#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011840.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_2011840
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  421
_journal_page_last  422
_publ_section_title
;
N-[tris(hydroxymethyl)methyl]glycine (tricine)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ramos Silva, M.'
  'Paix\~ao, J. A.'
  'Matos Beja, A.'
  'Alte da Veiga, L.'
_chemical_name_common  tricine
_chemical_formula_moiety  'C6 H13 N1 O5'
_chemical_formula_sum            'C6 H13 N O5'
_[local]_cod_chemical_formula_sum_orig 'C6 H13 N1 O5'
_chemical_formula_weight  179.18
_chemical_melting_point  459(2)
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.2806(16)
_cell_length_b  13.5616(13)
_cell_length_c  9.6165(10)
_cell_angle_alpha  90
_cell_angle_beta  107.488(11)
_cell_angle_gamma  90
_cell_volume  781.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.523
_diffrn_ambient_temperature  293(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
  O1  .56659(13)  -.09470(6)  .61101(8)  .02764(18) Uani d . 1 . . O
  O2  .73866(14)  -.11426(6)  .84884(8)  .02991(19) Uani d . 1 . . O
  O3  -.04126(12)  .10578(5)  .42452(7)  .02200(16) Uani d . 1 . . O
  H3  -.012(3)  .1509(12)  .3772(17)  .033 Uiso d . 1 . . H
  O4  .08633(14)  .07186(6)  .86253(8)  .0321(2) Uani d . 1 . . O
  H4  .128(3)  .0723(13)  .955(2)  .048 Uiso d . 1 . . H
  O5  .52284(12)  .25370(5)  .73708(8)  .02664(18) Uani d . 1 . . O
  H5  .601(3)  .2944(12)  .7037(17)  .040 Uiso d . 1 . . H
  N1  .32148(12)  .05764(5)  .65388(8)  .01638(16) Uani d . 1 . . N
  H1A  .362(2)  .0642(9)  .5727(14)  .020 Uiso d . 1 . . H
  H1B  .229(2)  .0034(9)  .6388(13)  .020 Uiso d . 1 . . H
  C1  .61573(15)  -.06833(7)  .74002(10)  .01924(18) Uani d . 1 . . C
  C2  .52084(16)  .02846(7)  .77614(10)  .0230(2) Uani d . 1 . . C
  H2A  .631(2)  .0780(11)  .7941(15)  .028 Uiso d . 1 . . H
  H2B  .472(2)  .0191(10)  .8634(15)  .028 Uiso d . 1 . . H
  C3  .19535(14)  .15021(6)  .67019(9)  .01603(17) Uani d . 1 . . C
  C4  -.04097(15)  .13842(7)  .56471(10)  .01931(18) Uani d . 1 . . C
  H4A  -.121(2)  .2010(10)  .5605(14)  .023 Uiso d . 1 . . H
  H4B  -.119(2)  .0884(9)  .6017(14)  .023 Uiso d . 1 . . H
  C5  .17907(17)  .15926(7)  .82451(10)  .02172(19) Uani d . 1 . . C
  H5A  .083(2)  .2180(10)  .8285(15)  .026 Uiso d . 1 . . H
  H5B  .323(2)  .1727(10)  .8919(15)  .026 Uiso d . 1 . . H
  C6  .31037(16)  .24088(7)  .63172(10)  .02139(19) Uani d . 1 . . C
  H6A  .212(2)  .2996(10)  .6324(14)  .026 Uiso d . 1 . . H
  H6B  .329(2)  .2318(10)  .5356(15)  .026 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
  O1  .0325(4)  .0312(4)  .0196(3)  .0082(3)  .0084(3)  -.0005(3)
  O2  .0363(4)  .0299(4)  .0211(3)  .0148(3)  .0050(3)  .0046(3)
  O3  .0247(3)  .0230(3)  .0168(3)  -.0050(2)  .0038(2)  -.0011(2)
  O4  .0386(4)  .0375(4)  .0213(4)  -.0138(3)  .0109(3)  .0009(3)
  O5  .0249(4)  .0259(4)  .0271(4)  -.0103(3)  .0048(3)  -.0002(3)
  N1  .0169(3)  .0154(3)  .0154(3)  .0010(2)  .0027(3)  -.0010(2)
  C1  .0186(4)  .0199(4)  .0201(4)  .0027(3)  .0072(3)  .0021(3)
  C2  .0222(4)  .0223(4)  .0197(4)  .0058(3)  -.0011(3)  -.0020(3)
  C3  .0174(4)  .0142(3)  .0160(3)  .0003(3)  .0042(3)  -.0012(3)
  C4  .0171(4)  .0216(4)  .0183(4)  .0009(3)  .0039(3)  -.0001(3)
  C5  .0263(4)  .0221(4)  .0175(4)  -.0010(3)  .0077(3)  -.0028(3)
  C6  .0245(4)  .0170(4)  .0211(4)  -.0038(3)  .0046(3)  .0002(3)
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
  O1 C1 . 1.2379(11) yes
  O2 C1 . 1.2623(11) yes
  O3 C4 . 1.4184(11) ?
  O3 H3 .  .816(16) ?
  O4 C5 . 1.4163(12) ?
  O4 H4 .  .851(19) ?
  O5 C6 . 1.4230(12) ?
  O5 H5 .  .862(17) ?
  N1 C2 . 1.4906(11) yes
  N1 C3 . 1.5175(11) yes
  N1 H1A .  .896(13) ?
  N1 H1B .  .923(13) ?
  C1 C2 . 1.5241(13) ?
  C2 H2A .  .944(15) ?
  C2 H2B .  .985(14) ?
  C3 C5 . 1.5229(12) ?
  C3 C6 . 1.5268(12) ?
  C3 C4 . 1.5338(12) ?
  C4 H4A .  .981(13) ?
  C4 H4B .  .966(13) ?
  C5 H5A . 1.005(14) ?
  C5 H5B .  .960(14) ?
  C6 H6A . 1.009(14) ?
  C6 H6B .  .974(13) ?
_cod_database_code 2011840