#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200806.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_2200806
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1133
_journal_page_last  o1135
_publ_section_title
;
[Bis(2-hydroxyethyl)amino]tris(hydroxymethyl)methane (Bis-Tris), an important
complexating agent
;
loop_
_publ_author_name
  'Nicholson, Kirsten N.'
  'Twamley, Brendan'
  'Wood, Scott'
_chemical_name_common  'Bis-Tris'
_chemical_formula_moiety  'C8 H19 N O5'
_chemical_formula_sum  'C8 H19 N O5'
_chemical_formula_iupac  'C8 H19 N O5'
_chemical_formula_weight  209.24
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  12.1298(17)
_cell_length_b  9.5303(13)
_cell_length_c  17.144(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1981.9(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.403
_diffrn_ambient_temperature  203(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
  N1  .46638(9)  .21083(11)  .65075(7)  .0200(3) Uani d . 1 . . N
  O1  .58293(9)  .25164(11)  .45071(6)  .0273(3) Uani d . 1 . . O
  O2  .66745(9)  .04041(11)  .59010(7)  .0323(3) Uani d . 1 . . O
  O3  .46313(10)  .48513(12)  .59555(7)  .0355(3) Uani d . 1 . . O
  O4  .26258(9)  -.07991(11)  .62309(7)  .0305(3) Uani d . 1 . . O
  O5  .34000(10)  .38224(12)  .76953(7)  .0356(3) Uani d . 1 . . O
  C1  .55049(11)  .25295(14)  .59206(8)  .0208(3) Uani d . 1 . . C
  C2  .50554(12)  .21767(14)  .51044(8)  .0226(3) Uani d . 1 . . C
  H2A  .4882  .1173  .5079  .027 Uiso calc R 1 . . H
  H2B  .4371  .2700  .5016  .027 Uiso calc R 1 . . H
  C3  .66468(12)  .18757(15)  .60385(9)  .0262(3) Uani d . 1 . . C
  H3A  .7170  .2335  .5686  .031 Uiso calc R 1 . . H
  H3B  .6889  .2058  .6574  .031 Uiso calc R 1 . . H
  C4  .56531(12)  .41289(14)  .59709(9)  .0249(3) Uani d . 1 . . C
  H4A  .6043  .4362  .6454  .030 Uiso calc R 1 . . H
  H4B  .6108  .4446  .5532  .030 Uiso calc R 1 . . H
  C5  .42278(12)  .06642(14)  .64419(8)  .0213(3) Uani d . 1 . . C
  H5A  .4280  .0206  .6952  .026 Uiso calc R 1 . . H
  H5B  .4689  .0135  .6077  .026 Uiso calc R 1 . . H
  C6  .30439(12)  .06033(15)  .61667(9)  .0261(3) Uani d . 1 . . C
  H6A  .2592  .1238  .6483  .031 Uiso calc R 1 . . H
  H6B  .3002  .0913  .5622  .031 Uiso calc R 1 . . H
  C7  .49955(12)  .23876(16)  .73229(8)  .0263(4) Uani d . 1 . . C
  H7A  .5452  .3236  .7339  .032 Uiso calc R 1 . . H
  H7B  .5442  .1603  .7514  .032 Uiso calc R 1 . . H
  C8  .40143(13)  .25798(15)  .78508(9)  .0288(4) Uani d . 1 . . C
  H8A  .3526  .1767  .7795  .035 Uiso calc R 1 . . H
  H8B  .4270  .2605  .8393  .035 Uiso calc R 1 . . H
  H5  .3126(16)  .378(2)  .7262(12)  .043(6) Uiso d . 1 . . H
  H4  .3020(18)  -.132(2)  .5985(12)  .052(6) Uiso d . 1 . . H
  H1  .5710(16)  .334(2)  .4361(11)  .045(5) Uiso d . 1 . . H
  H2  .6681(16)  .000(2)  .6319(13)  .052(6) Uiso d . 1 . . H
  H3  .4167(17)  .433(2)  .6077(11)  .039(6) 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
  N1  .0210(6)  .0191(6)  .0200(6)  -.0019(5)  .0000(5)  -.0010(5)
  O1  .0353(6)  .0212(5)  .0254(6)  .0043(5)  .0094(5)  .0029(4)
  O2  .0321(6)  .0276(6)  .0371(7)  .0089(5)  .0037(5)  .0041(5)
  O3  .0314(7)  .0196(6)  .0556(8)  .0025(5)  .0140(6)  .0083(5)
  O4  .0257(6)  .0201(5)  .0457(7)  -.0051(4)  .0103(5)  -.0054(5)
  O5  .0493(8)  .0316(6)  .0259(7)  .0111(5)  .0004(6)  -.0042(5)
  C1  .0205(7)  .0194(7)  .0223(8)  -.0014(6)  .0007(6)  .0001(5)
  C2  .0248(8)  .0199(7)  .0232(8)  -.0012(6)  .0018(6)  .0007(6)
  C3  .0211(8)  .0278(8)  .0297(8)  .0005(6)  .0008(6)  .0015(6)
  C4  .0253(8)  .0218(7)  .0275(8)  -.0020(6)  .0018(6)  -.0016(6)
  C5  .0233(8)  .0177(7)  .0230(7)  .0004(6)  .0015(6)  .0018(5)
  C6  .0227(8)  .0190(7)  .0368(9)  -.0031(6)  .0013(7)  .0012(6)
  C7  .0292(8)  .0288(8)  .0210(8)  -.0021(6)  -.0029(6)  -.0010(6)
  C8  .0370(9)  .0274(8)  .0220(8)  .0028(7)  .0010(7)  -.0007(6)
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
  N1 C5 . 1.4787(17) ?
  N1 C7 . 1.4788(18) ?
  N1 C1 . 1.4881(18) ?
  O1 C2 . 1.4264(18) ?
  O1 H1 .  .84(2) ?
  O2 C3 . 1.4225(18) ?
  O2 H2 .  .81(2) ?
  O3 C4 . 1.4179(19) ?
  O3 H3 .  .78(2) ?
  O4 C6 . 1.4338(17) ?
  O4 H4 .  .81(2) ?
  O5 C8 . 1.4243(18) ?
  O5 H5 .  .82(2) ?
  C1 C3 . 1.5322(19) ?
  C1 C4 . 1.5373(19) ?
  C1 C2 . 1.539(2) ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C3 H3A .  .9800 ?
  C3 H3B .  .9800 ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C5 C6 . 1.513(2) ?
  C5 H5A .  .9800 ?
  C5 H5B .  .9800 ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?
  C7 C8 . 1.506(2) ?
  C7 H7A .  .9800 ?
  C7 H7B .  .9800 ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
_cod_database_code 2200806