#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/64/2006469.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 Section C' _journal_year 1997 _journal_volume 53 _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 _cod_database_code 2006469