_volume    	1594.0(5)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.339
_exptl_crystal_density_meas    	1.32(1)
_cell_measurement_temperature    	193(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 0.52440(11) 0.48225(13) 0.2543(2) 0.0467(5)
    Cl2 1 0.97357(11) 0.20781(12) 0.2345(2) 0.0424(5)
    O1 1 1.3582(3) -0.4973(4) -0.0268(5) 0.0462(12)
    H1C 1 1.3734(52) -0.4908(67) -0.0991(73) 0.069
    H1D 1 1.3954(52) -0.5051(78) 0.0348(78) 0.069
    O2 1 1.1601(3) 0.7250(4) 0.0620(5) 0.0441(11)
    H2C 1 1.1324(52) 0.7259(66) 0.1169(79) 0.066
    H2D 1 1.1102(50) 0.7415(61) -0.0171(77) 0.066
    N1 1 1.1859(4) 0.4765(4) 0.0597(6) 0.0349(12)
    H1B 1 1.1878(46) 0.5449(59) 0.0709(68) 0.052
    H1A 1 1.2233(45) 0.4574(60) 0.0320(71) 0.052
    N2 1 1.0638(3) 0.4453(4) 0.1592(5) 0.0333(11)
    H2B 1 1.0657(41) 0.5208(56) 0.1877(63) 0.050
    H2A 1 1.0346(43) 0.3961(57) 0.1904(67) 0.050
    C1 1 1.1289(3) 0.4065(4) 0.1020(5) 0.0247(11)
    N3 1 1.1368(3) 0.2898(4) 0.0893(5) 0.0332(12)
    H3A 1 1.1000(43) 0.2586(60) 0.1062(69) 0.050
    N4 1 1.2015(3) 0.2478(4) 0.0239(5) 0.0313(11)
    C2 1 1.2024(4) 0.1359(5) 0.0043(6) 0.0339(14)
    C3 1 1.2770(4) 0.0934(5) -0.0588(6) 0.0338(13)
    N5 1 1.2820(3) -0.0175(4) -0.0688(5) 0.0311(10)
    N6 1 1.3508(3) -0.0613(4) -0.1241(6) 0.0350(12)
    H6N 1 1.3817(45) -0.0207(60) -0.1450(67) 0.053
    C4 1 1.3636(4) -0.1784(5) -0.1232(6) 0.0337(13)
    N7 1 1.3128(4) -0.2482(5) -0.0684(7) 0.0441(14)
    H7F 1 1.2751(53) -0.2268(66) -0.0496(81) 0.066
    H7E 1 1.3227(48) -0.3256(65) -0.0577(72) 0.066
    N8 1 1.4292(4) -0.2187(4) -0.1780(7) 0.052(2)
    H8B 1 1.4372(51) -0.2971(64) -0.1909(78) 0.078
    H8A 1 1.4543(54) -0.1771(68) -0.2155(82) 0.078
    C5 1 1.1366(3) 0.0501(4) 0.0407(5) 0.0378(14)
    H5B 1 1.0746(3) 0.0867(4) 0.0234(5) 0.057
    H5A 1 1.1311(3) -0.0188(4) -0.0230(5) 0.057
    C6 1 1.1669(3) 0.0113(4) 0.1905(5) 0.070(2)
    H6A 1 1.2270(3) -0.0282(4) 0.2069(5) 0.105
    H6B 1 1.1212(3) -0.0431(4) 0.2105(5) 0.105
    H6C 1 1.1729(3) 0.0794(4) 0.2539(5) 0.105
    C7 1 1.3399(4) 0.1806(6) -0.1054(8) 0.056(2)
    H7A 1 1.3412(25) 0.1640(25) -0.2042(18) 0.084
    H7B 1 1.4027(8) 0.1742(27) -0.0424(30) 0.084
    H7C 1 1.3164(18) 0.2602(6) -0.0996(46) 0.084