#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202632.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_2202632
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1076
_journal_page_last  o1078
_publ_section_title
;
Tris(2-ammonioethyl)amine benzene-1,3,5-tricarboxylate 5.5-hydrate
;
loop_
_publ_author_name
  'Daniel E. Lynch'
_chemical_name_common
;
Tris(2-ammonioethyl)amine benzene-1,3,5-tricarboxylate 5.5-hydrate
;
_chemical_formula_moiety  'C6 H21 N4 3+, C9 H3 O6 3-, 5.5H2 O'
_chemical_formula_sum  'C15 H35 N4 O11.50'
_chemical_formula_iupac  'C6 H21 N4 3+, C9 H3 O6 3-, 5.5H2 O'
_chemical_formula_weight  455.47
_chemical_melting_point  '453 K'
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.5850(10)
_cell_length_b  10.7110(10)
_cell_length_c  12.980(2)
_cell_angle_alpha  72.790(10)
_cell_angle_beta  73.670(10)
_cell_angle_gamma  62.93(8)
_cell_volume  1116.5(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.355
_diffrn_ambient_temperature  298(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1A 0.1266(3) 0.5040(2) 0.23580(17) 0.0301(5) Uani d . 1 . . N
  C2A 0.1778(3) 0.3546(3) 0.2953(2) 0.0355(6) Uani d . 1 . . C
  H21A 0.1034 0.3172 0.2938 0.046(9) Uiso calc R 1 . . H
  H22A 0.1751 0.3517 0.3712 0.031(7) Uiso calc R 1 . . H
  C3A 0.3427(3) 0.2606(3) 0.2474(2) 0.0376(7) Uani d . 1 . . C
  H31A 0.3646 0.1615 0.2820 0.052(9) Uiso calc R 1 . . H
  H32A 0.3490 0.2704 0.1697 0.036(8) Uiso calc R 1 . . H
  N4A 0.4638(3) 0.2996(3) 0.26388(19) 0.0372(6) Uani d . 1 . . N
  H41A 0.4637 0.2836 0.3352 0.054(10) Uiso calc R 1 . . H
  H42A 0.4408 0.3918 0.2353 0.053(10) Uiso calc R 1 . . H
  H43A 0.5594 0.2469 0.2310 0.035(8) Uiso calc R 1 . . H
  C5A 0.0737(3) 0.5213(3) 0.1345(2) 0.0370(7) Uani d . 1 . . C
  H51A -0.0358 0.5316 0.1516 0.052(9) Uiso calc R 1 . . H
  H52A 0.1384 0.4361 0.1034 0.031(7) Uiso calc R 1 . . H
  C6A 0.0860(4) 0.6502(3) 0.0511(2) 0.0404(7) Uani d . 1 . . C
  H61A 0.0513 0.6579 -0.0147 0.049(9) Uiso calc R 1 . . H
  H62A 0.0171 0.7362 0.0803 0.049(9) Uiso calc R 1 . . H
  N7A 0.2519(3) 0.6374(2) 0.02381(18) 0.0337(5) Uani d . 1 . . N
  H71A 0.2851 0.6265 0.0847 0.052(10) Uiso calc R 1 . . H
  H72A 0.2565 0.7162 -0.0223 0.043(9) Uiso calc R 1 . . H
  H73A 0.3140 0.5619 -0.0074 0.035(8) Uiso calc R 1 . . H
  C8A -0.0004(3) 0.5986(3) 0.3064(2) 0.0378(7) Uani d . 1 . . C
  H81A -0.0762 0.5564 0.3443 0.048(9) Uiso calc R 1 . . H
  H82A -0.0560 0.6894 0.2612 0.031(7) Uiso calc R 1 . . H
  C9A 0.0601(4) 0.6253(3) 0.3899(2) 0.0430(7) Uani d . 1 . . C
  H91A -0.0297 0.6763 0.4407 0.056(10) Uiso calc R 1 . . H
  H92A 0.1234 0.5343 0.4312 0.040(8) Uiso calc R 1 . . H
  N10A 0.1576(3) 0.7091(3) 0.3383(2) 0.0435(6) Uani d . 1 . . N
  H11A 0.2445 0.6593 0.2959 0.050(9) Uiso calc R 1 . . H
  H12A 0.1857 0.7275 0.3901 0.046(9) Uiso calc R 1 . . H
  H13A 0.1014 0.7910 0.2979 0.055(10) Uiso calc R 1 . . H
  C1B 0.4084(3) 0.2055(3) 0.6652(2) 0.0289(6) Uani d . 1 . . C
  C11B 0.4038(3) 0.2376(3) 0.5447(2) 0.0361(6) Uani d . 1 . . C
  O11B 0.4415(3) 0.3378(3) 0.48424(17) 0.0571(7) Uani d . 1 . . O
  O12B 0.3571(4) 0.1696(3) 0.51031(18) 0.0614(7) Uani d . 1 . . O
  C2B 0.3635(3) 0.0985(3) 0.7357(2) 0.0285(6) Uani d . 1 . . C
  H2B 0.3399 0.0417 0.7071 0.028(7) Uiso calc R 1 . . H
  C3B 0.3534(3) 0.0754(3) 0.8479(2) 0.0272(6) Uani d . 1 . . C
  C31B 0.2961(3) -0.0363(3) 0.9230(2) 0.0298(6) Uani d . 1 . . C
  O31B 0.2836(2) -0.12126(19) 0.87925(15) 0.0352(5) Uani d . 1 . . O
  O32B 0.2610(3) -0.0369(2) 1.02305(16) 0.0447(5) Uani d . 1 . . O
  C4B 0.3878(3) 0.1603(3) 0.8908(2) 0.0290(6) Uani d . 1 . . C
  H4B 0.3769 0.1478 0.9662 0.040(8) Uiso calc R 1 . . H
  C5B 0.4384(3) 0.2640(3) 0.8215(2) 0.0272(6) Uani d . 1 . . C
  C51B 0.4750(3) 0.3564(3) 0.8688(2) 0.0301(6) Uani d . 1 . . C
  O51B 0.4109(3) 0.3742(2) 0.96312(16) 0.0456(6) Uani d . 1 . . O
  O52B 0.5704(2) 0.4114(2) 0.80818(16) 0.0376(5) Uani d . 1 . . O
  C6B 0.44795(15) 0.28551(13) 0.70956(10) 0.0296(6) Uani d . 1 . . C
  H6B 0.4816 0.3551 0.6632 0.046(9) Uiso calc R 1 . . H
  O1W 0.28635(15) 0.62163(13) 0.53915(10) 0.0643(7) Uani d R 1 . . O
  H11 0.3675 0.6448 0.5266 0.080 Uiso d R 1 . . H
  H12 0.3263 0.5333 0.5247 0.080 Uiso d R 1 . . H
  O2W 0.01827(15) 0.91810(13) 0.16977(10) 0.0664(7) Uani d R 1 . . O
  H21 0.0887 0.9370 0.1178 0.083 Uiso d R 1 . . H
  H22 -0.0638 0.9943 0.1650 0.083 Uiso d R 1 . . H
  O3W 0.13861(15) 0.14870(13) 0.17162(10) 0.1002(12) Uani d R 1 . . O
  H31 0.1470 0.0911 0.2331 0.125 Uiso d R 1 . . H
  H32 0.1826 0.0847 0.1323 0.125 Uiso d R 1 . . H
  O4W 0.19582(15) -0.00158(13) 0.56437(10) 0.1127(13) Uani d R 1 . . O
  H41 0.1759 0.0081 0.5012 0.141 Uiso d R 1 . . H
  H42 0.2513 0.0518 0.5409 0.141 Uiso d R 1 . . H
  O5W 0.80533(15) 0.26304(13) 0.26316(10) 0.1050(16) Uani d PR 0.80 . . O
  H51 0.9038 0.2293 0.2361 0.131 Uiso d PR 0.80 . . H
  H52 0.7970 0.3086 0.3088 0.131 Uiso d PR 0.80 . . H
  O6W 0.86206(15) 0.02992(13) 0.61994(10) 0.0872(14) Uani d PR 0.70 . . O
  H61 0.9580 0.0208 0.6040 0.109 Uiso d PR 0.70 . . 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
  N1A 0.0261(11) 0.0320(11) 0.0297(11) -0.0124(9) -0.0020(9) -0.0040(9)
  C2A 0.0354(15) 0.0347(14) 0.0345(14) -0.0171(12) -0.0047(11) -0.0008(11)
  C3A 0.0398(16) 0.0329(14) 0.0396(15) -0.0149(12) -0.0056(12) -0.0076(12)
  N4A 0.0342(13) 0.0393(14) 0.0318(13) -0.0111(11) -0.0043(10) -0.0056(10)
  C5A 0.0360(16) 0.0439(16) 0.0351(14) -0.0218(13) -0.0071(12) -0.0034(12)
  C6A 0.0400(16) 0.0428(16) 0.0337(15) -0.0144(13) -0.0114(12) -0.0002(12)
  N7A 0.0437(14) 0.0315(12) 0.0278(11) -0.0195(10) -0.0055(10) -0.0023(9)
  C8A 0.0279(14) 0.0370(15) 0.0399(15) -0.0116(12) 0.0014(12) -0.0054(12)
  C9A 0.0465(18) 0.0463(17) 0.0323(14) -0.0198(14) 0.0033(13) -0.0100(12)
  N10A 0.0435(15) 0.0493(15) 0.0384(13) -0.0195(13) -0.0017(12) -0.0137(12)
  C1B 0.0273(13) 0.0291(13) 0.0268(13) -0.0105(11) -0.0047(10) -0.0022(10)
  C11B 0.0398(16) 0.0372(15) 0.0308(14) -0.0166(13) -0.0080(12) -0.0025(12)
  O11B 0.0826(18) 0.0752(16) 0.0314(11) -0.0556(15) -0.0162(11) 0.0099(11)
  O12B 0.109(2) 0.0617(15) 0.0367(12) -0.0521(15) -0.0273(13) 0.0002(10)
  C2B 0.0288(13) 0.0254(12) 0.0316(13) -0.0116(10) -0.0046(10) -0.0053(10)
  C3B 0.0258(13) 0.0237(12) 0.0299(13) -0.0098(10) -0.0026(10) -0.0049(10)
  C31B 0.0276(13) 0.0274(13) 0.0321(14) -0.0117(11) -0.0039(10) -0.0029(10)
  O31B 0.0432(11) 0.0299(10) 0.0373(10) -0.0213(9) -0.0040(8) -0.0055(8)
  O32B 0.0618(14) 0.0510(12) 0.0293(10) -0.0372(11) 0.0034(9) -0.0062(9)
  C4B 0.0293(13) 0.0303(13) 0.0265(13) -0.0130(11) -0.0028(10) -0.0050(10)
  C5B 0.0248(13) 0.0267(12) 0.0304(13) -0.0117(10) -0.0024(10) -0.0061(10)
  C51B 0.0320(14) 0.0296(13) 0.0294(13) -0.0151(11) -0.0004(11) -0.0072(10)
  O51B 0.0587(14) 0.0501(12) 0.0373(11) -0.0335(11) 0.0102(10) -0.0202(9)
  O52B 0.0413(12) 0.0429(11) 0.0381(10) -0.0288(10) 0.0018(8) -0.0099(8)
  C6B 0.0308(14) 0.0283(13) 0.0301(13) -0.0152(11) -0.0024(10) -0.0036(10)
  O1W 0.0659(17) 0.0718(17) 0.0622(16) -0.0350(14) -0.0161(13) -0.0064(13)
  O2W 0.0500(15) 0.0679(16) 0.0657(16) -0.0254(13) -0.0085(12) 0.0097(13)
  O3W 0.130(3) 0.101(3) 0.096(2) -0.068(2) 0.003(2) -0.043(2)
  O4W 0.129(3) 0.143(3) 0.113(3) -0.092(3) -0.026(2) -0.024(3)
  O5W 0.072(3) 0.166(5) 0.111(3) -0.051(3) 0.006(2) -0.091(3)
  O6W 0.122(4) 0.080(3) 0.079(3) -0.042(3) -0.038(3) -0.020(2)
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
  N1A C2A . 1.471(4) ?
  N1A C8A . 1.465(4) ?
  N1A C5A . 1.472(4) ?
  C2A C3A . 1.506(4) ?
  C2A H21A . 0.97 ?
  C2A H22A . 0.97 ?
  C3A N4A . 1.483(4) ?
  C3A H31A . 0.97 ?
  C3A H32A . 0.97 ?
  N4A H41A . 0.89 ?
  N4A H42A . 0.89 ?
  N4A H43A . 0.89 ?
  C5A C6A . 1.511(4) ?
  C5A H51A . 0.97 ?
  C5A H52A . 0.97 ?
  C6A N7A . 1.478(4) ?
  C6A H61A . 0.97 ?
  C6A H62A . 0.97 ?
  N7A H71A . 0.89 ?
  N7A H72A . 0.89 ?
  N7A H73A . 0.89 ?
  C8A C9A . 1.509(4) ?
  C8A H81A . 0.97 ?
  C8A H82A . 0.97 ?
  C9A N10A . 1.478(4) ?
  C9A H91A . 0.97 ?
  C9A H92A . 0.97 ?
  N10A H11A . 0.89 ?
  N10A H12A . 0.89 ?
  N10A H13A . 0.89 ?
  C1B C6B . 1.386(3) ?
  C1B C2B . 1.394(4) ?
  C1B C11B . 1.509(4) ?
  C11B O12B . 1.237(4) ?
  C11B O11B . 1.262(3) ?
  C2B C3B . 1.386(4) ?
  C2B H2B . 0.93 ?
  C3B C4B . 1.386(4) ?
  C3B C31B . 1.513(3) ?
  C31B O32B . 1.245(3) ?
  C31B O31B . 1.269(3) ?
  C4B C5B . 1.390(4) ?
  C4B H4B . 0.93 ?
  C5B C6B . 1.385(3) ?
  C5B C51B . 1.508(3) ?
  C51B O51B . 1.234(3) ?
  C51B O52B . 1.269(3) ?
  C6B H6B . 0.9300 ?
  O1W H11 . 0.8796 ?
  O1W H12 . 0.9009 ?
  O2W H21 . 0.8596 ?
  O2W H22 . 0.8379 ?
  O3W H31 . 0.8504 ?
  O3W H32 . 0.8559 ?
  O4W H41 . 0.8595 ?
  O4W H42 . 0.8862 ?
  O5W H51 . 0.8500 ?
  O5W H52 . 0.8397 ?
  O6W H61 . 0.8496 ?