data_2005349
_journal_name_full  'Acta Crystallography'
_journal_year       1996
_journal_volume  C52
_journal_page_first  2250
_journal_page_last  2253
_publ_section_title
;
1,6-Hexanediammonium cyclo-hexaphosphate Hexahydrate
;
_chemical_formula_iupac  '3C6 H18 N2 2+, P6 O18 6-, 6H2 O1'
_chemical_formula_moiety  '[N H3 (C H2)6 N H3]3 P6 O18, 6H2 O'
_chemical_formula_sum  'C18 H66 N6 O24 P6'
_chemical_formula_structural  '[N H3 (C H2)6 N H3]3 P6 O18, 6H2 O'
_chemical_formula_weight  936.59
_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  11.085(3)
_cell_length_b  11.678(4)
_cell_length_c  8.995(4)
_cell_angle_alpha  112.98(3)
_cell_angle_beta  87.85(3)
_cell_angle_gamma  104.90(2)
_cell_volume  1033.4(6)
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  1.505
_exptl_crystal_density_meas  1.50
_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 0.77327(5) 0.51804(5) 0.32682(6) 0.0200(2)
 P2 1 0.94537(5) 0.72793(5) 0.58775(6) 0.0198(2)
 P3 1 1.11003(5) 0.69600(5) 0.80720(6) 0.0207(2)
 OE21 1 0.9848(2) 0.80500(15) 0.4864(2) 0.0286(4)
 OE31 1 1.1673(2) 0.8253(2) 0.9318(2) 0.0365(4)
 OE11 1 0.8081(2) 0.5705(2) 0.2019(2) 0.0343(4)
 OE12 1 0.65042(15) 0.5213(2) 0.3982(2) 0.0310(4)
 OL12 1 0.88159(15) 0.58147(14) 0.4713(2) 0.0259(4)
 OE22 1 0.8679(2) 0.7745(2) 0.7235(2) 0.0336(4)
 OE32 1 1.0066(2) 0.6084(2) 0.8524(2) 0.0318(4)
 OL23 1 1.06986(14) 0.7092(2) 0.6464(2) 0.0275(4)
 OL13 1 0.77927(14) 0.37080(14) 0.2615(2) 0.0262(4)
 OW1 1 1.1497(3) 1.0606(3) 0.9380(3) 0.0673(8)
 OW2 1 1.1266(3) 0.9602(3) 1.2572(3) 0.0528(6)
 OW3 1 0.7579(2) 0.6400(2) -0.0444(3) 0.0454(5)
 N1 1 1.1498(2) 1.0582(2) 0.6350(3) 0.0316(5)
 N2 1 1.0765(2) 0.6564(2) 0.1892(3) 0.0265(4)
 N3 1 0.5907(2) 0.6337(2) 0.7192(3) 0.0289(4)
 C1 1 1.2811(2) 1.0553(3) 0.6018(3) 0.0340(6)
 C2 1 0.6307(2) 0.8117(2) 0.3332(3) 0.0318(5)
 C3 1 0.4944(2) 0.8117(2) 0.3578(3) 0.0321(5)
 C4 1 0.5904(2) 0.3232(2) 0.6849(3) 0.0332(6)
 C5 1 1.2706(2) 0.6682(3) 0.3294(3) 0.0298(5)
 C6 1 1.2148(2) 0.6845(3) 0.1897(3) 0.0285(5)
 C7 1 0.5736(3) 0.7609(3) 0.7409(3) 0.0333(6)
 C8 1 0.5312(3) 0.8302(3) 0.9036(3) 0.0354(6)
 C9 1 1.4834(3) 1.0403(3) 1.0825(3) 0.0398(6)
 H1N1 1 1.1276(27) 1.1147(30) 0.6049(36) 0.039(8)
 H2N1 1 1.1402(29) 1.0770(31) 0.7441(44) 0.050(9)
 H3N1 1 1.0949(34) 0.9808(37) 0.5799(43) 0.061(10)
 H1N2 1 1.0468(26) 0.5810(30) 0.1878(32) 0.029(7)
 H2N2 1 1.0484(29) 0.6522(29) 0.0973(41) 0.044(8)
 H3N2 1 1.0522(32) 0.7089(34) 0.2790(46) 0.056(10)
 H1N3 1 0.6425(26) 0.6405(25) 0.7969(34) 0.028(7)
 H2N3 1 0.5169(29) 0.5843(28) 0.7206(34) 0.034(7)
 H3N3 1 0.6245(28) 0.5969(29) 0.6249(40) 0.042(8)
 H1C1 1 1.2869(27) 1.0131(28) 0.4892(39) 0.041(8)
 H2C1 1 1.3050(29) 0.9970(30) 0.6479(38) 0.049(9)
 H1C2 1 0.6545(24) 0.7615(25) 0.3874(31) 0.027(6)
 H2C2 1 0.6411(30) 0.7696(31) 0.2284(42) 0.052(9)
 H1C3 1 0.4719(25) 0.8535(26) 0.2955(33) 0.033(7)
 H2C3 1 0.4842(25) 0.8663(27) 0.4695(36) 0.034(7)
 H1C4 1 0.5743(29) 0.3787(30) 0.8004(40) 0.049(9)
 H2C4 1 0.5679(26) 0.3593(27) 0.6152(35) 0.038(7)
 H1C5 1 1.2265(27) 0.5844(29) 0.3307(35) 0.040(8)
 H2C5 1 1.2541(28) 0.7310(30) 0.4330(39) 0.046(8)
 H1C6 1 1.2429(24) 0.7675(27) 0.1981(31) 0.026(6)
 H2C6 1 1.2354(29) 0.6239(30) 0.0865(39) 0.047(8)
 H1C7 1 0.5163(26) 0.7441(26) 0.6530(34) 0.033(7)
 H2C7 1 0.6482(28) 0.8062(27) 0.7170(34) 0.037(8)
 H1C8 1 0.4543(30) 0.7784(30) 0.9257(37) 0.047(8)
 H2C8 1 0.5904(29) 0.8421(28) 0.9860(38) 0.045(8)
 H1C9 1 1.5514(31) 1.0574(30) 1.1711(39) 0.051(9)
 H2C9 1 1.4139(32) 0.9899(32) 1.1132(40) 0.053(9)
 H1W1 1 1.1496(38) 0.9958(43) 0.9404(48) 0.069(13)
 H2W1 1 1.1317(46) 1.0975(49) 1.0127(61) 0.088(18)
 H1W2 1 1.1281(32) 1.0285(37) 1.2596(42) 0.052(10)
 H2W2 1 1.1320(36) 0.9241(39) 1.1606(54) 0.070(12)
 H1W3 1 0.7608(33) 0.6186(35) 0.0215(45) 0.053(11)
 H2W3 1 0.8261(40) 0.6503(37) -0.0791(49) 0.069(13)