#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005347.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_2005347
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2246
_journal_page_last  2248
_publ_section_title
;
N,N,N',N'-Tetramethylethylenediammonium Dihydrogendiphosphate Dihydrate
;
_chemical_formula_iupac  'C6 H18 N2 2+, H2 P2 O7 2-, 2H2 O1'
_chemical_formula_moiety  '[(C H3)2 NH(C H2)2 NH(C H3)2] H2 P2 O7.2H2 O'
_chemical_formula_sum  'C6 H24 N2 O9 P2'
_chemical_formula_structural  '[(C H3)2 NH(C H2)2 NH(C H3)2] H2 P2 O7.2H2 O'
_chemical_formula_weight  330.21
_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  8.407(2)
_cell_length_b  9.181(2)
_cell_length_c  10.950(3)
_cell_angle_alpha  69.03(1)
_cell_angle_beta  68.57(2)
_cell_angle_gamma  77.71(1)
_cell_volume  731.3(3)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.500
_exptl_crystal_density_meas  1.42
_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
 P1 1 0.30039(5) 0.67415(5) 0.53991(4) 0.02402(15)
 P2 1 0.21049(5) 0.73348(5) 0.79851(4) 0.02454(15)
 OE22 1 0.3128(2) 0.6742(2) 0.89524(12) 0.0347(3)
 OE23 1 0.1607(2) 0.9133(2) 0.7674(2) 0.0447(4)
 OE11 1 0.1412(2) 0.7634(2) 0.51574(13) 0.0387(3)
 OE12 1 0.4614(2) 0.70118(15) 0.42141(12) 0.0326(3)
 OE21 1 0.0551(2) 0.6572(2) 0.83328(13) 0.0369(3)
 OE13 1 0.2722(2) 0.4968(2) 0.6008(2) 0.0441(4)
 OL12 1 0.3394(2) 0.7146(2) 0.65549(13) 0.0377(3)
 N1 1 0.2491(2) 0.6745(2) 1.1475(2) 0.0297(3)
 N2 1 -0.1914(2) 0.7568(2) 0.6677(2) 0.0319(4)
 C4 1 0.2621(2) 0.3869(2) 1.2227(2) 0.0314(4)
 C1 1 0.1797(2) 0.5325(2) 1.2620(2) 0.0334(4)
 C5 1 -0.2382(4) 0.7928(4) 0.5410(3) 0.0540(6)
 C2 1 0.4293(3) 0.6863(3) 1.1297(2) 0.0446(5)
 C3 1 0.1382(4) 0.8174(3) 1.1694(3) 0.0513(6)
 C6 1 -0.2461(3) 0.8911(3) 0.7226(3) 0.0517(6)
 OW1 1 0.3383(2) 1.0877(2) 0.8034(2) 0.0513(4)
 OW2 1 -0.1529(2) 0.6857(2) 1.0827(2) 0.0590(5)
 H1C4 1 0.2378(24) 0.3955(22) 1.1391(21) 0.030(5)
 H1C1 1 0.2009(25) 0.5337(22) 1.3443(21) 0.034(5)
 H2C1 1 0.0584(30) 0.5422(25) 1.2769(22) 0.043(6)
 H2C4 1 0.3752(29) 0.3722(24) 1.2081(21) 0.040(6)
 HN1 1 0.2537(25) 0.6668(23) 1.0696(21) 0.031(5)
 HN2 1 -0.0905(30) 0.7475(25) 0.6423(22) 0.036(6)
 H1C2 1 0.4647(30) 0.7759(30) 1.0568(26) 0.056(7)
 H1C5 1 -0.1902(33) 0.8834(32) 0.4796(27) 0.060(7)
 H1C6 1 -0.1984(32) 0.9791(32) 0.6481(27) 0.061(7)
 H2C6 1 -0.2075(34) 0.8602(31) 0.8072(29) 0.066(8)
 H2C2 1 0.4366(30) 0.6944(27) 1.2067(27) 0.053(7)
 H3C6 1 -0.3601(36) 0.9027(30) 0.7528(26) 0.059(7)
 H1C3 1 0.1361(35) 0.8222(31) 1.2563(30) 0.069(8)
 H2C5 1 -0.1893(37) 0.7024(35) 0.5021(29) 0.075(9)
 H1W1 1 0.2744(41) 1.1527(39) 0.8389(33) 0.081(10)
 H3C2 1 0.5058(33) 0.5904(31) 1.1092(25) 0.058(7)
 H2C3 1 0.1885(36) 0.9062(35) 1.0961(30) 0.070(8)
 H2W1 1 0.4053(36) 1.1374(32) 0.7352(30) 0.060(8)
 HE13 1 0.3569(36) 0.4441(31) 0.5958(27) 0.060(8)
 H3C5 1 -0.3567(39) 0.8080(31) 0.5658(28) 0.070(8)
 HE23 1 0.2363(39) 0.9550(36) 0.7740(31) 0.078(10)
 H3C3 1 0.0263(40) 0.8041(33) 1.1831(29) 0.077(9)
 H2W2 1 -0.1462(36) 0.6040(36) 1.1291(31) 0.064(9)
 H1W2 1 -0.0930(39) 0.6758(35) 1.0110(35) 0.074(9)
_cod_database_code 2005347