#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014393.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_2014393
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o71
_journal_page_last  o72
_publ_section_title
;
Glycinium trichloroacetate
;
loop_
_publ_author_name
  'Rodrigues, V. H.'
  'Matos Beja, A.'
  'Paix\~ao, J. A.'
  'Costa, M. M. R. R.'
_chemical_name_common  'glycine trichloroacetate'
_chemical_formula_moiety  'C2 H6 N O2 + , C2 Cl3 O2 -'
_chemical_formula_sum  'C4 H6 Cl3 N O4'
_chemical_formula_iupac  'C2 H6 N O2 + , C2 Cl3 O2 -'
_chemical_formula_weight  238.45
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41'
_symmetry_space_group_name_Hall  'P 4w'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x, z+1/4'
  '-x, -y, z+1/2'
  'y, -x, z-1/4'
_cell_length_a  9.4416(9)
_cell_length_b  9.4416(9)
_cell_length_c  20.213(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1801.9(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.758
_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
  O3 0.0569(5) 0.2286(6) 0.7501(2) 0.0468(12) Uani d . 1 . . O
  O4 0.1275(5) 0.1834(5) 0.6459(2) 0.0472(11) Uani d . 1 . . O
  C3 0.1277(6) 0.2469(6) 0.6997(3) 0.0350(12) Uani d . 1 . . C
  C4 0.2438(7) 0.3659(6) 0.7037(3) 0.0377(13) Uani d . 1 . . C
  Cl1 0.2524(2) 0.4636(2) 0.62889(9) 0.0572(5) Uani d . 1 . . Cl
  Cl2 0.2175(3) 0.4845(3) 0.76836(10) 0.0855(9) Uani d . 1 . . Cl
  Cl3 0.4063(2) 0.2754(3) 0.71384(17) 0.0891(9) Uani d . 1 . . Cl
  O3' 0.0524(5) 0.3364(5) 0.1480(2) 0.0495(12) Uani d . 1 . . O
  O4' 0.0901(6) 0.2940(5) 0.2541(2) 0.0507(12) Uani d . 1 . . O
  C3' 0.1123(7) 0.3561(6) 0.2012(3) 0.0351(13) Uani d . 1 . . C
  C4' 0.2366(7) 0.4651(7) 0.2016(4) 0.0455(15) Uani d . 1 . . C
  Cl1' 0.1949(16) 0.6061(10) 0.1467(7) 0.065(3) Uani d P 0.53(5) . . Cl
  Cl2' 0.272(3) 0.531(3) 0.2780(8) 0.114(6) Uani d P 0.53(5) . . Cl
  Cl3' 0.3812(15) 0.3735(16) 0.1654(10) 0.097(4) Uani d P 0.53(5) . . Cl
  Cl4' 0.237(4) 0.590(2) 0.1396(9) 0.104(6) Uani d P 0.47(5) . . Cl
  Cl5' 0.242(2) 0.5598(15) 0.2774(9) 0.073(4) Uani d P 0.47(5) . . Cl
  Cl6' 0.3921(15) 0.3668(18) 0.202(2) 0.123(8) Uani d P 0.47(5) . . Cl
  O1 0.1163(7) 0.3896(5) 0.0231(2) 0.0554(14) Uani d . 1 . . O
  H1 0.0988 0.3763 0.0624 0.083 Uiso calc R 1 . . H
  O2 0.0589(6) 0.1641(5) 0.0137(2) 0.0526(13) Uani d . 1 . . O
  C1 0.1015(7) 0.2714(6) -0.0093(3) 0.0327(13) Uani d . 1 . . C
  C2 0.1370(8) 0.2875(7) -0.0823(3) 0.0402(14) Uani d . 1 . . C
  H2A 0.0764 0.3592 -0.1018 0.048 Uiso calc R 1 . . H
  H2B 0.2345 0.3184 -0.0869 0.048 Uiso calc R 1 . . H
  N1 0.1174(5) 0.1530(5) -0.1173(2) 0.0346(11) Uani d . 1 . . N
  H1A 0.1916 0.0971 -0.1100 0.052 Uiso calc R 1 . . H
  H1B 0.1094 0.1695 -0.1605 0.052 Uiso calc R 1 . . H
  H1C 0.0391 0.1107 -0.1027 0.052 Uiso calc R 1 . . H
  O1' 0.0408(7) 0.3709(5) 0.3801(3) 0.0554(13) Uani d . 1 . . O
  H1' 0.0609 0.3525 0.3416 0.083 Uiso calc R 1 . . H
  O2' 0.0151(6) 0.1379(5) 0.3896(2) 0.0502(12) Uani d . 1 . . O
  C1' 0.0228(6) 0.2534(6) 0.4129(3) 0.0310(12) Uani d . 1 . . C
  C2' 0.0215(8) 0.2771(7) 0.4864(3) 0.0386(14) Uani d . 1 . . C
  H2A' 0.1096 0.3214 0.4999 0.046 Uiso calc R 1 . . H
  H2B' -0.0556 0.3404 0.4979 0.046 Uiso calc R 1 . . H
  N1' 0.0040(6) 0.1413(5) 0.5217(2) 0.0355(11) Uani d . 1 . . N
  H1A' -0.0848 0.1112 0.5172 0.053 Uiso calc R 1 . . H
  H1B' 0.0233 0.1535 0.5644 0.053 Uiso calc R 1 . . H
  H1C' 0.0630 0.0773 0.5047 0.053 Uiso calc R 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
  O3 0.053(3) 0.061(3) 0.027(2) -0.010(2) 0.004(2) 0.000(2)
  O4 0.067(3) 0.049(3) 0.026(2) -0.013(2) -0.005(2) -0.008(2)
  C3 0.041(3) 0.043(3) 0.021(3) -0.003(3) -0.001(2) 0.002(3)
  C4 0.048(3) 0.041(3) 0.024(2) -0.006(3) 0.003(3) 0.001(3)
  Cl1 0.0851(13) 0.0479(10) 0.0387(9) -0.0091(9) 0.0095(9) 0.0062(8)
  Cl2 0.148(2) 0.0673(13) 0.0414(11) -0.0408(14) 0.0230(13) -0.0259(10)
  Cl3 0.0468(11) 0.0981(17) 0.122(2) 0.0019(11) -0.0232(14) 0.0200(17)
  O3' 0.060(3) 0.063(3) 0.025(2) -0.019(2) -0.005(2) -0.004(2)
  O4' 0.076(3) 0.048(3) 0.028(2) -0.022(3) 0.004(2) 0.006(2)
  C3' 0.049(3) 0.033(3) 0.024(3) 0.003(2) 0.000(3) 0.005(2)
  C4' 0.051(4) 0.050(4) 0.036(3) -0.005(3) 0.001(3) -0.003(3)
  Cl1' 0.107(6) 0.030(4) 0.058(4) -0.008(4) -0.001(4) 0.007(2)
  Cl2' 0.145(12) 0.161(12) 0.034(5) -0.098(10) -0.030(5) 0.014(6)
  Cl3' 0.052(4) 0.100(5) 0.138(9) 0.019(3) 0.026(5) -0.004(6)
  Cl4' 0.166(16) 0.103(10) 0.043(5) -0.085(8) -0.022(7) 0.026(6)
  Cl5' 0.118(8) 0.057(5) 0.043(6) -0.030(4) -0.003(5) -0.021(3)
  Cl6' 0.046(4) 0.100(6) 0.22(2) 0.001(3) 0.018(9) -0.006(11)
  O1 0.098(4) 0.042(3) 0.026(2) -0.018(3) 0.005(3) -0.007(2)
  O2 0.089(4) 0.039(3) 0.029(2) -0.015(2) 0.002(2) 0.001(2)
  C1 0.043(3) 0.033(3) 0.021(3) 0.003(3) -0.005(2) 0.002(2)
  C2 0.052(4) 0.040(3) 0.028(3) -0.003(3) 0.006(3) 0.002(3)
  N1 0.041(3) 0.042(3) 0.021(2) -0.001(2) 0.001(2) -0.003(2)
  O1' 0.097(4) 0.038(2) 0.031(3) -0.005(2) 0.010(3) 0.005(2)
  O2' 0.086(4) 0.041(3) 0.024(2) -0.004(2) -0.006(2) -0.0031(19)
  C1' 0.036(3) 0.028(3) 0.029(3) 0.002(2) -0.004(2) 0.003(2)
  C2' 0.060(4) 0.035(3) 0.021(3) 0.005(3) -0.001(3) -0.001(2)
  N1' 0.053(3) 0.037(3) 0.016(2) 0.005(2) -0.003(2) 0.0018(19)
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
  O3 C3 . 1.230(8) ?
  O4 C3 . 1.242(7) ?
  C3 C4 . 1.572(9) ?
  C4 Cl2 . 1.739(7) ?
  C4 Cl3 . 1.769(7) ?
  C4 Cl1 . 1.773(7) ?
  O3' C3' . 1.228(8) ?
  O4' C3' . 1.238(7) ?
  C3' C4' . 1.560(9) ?
  C4' Cl2' . 1.697(17) ?
  C4' Cl4' . 1.721(18) ?
  C4' Cl6' . 1.737(17) ?
  C4' Cl3' . 1.773(14) ?
  C4' Cl5' . 1.776(15) ?
  C4' Cl1' . 1.776(14) ?
  Cl2' Cl6' . 2.46(2) ?
  Cl3' Cl6' . 0.74(3) ?
  O1 C1 . 1.302(7) ?
  O1 H1 . 0.8200 ?
  O2 C1 . 1.184(7) ?
  C1 C2 . 1.521(8) ?
  C2 N1 . 1.466(8) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  N1 H1A . 0.8900 ?
  N1 H1B . 0.8900 ?
  N1 H1C . 0.8900 ?
  O1' C1' . 1.304(7) ?
  O1' H1' . 0.8200 ?
  O2' C1' . 1.190(7) ?
  C1' C2' . 1.502(8) ?
  C2' N1' . 1.477(8) ?
  C2' H2A' . 0.9700 ?
  C2' H2B' . 0.9700 ?
  N1' H1A' . 0.8900 ?
  N1' H1B' . 0.8900 ?
  N1' H1C' . 0.8900 ?
_cod_database_code 2014393