#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200950.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_2200950
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o117
_journal_page_last  o119
_publ_section_title
;
\b-Alaninium oxalate hemihydrate
;
loop_
_publ_author_name
  'R. V. Krishnakumar'
  'M. Subha Nandhini'
  'S. Natarajan'
_chemical_name_common  '\b-alaninum oxalate hemihydrate'
_chemical_formula_moiety  'C3 H8 N O2 1+, C2 H O4 1-, 0.5H2 O'
_chemical_formula_sum  'C5 H10 N O6.50'
_chemical_formula_iupac  'C3 H8 N O2 1+, C2 H O4 1-, 0.5H2 O'
_chemical_formula_weight  188.14
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  22.373(3)
_cell_length_b  5.6925(7)
_cell_length_c  14.917(3)
_cell_angle_alpha  90.00
_cell_angle_beta  115.310(10)
_cell_angle_gamma  90.00
_cell_volume  1717.5(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.455
_exptl_crystal_density_meas  1.46
_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  .76760(8)  .6585(3)  .89225(12)  .0622(5) Uani d . 1 . . O
  O2  .70405(7)  .5083(3)  .96172(10)  .0551(4) Uani d . 1 . . O
  O3  .57075(7)  .8743(2)  .46900(9)  .0474(4) Uani d . 1 . . O
  O4  .60628(9)  .7253(2)  .63021(10)  .0636(5) Uani d . 1 . . O
  O5  .55133(7)  .4449(2)  .38800(9)  .0472(4) Uani d . 1 . . O
  O6  .58036(7)  .2910(2)  .54699(9)  .0453(4) Uani d . 1 . . O
  O7  .5000  .9153(3)  .7500  .0370(4) Uani d S 1 . . O
  N1  .58851(8)  .2655(3)  .75540(12)  .0383(4) Uani d . 1 . . N
  C1  .72570(8)  .5037(3)  .89562(13)  .0360(4) Uani d . 1 . . C
  C2  .70868(10)  .3203(4)  .81243(15)  .0428(5) Uani d . 1 . . C
  C3  .65435(9)  .1535(3)  .80444(14)  .0393(4) Uani d . 1 . . C
  C4  .58482(8)  .7031(3)  .53656(12)  .0317(4) Uani d . 1 . . C
  C5  .57075(7)  .4576(3)  .48431(11)  .0284(4) Uani d . 1 . . C
  H1O1  .7805(13)  .755(5)  .944(2)  .080(8) Uiso d . 1 . . H
  H1O3  .5760(12) 1.022(5)  .5034(19)  .080(8) Uiso d . 1 . . H
  H1N1  .5571(12)  .145(5)  .7417(17)  .065(7) Uiso d . 1 . . H
  H2N1  .5794(11)  .326(4)  .6937(18)  .057(6) Uiso d . 1 . . H
  H3N1  .5843(10)  .373(4)  .7987(16)  .052(6) Uiso d . 1 . . H
  H1C2  .6980(10)  .401(4)  .7487(17)  .055(6) Uiso d . 1 . . H
  H2C2  .7490(12)  .236(4)  .8282(17)  .067(7) Uiso d . 1 . . H
  H1C3  .6530(9)  .025(4)  .7590(15)  .048(5) Uiso d . 1 . . H
  H2C3  .6604(9)  .100(3)  .8736(15)  .044(5) Uiso d . 1 . . H
  H1OW  .5177(11)  .822(4)  .8035(15)  .062(7) 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  .0755(10)  .0652(10)  .0629(10)  -.0379(8)  .0458(9)  -.0259(8)
  O2  .0649(9)  .0548(9)  .0605(9)  -.0275(7)  .0410(8)  -.0253(7)
  O3  .0823(10)  .0192(6)  .0379(7)  -.0002(6)  .0231(7)  .0006(5)
  O4  .1150(13)  .0289(7)  .0315(8)  -.0069(8)  .0164(8)  -.0056(6)
  O5  .0767(9)  .0286(7)  .0325(7)  -.0141(6)  .0197(6)  -.0069(5)
  O6  .0777(10)  .0197(6)  .0401(8)  -.0009(6)  .0268(7)  .0008(5)
  O7  .0482(10)  .0236(8)  .0306(9)  .000  .0086(8)  .000
  N1  .0433(9)  .0371(9)  .0331(9)  -.0056(7)  .0150(7)  -.0041(7)
  C1  .0340(8)  .0380(9)  .0347(9)  -.0036(7)  .0135(7)  -.0025(7)
  C2  .0427(11)  .0469(11)  .0402(11)  -.0032(8)  .0189(8)  -.0108(9)
  C3  .0489(10)  .0291(9)  .0361(10)  -.0017(8)  .0144(8)  -.0077(8)
  C4  .0404(9)  .0217(8)  .0307(9)  -.0026(7)  .0131(7)  -.0014(7)
  C5  .0346(8)  .0205(8)  .0308(9)  -.0031(6)  .0146(7)  -.0020(7)
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(2) yes
  O1 H1O1 .  .89(3) ?
  O2 C1 . 1.271(2) yes
  O3 C4 . 1.339(2) yes
  O3 H1O3 .  .96(3) ?
  O4 C4 . 1.275(2) yes
  O5 C5 . 1.313(2) yes
  O6 C5 . 1.284(2) yes
  O7 H1OW .  .90(2) ?
  N1 C3 . 1.480(2) yes
  N1 H1N1 .  .94(3) ?
  N1 H2N1 .  .92(2) ?
  N1 H3N1 .  .93(2) ?
  C1 C2 . 1.540(3) yes
  C2 C3 . 1.506(3) yes
  C2 H1C2 .  .99(2) ?
  C2 H2C2 .  .96(3) ?
  C3 H1C3 .  .99(2) ?
  C3 H2C3 . 1.03(2) ?
  C4 C5 . 1.565(2) yes