#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200525.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_2200525
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o855
_journal_page_last  o857
_publ_section_title
;
L-Alaninium maleate
;
loop_
_publ_author_name
  'Alagar, M.'
  'Krishnakumar, R. V.'
  'Subha Nandhini, M.'
  'Natarajan, S.'
_chemical_formula_moiety  'C3 H8 O2 N 1+, C4 H3 O4 1-'
_chemical_formula_sum  'C7 H11 N O6'
_chemical_formula_iupac  'C3 H8 O2 N 1+, C4 H3 O4 1-'
_chemical_formula_weight  205.17
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  5.5873(11)
_cell_length_b  7.3864(17)
_cell_length_c  23.688(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  977.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.394
_exptl_crystal_density_meas  1.40(2)
_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  .8011(3)  .4977(3)  -.05688(7)  .0578(6) Uani d . 1 . . O
  H1  .8917  .5114  -.0838  .087 Uiso calc R 1 . . H
  O2 1.1022(3)  .6213(2)  -.00888(6)  .0434(4) Uani d . 1 . . O
  O3  -.1268(3)  .4926(5)  .79094(8)  .0725(8) Uani d . 1 . . O
  H3  -.1157  .4609  .7579  .109 Uiso calc R 1 . . H
  O4  .1121(3)  .5327(3)  .86261(7)  .0519(5) Uani d . 1 . . O
  O5  -.0899(3)  .4591(4)  .68949(8)  .0638(7) Uani d . 1 . . O
  O6  .1962(3)  .4362(4)  .62659(8)  .0640(6) Uani d . 1 . . O
  N1  .8367(4)  .6369(3)  .08669(7)  .0379(5) Uani d . 1 . . N
  H1A  .7545  .6132  .1180  .057 Uiso calc R 1 . . H
  H1B  .8063  .7496  .0755  .057 Uiso calc R 1 . . H
  H1C  .9925  .6251  .0936  .057 Uiso calc R 1 . . H
  C1  .9067(4)  .5515(3)  -.01082(9)  .0358(5) Uani d . 1 . . C
  C2  .7648(4)  .5082(3)  .04164(9)  .0377(5) Uani d . 1 . . C
  H2A  .5934  .5213  .0338  .045 Uiso calc R 1 . . H
  C3  .8171(7)  .3151(4)  .06115(13)  .0621(9) Uani d . 1 . . C
  H3A  .7258  .2892  .0945  .093 Uiso calc R 1 . . H
  H3B  .9846  .3032  .0694  .093 Uiso calc R 1 . . H
  H3C  .7739  .2315  .0318  .093 Uiso calc R 1 . . H
  C4  .0808(4)  .5129(3)  .81158(10)  .0422(6) Uani d . 1 . . C
  C5  .2939(4)  .5150(6)  .77490(12)  .0609(9) Uani d . 1 . . C
  H5  .4379  .5342  .7936  .073 Uiso calc R 1 . . H
  C6  .3133(4)  .4940(6)  .71949(12)  .0660(10) Uani d . 1 . . C
  H6  .4693  .5012  .7060  .079 Uiso calc R 1 . . H
  C7  .1314(4)  .4614(4)  .67550(10)  .0482(7) Uani d . 1 . . C
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  .0535(11)  .0857(14)  .0341(10)  -.0231(12)  .0043(8)  -.0119(9)
  O2  .0419(9)  .0564(9)  .0319(9)  -.0125(8)  .0064(7)  -.0009(7)
  O3  .0314(9)  .150(2)  .0362(11)  -.0095(13)  .0043(7)  -.0252(13)
  O4  .0540(10)  .0730(11)  .0286(9)  -.0020(10)  .0005(8)  -.0059(8)
  O5  .0292(8)  .1244(18)  .0378(11)  .0002(11)  -.0022(7)  -.0211(11)
  O6  .0415(10)  .1157(17)  .0347(11)  .0010(11)  .0015(8)  -.0116(11)
  N1  .0382(10)  .0485(10)  .0270(10)  .0039(9)  .0042(8)  .0021(8)
  C1  .0384(11)  .0383(9)  .0308(12)  -.0026(10)  .0017(9)  .0002(8)
  C2  .0346(10)  .0462(12)  .0323(12)  -.0037(10)  .0018(9)  .0032(9)
  C3  .083(2)  .0442(12)  .0597(17)  -.0093(15)  .0104(17)  .0123(12)
  C4  .0372(11)  .0568(13)  .0327(14)  .0015(12)  -.0015(10)  -.0065(10)
  C5  .0266(12)  .118(3)  .0385(15)  -.0019(16)  -.0040(10)  -.0193(16)
  C6  .0268(12)  .132(3)  .0388(14)  -.0023(17)  .0022(10)  -.0191(18)
  C7  .0320(11)  .0828(18)  .0298(12)  .0021(13)  .0012(10)  -.0104(12)
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 . 1.303(3) Y
  O1 H1 .  .8200 ?
  O2 C1 . 1.209(3) Y
  O3 C4 . 1.267(3) Y
  O3 H3 .  .8200 ?
  O4 C4 . 1.230(3) Y
  O5 C7 . 1.281(3) Y
  O6 C7 . 1.228(3) Y
  N1 C2 . 1.485(3) Y
  N1 H1A .  .8900 ?
  N1 H1B .  .8900 ?
  N1 H1C .  .8900 ?
  C1 C2 . 1.509(3) Y
  C2 C3 . 1.527(3) Y
  C2 H2A .  .9800 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  C4 C5 . 1.474(3) Y
  C5 C6 . 1.326(4) Y
  C5 H5 .  .9300 ?
  C6 C7 . 1.475(4) Y
  C6 H6 .  .9300 ?
_cod_database_code 2200525