#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005348.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_2005348
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2248
_journal_page_last  2250
_publ_section_title
;
Tris(1,4-butanediyldiammonium) Bis(cyclotriphosphate) Tetrahydrate
;
_chemical_formula_iupac  '3C4 H14 N2 2+, 2P3 O9 3-, 4H2 O1'
_chemical_formula_moiety  '[N H3 (C H2)4 N H3]3 [P3 O9]2, 4H2 O'
_chemical_formula_sum  'C12 H50 N6 O22 P6'
_chemical_formula_structural  '[N H3 (C H2)4 N H3]3 [P3 O9]2, 4H2 O'
_chemical_formula_weight  816.40
_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  8.243(2)
_cell_length_b  9.0790(10)
_cell_length_c  12.0390(10)
_cell_angle_alpha  92.930(10)
_cell_angle_beta  93.310(10)
_cell_angle_gamma  104.466(8)
_cell_volume  869.0(2)
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  1.560
_exptl_crystal_density_meas  1.52
_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 0.38412(5) 0.57986(5) 0.25518(4) 0.02344(14)
 P2 1 0.22845(5) 0.29839(5) 0.34538(4) 0.02411(14)
 P3 1 0.09604(6) 0.37352(5) 0.13570(4) 0.02651(14)
 OE11 1 0.4015(2) 0.71604(15) 0.33127(11) 0.0356(3)
 OE12 1 0.5045(2) 0.58629(15) 0.16791(11) 0.0333(3)
 OL12 1 0.3877(2) 0.43657(14) 0.32636(11) 0.0339(3)
 OL13 1 0.19577(15) 0.53501(13) 0.19889(10) 0.0276(3)
 OE21 1 0.2976(2) 0.17137(15) 0.37985(11) 0.0368(3)
 OE22 1 0.1117(2) 0.3539(2) 0.41437(12) 0.0432(4)
 OL23 1 0.1481(2) 0.25726(14) 0.22033(10) 0.0320(3)
 OE31 1 -0.0831(2) 0.3637(2) 0.14078(14) 0.0486(4)
 OE32 1 0.1714(2) 0.3528(2) 0.03005(11) 0.0425(4)
 OW1 1 0.1433(2) 0.4755(2) 0.62967(15) 0.0477(4)
 OW2 1 0.2338(2) 0.9106(2) 0.24067(15) 0.0502(4)
 N1 1 -0.3981(2) 0.3511(2) 0.05530(14) 0.0285(3)
 N2 1 0.6437(2) 0.2481(2) 0.44668(15) 0.0332(4)
 N3 1 0.0938(2) 0.2556(2) -0.19197(15) 0.0352(4)
 C1 1 0.5011(2) 0.8048(2) -0.0692(2) 0.0300(4)
 C2 1 -0.4445(2) 0.0801(2) -0.0031(2) 0.0327(4)
 C3 1 -0.2707(3) 0.1220(2) 0.4425(2) 0.0322(4)
 C4 1 -0.2664(3) 0.0595(2) 0.3246(2) 0.0312(4)
 C5 1 0.8238(3) 0.9326(2) 0.3199(2) 0.0325(4)
 C6 1 0.8248(3) 0.8724(2) 0.2006(2) 0.0338(4)
 H1W1 1 0.1298(37) 0.4266(35) 0.5637(28) 0.070(9)
 H2W1 1 0.0675(47) 0.5066(43) 0.6317(31) 0.093(13)
 H1W2 1 0.2563(32) 0.9948(34) 0.2848(23) 0.058(8)
 H2W2 1 0.2891(41) 0.8571(38) 0.2770(27) 0.079(10)
 H1N1 1 -0.4303(27) 0.4189(27) 0.0978(19) 0.036(6)
 H2N1 1 -0.4078(30) 0.3789(27) -0.0132(22) 0.045(6)
 H3N1 1 -0.2891(32) 0.3600(25) 0.0752(19) 0.041(6)
 H1N2 1 0.6319(29) 0.2768(27) 0.5207(22) 0.044(6)
 H2N2 1 0.7086(31) 0.3278(29) 0.4173(20) 0.044(6)
 H3N2 1 0.5418(34) 0.2184(28) 0.4144(21) 0.047(7)
 H1N3 1 0.1368(34) 0.3319(31) -0.2401(24) 0.061(8)
 H2N3 1 0.1105(30) 0.2962(28) -0.1182(23) 0.051(7)
 H3N3 1 -0.0170(36) 0.2205(30) -0.2064(22) 0.051(7)
 H1C1 1 0.6165(30) 0.8074(25) -0.0517(18) 0.038(6)
 H2C1 1 0.4911(27) 0.8249(25) -0.1456(20) 0.040(6)
 H1C2 1 -0.4454(28) 0.1084(25) -0.0795(21) 0.042(6)
 H2C2 1 -0.3292(30) 0.0840(25) 0.0224(19) 0.043(6)
 H1C3 1 -0.1573(30) 0.1621(26) 0.4750(19) 0.043(6)
 H2C3 1 -0.3311(27) 0.0437(25) 0.4886(18) 0.036(5)
 H1C4 1 -0.3797(28) 0.0226(23) 0.2927(17) 0.033(5)
 H2C4 1 -0.2140(29) 0.1415(27) 0.2799(19) 0.043(6)
 H1C5 1 0.9380(32) 0.9670(27) 0.3514(20) 0.047(6)
 H2C5 1 0.7692(29) 0.8481(27) 0.3619(19) 0.042(6)
 H1C6 1 0.7145(31) 0.8374(26) 0.1674(20) 0.045(6)
 H2C6 1 0.8862(28) 0.9528(26) 0.1577(19) 0.039(6)
_cod_database_code 2005348