#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006469.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_2006469
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1182
_journal_page_last   1184
_publ_section_title
;
 Sodium 1,6-Hexanediammonium Cyclotriphosphate Dihydrate
;
loop_
_publ_author_name
  "Thabet, H\'edi"
  'Jouini, Amor'
_chemical_formula_moiety   'C6 H22 N2 Na O11 P3'
_chemical_formula_sum   'C6 H22 N2 Na O11 P3'
_chemical_formula_structural   'Na NH3(CH2)6NH3 P3 O9,2H2O'
_chemical_formula_iupac   'Na + , C6 H18 N2 2+ , P3 O9 3- , 2H2 O'
_chemical_formula_weight   414.16
_symmetry_cell_setting   triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall   '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a   8.6190(10)
_cell_length_b   13.9830(10)
_cell_length_c   7.3440(10)
_cell_angle_alpha   94.170(10)
_cell_angle_beta   68.690(10)
_cell_angle_gamma   102.140(10)
_cell_volume   806.19(13)
_cell_formula_units_Z   2
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.706
_exptl_crystal_density_meas   1.697
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0259
_refine_ls_wR_factor_obs  .0696
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  P1  .78599(6)  .38092(4)  .02905(7)  .02052(15) Uani d . 1 . P
  P2  .75518(6)  .21307(3)  -.21320(7)  .02214(15) Uani d . 1 . P
  P3 1.07298(6)  .34943(3)  -.30658(7)  .01779(14) Uani d . 1 . P
  Na  .79030(10)  .42711(5)  -.45614(11)  .0263(2) Uani d . 1 . Na
  OE11  .7196(2)  .44029(10)  -.0755(2)  .0300(3) Uani d . 1 . O
  OE12  .7554(2)  .39670(12)  .2375(2)  .0346(4) Uani d . 1 . O
  OL12  .7148(2)  .26663(9)  -.0041(2)  .0231(3) Uani d . 1 . O
  OL13  .9871(2)  .38691(9)  -.0876(2)  .0208(3) Uani d . 1 . O
  OE21  .6861(2)  .25810(11)  -.3367(2)  .0320(4) Uani d . 1 . O
  OE22  .7058(2)  .10699(10)  -.1747(2)  .0369(4) Uani d . 1 . O
  OL23  .9599(2)  .24126(9)  -.2981(2)  .0224(3) Uani d . 1 . O
  OE31 1.0557(2)  .40997(10)  -.4520(2)  .0247(3) Uani d . 1 . O
  OE32 1.2459(2)  .33605(10)  -.3284(2)  .0253(3) Uani d . 1 . O
  OW1  .4558(3)  .08052(13)  -.7975(3)  .0395(4) Uani d . 1 . O
  OW2  .5651(2)  .52488(13)  -.3369(3)  .0354(4) Uani d . 1 . O
  N1  .3466(3)  .36833(13)  .0053(3)  .0290(4) Uani d . 1 . N
  N2  .4118(2)  .17356(13)  -.4461(3)  .0278(4) Uani d . 1 . N
  C1  .2851(3)  .2749(2)  .1196(3)  .0297(5) Uani d . 1 . C
  C2 1.1058(3)  .2262(2)  .1372(3)  .0300(5) Uani d . 1 . C
  C3 1.0519(3)  .1265(2)  -.7636(3)  .0290(5) Uani d . 1 . C
  C4  .8805(3)  .0713(2)  -.7644(4)  .0321(5) Uani d . 1 . C
  C5  .8255(3)  -.0281(2)  -.6616(3)  .0297(5) Uani d . 1 . C
  C6  .3389(3)  .0840(2)  -.3214(3)  .0302(5) Uani d . 1 . C
  H1W1  .408(4)  .031(2)  -.800(4)  .052(9) Uiso d . 1 . H
  H2W1  .530(4)  .089(2)  -.890(5)  .049(9) Uiso d . 1 . H
  H1W2  .467(5)  .529(2)  -.300(5)  .063(10) Uiso d . 1 . H
  H2W2  .605(6)  .561(3)  -.425(7)  .101(15) Uiso d . 1 . H
  H1N1  .290(4)  .407(2)  .075(4)  .045(8) Uiso d . 1 . H
  H2N1  .325(3)  .3615(17)  -.105(4)  .033(6) Uiso d . 1 . H
  H3N1  .466(4)  .389(2)  -.023(5)  .066(9) Uiso d . 1 . H
  H1N2  .506(4)  .1990(19)  -.427(4)  .041(7) Uiso d . 1 . H
  H2N2  .343(3)  .2163(19)  -.413(4)  .038(7) Uiso d . 1 . H
  H3N2  .434(3)  .1561(19)  -.568(4)  .043(7) Uiso d . 1 . H
  H1C1  .294(3)  .2913(19)  .243(4)  .044(7) Uiso d . 1 . H
  H2C1  .358(3)  .2327(17)  .048(4)  .031(6) Uiso d . 1 . H
  H1C2 1.097(3)  .2154(17)  .008(4)  .032(6) Uiso d . 1 . H
  H2C2 1.035(3)  .2644(19)  .204(4)  .042(7) Uiso d . 1 . H
  H1C3 1.136(3)  .0863(17)  -.830(4)  .033(6) Uiso d . 1 . H
  H2C3 1.052(3)  .1344(17)  -.629(4)  .038(6) Uiso d . 1 . H
  H1C4  .885(3)  .0632(19)  -.897(4)  .048(7) Uiso d . 1 . H
  H2C4  .796(3)  .1107(18)  -.700(4)  .040(7) Uiso d . 1 . H
  H1C5  .911(3)  -.0655(17)  -.720(3)  .031(6) Uiso d . 1 . H
  H2C5  .812(3)  -.0156(17)  -.529(4)  .031(6) Uiso d . 1 . H
  H1C6  .426(3)  .0397(18)  -.364(4)  .038(6) Uiso d . 1 . H
  H2C6  .321(4)  .1043(19)  -.186(4)  .051(8) Uiso d . 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  P1  .0187(3)  .0229(3)  .0210(3)  .0064(2)  -.0078(2)  -.0038(2)
  P2  .0221(3)  .0180(3)  .0229(3)  -.0034(2)  -.0078(2)  .0016(2)
  P3  .0153(2)  .0174(2)  .0203(3)  .0023(2)  -.0060(2)  .0024(2)
  Na  .0252(4)  .0263(4)  .0291(4)  .0025(3)  -.0121(3)  .0049(3)
  OE11  .0296(8)  .0262(7)  .0411(8)  .0112(6)  -.0177(7)  -.0021(6)
  OE12  .0319(8)  .0477(9)  .0231(8)  .0095(7)  -.0092(6)  -.0089(7)
  OL12  .0206(7)  .0226(7)  .0222(7)  .0005(5)  -.0047(5)  .0018(5)
  OL13  .0181(7)  .0209(7)  .0238(7)  .0037(5)  -.0087(5)  -.0030(5)
  OE21  .0305(8)  .0342(8)  .0344(8)  -.0032(6)  -.0196(7)  .0034(6)
  OE22  .0420(9)  .0185(7)  .0398(9)  -.0071(6)  -.0090(7)  .0022(6)
  OL23  .0215(7)  .0176(6)  .0243(7)  .0023(5)  -.0047(6)  -.0009(5)
  OE31  .0229(7)  .0256(7)  .0263(7)  .0017(6)  -.0098(6)  .0076(6)
  OE32  .0180(7)  .0295(7)  .0291(7)  .0065(6)  -.0075(6)  .0030(6)
  OW1  .0422(10)  .0262(9)  .0319(10)  -.0071(8)  -.0001(8)  -.0028(7)
  OW2  .0265(9)  .0478(10)  .0311(9)  .0080(8)  -.0083(7)  .0037(8)
  N1  .0331(11)  .0231(9)  .0354(11)  .0041(8)  -.0185(9)  -.0005(8)
  N2  .0254(10)  .0243(9)  .0361(11)  .0051(8)  -.0148(8)  -.0054(8)
  C1  .0346(12)  .0241(10)  .0341(12)  .0029(9)  -.0176(10)  .0032(9)
  C2  .0311(12)  .0267(11)  .0341(12)  .0081(9)  -.0123(10)  .0011(9)
  C3  .0303(12)  .0291(11)  .0287(11)  .0049(9)  -.0117(9)  .0027(9)
  C4  .0291(12)  .0315(12)  .0362(12)  .0044(9)  -.0124(10)  .0039(9)
  C5  .0268(11)  .0306(11)  .0313(12)  .0041(9)  -.0104(9)  .0012(9)
  C6  .0313(12)  .0294(11)  .0320(12)  .0050(9)  -.0141(9)  .0002(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 OE12 . 1.464(2) y
  P1 OE11 . 1.490(2) y
  P1 OL13 . 1.6170(10)
  y
  P1 OL12 . 1.6210(10)
  y
  P2 OE22 . 1.4730(10)
  y
  P2 OE21 . 1.486(2) y
  P2 OL12 . 1.6110(10)
  y
  P2 OL23 . 1.6130(10)
  y
  P3 OE31 . 1.4760(10)
  y
  P3 OE32 . 1.4900(10)
  y
  P3 OL13 . 1.6080(10)
  y
  P3 OL23 . 1.6100(10)
  y
  P1 P2 . 2.8670(10)
  y
  P1 P3 . 2.8730(10)
  y
  P2 P3 . 2.8700(10)
  y
  P3 Na . 3.3990(10)
  y
  P3 Na 2_764 3.4554(9) y
  Na OE31 . 2.361(2) y
  Na OE12 1_554 2.373(2) y
  Na OE31 2_764 2.389(2) y
  Na OE21 . 2.449(2) y
  Na OW2 . 2.472(2) y
  Na OE11 . 2.637(2) y
  Na P3 2_764 3.4554(9) y
  Na Na 2_764 3.611(2) y
  Na H2W2 . 2.65(4) n
  OE12 Na 1_556 2.373(2) n
  OE31 Na 2_764 2.389(2) n
  OW1 H1W1 .  .74(3) n
  OW1 H2W1 .  .74(3) n
  OW2 H1W2 .  .80(3) n
  OW2 H2W2 .  .78(5) n
  N1 C1 . 1.496(3) y
  N1 H1N1 .  .83(3) n
  N1 H2N1 .  .89(3) n
  N1 H3N1 .  .96(3) n
  N2 C6 . 1.489(3) y
  N2 H1N2 .  .87(3) n
  N2 H2N2 .  .89(3) n
  N2 H3N2 .  .88(3) n
  C1 C2 1_455 1.515(3) y
  C1 H1C1 .  .94(3) n
  C1 H2C1 .  .94(2) n
  C2 C1 1_655 1.515(3) n
  C2 C3 1_556 1.523(3) y
  C2 H1C2 .  .98(2) n
  C2 H2C2 .  .88(3) n
  C3 C4 . 1.519(3) y
  C3 C2 1_554 1.523(3) n
  C3 H1C3 .  .98(2) n
  C3 H2C3 .  .99(3) n
  C4 C5 . 1.530(3) y
  C4 H1C4 .  .96(3) n
  C4 H2C4 .  .97(3) n
  C5 C6 2_654 1.511(3) y
  C5 H1C5 .  .95(2) n
  C5 H2C5 .  .94(2) n
  C6 C5 2_654 1.511(3) n
  C6 H1C6 . 1.02(3) n
  C6 H2C6 .  .98(3) n