#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200594.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_2200594
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o922
_journal_page_last  o924
_publ_section_title
;
\b-Alaninium maleate
;
loop_
_publ_author_name
  'Rajagopal, K.'
  'Krishnakumar, R. V.'
  'Natarajan, S.'
_chemical_formula_moiety  'C3 H8 N O2 1+, C4 H3 O4 1-'
_chemical_formula_sum  'C7 H11 N O6'
_chemical_formula_iupac  'C3 H8 N O2 1+, C4 H3 O4 1-'
_chemical_formula_weight  205.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  5.4186(11)
_cell_length_b  22.951(5)
_cell_length_c  7.4518(15)
_cell_angle_alpha  90.000(17)
_cell_angle_beta  99.730(16)
_cell_angle_gamma  90.000(18)
_cell_volume  913.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.492
_exptl_crystal_density_meas  1.51
_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  .9600(3)  .65798(8)  .9827(3)  .0496(6) Uani d . 1 . . O
  H1  .8833  .6312 1.0209  .074 Uiso calc R 1 . . H
  O2  .5884(4)  .70108(8)  .9471(3)  .0590(6) Uani d . 1 . . O
  N1  .9147(3)  .85468(8)  .7698(3)  .0371(5) Uani d . 1 . . N
  H1A  .8328  .8878  .7803  .056 Uiso calc R 1 . . H
  H1B  .9073  .8462  .6525  .056 Uiso calc R 1 . . H
  H1C 1.0739  .8587  .8223  .056 Uiso calc R 1 . . H
  O3  .7870(3)  .04863(7)  .9235(3)  .0475(6) Uani d . 1 . . O
  H3  .7334  .0178  .8765  .071 Uiso calc R 1 . . H
  O4  .6457(4)  .13567(8)  .9679(3)  .0504(6) Uani d . 1 . . O
  O5  .6211(3)  -.04031(7)  .7561(2)  .0450(5) Uani d . 1 . . O
  O6  .2587(3)  -.06948(7)  .5973(2)  .0482(6) Uani d . 1 . . O
  C1  .8066(4)  .70073(10)  .9310(3)  .0378(6) Uani d . 1 . . C
  C2  .9311(5)  .75014(10)  .8468(3)  .0408(6) Uani d . 1 . . C
  H2A 1.1033  .7537  .9078  .049 Uiso calc R 1 . . H
  H2B  .9329  .7414  .7196  .049 Uiso calc R 1 . . H
  C3  .7980(5)  .80692(10)  .8605(4)  .0421(6) Uani d . 1 . . C
  H3A  .6238  .8029  .8043  .051 Uiso calc R 1 . . H
  H3B  .8030  .8166  .9878  .051 Uiso calc R 1 . . H
  C4  .6116(4)  .08756(10)  .8980(3)  .0350(6) Uani d . 1 . . C
  C5  .3642(4)  .07430(10)  .7857(3)  .0374(6) Uani d . 1 . . C
  H5  .2522  .1053  .7732  .045 Uiso calc R 1 . . H
  C6  .2744(4)  .02598(10)  .7000(3)  .0373(6) Uani d . 1 . . C
  H6  .1098  .0286  .6399  .045 Uiso calc R 1 . . H
  C7  .3957(4)  -.03178(9)  .6848(3)  .0339(6) 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  .0440(11)  .0380(10)  .0668(12)  .0048(8)  .0094(8)  .0142(8)
  O2  .0438(11)  .0502(12)  .0876(15)  .0067(8)  .0241(10)  .0223(10)
  N1  .0342(11)  .0277(10)  .0491(12)  .0015(7)  .0056(8)  -.0011(8)
  O3  .0340(10)  .0399(10)  .0657(12)  .0034(7)  .0006(8)  -.0109(8)
  O4  .0490(11)  .0379(10)  .0603(11)  -.0004(7)  -.0024(9)  -.0136(8)
  O5  .0398(10)  .0312(9)  .0624(12)  .0066(7)  .0043(8)  -.0059(7)
  O6  .0483(11)  .0353(10)  .0600(11)  -.0048(8)  .0061(8)  -.0129(8)
  C1  .0392(13)  .0355(13)  .0392(12)  .0027(9)  .0080(9)  .0009(9)
  C2  .0389(13)  .0332(13)  .0518(14)  .0030(9)  .0117(11)  .0041(10)
  C3  .0413(13)  .0346(13)  .0536(14)  .0033(9)  .0169(11)  .0032(10)
  C4  .0370(12)  .0311(12)  .0375(11)  -.0008(9)  .0076(9)  .0004(9)
  C5  .0346(12)  .0317(12)  .0457(12)  .0059(9)  .0064(10)  -.0034(9)
  C6  .0304(11)  .0376(13)  .0430(12)  .0017(9)  .0034(9)  -.0032(10)
  C7  .0375(12)  .0292(11)  .0366(11)  -.0012(9)  .0106(9)  .0008(9)
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 . 1.301(3) y
  O1 H1 .  .8200 ?
  O2 C1 . 1.209(3) y
  N1 C3 . 1.484(3) y
  N1 H1A .  .8900 ?
  N1 H1B .  .8900 ?
  N1 H1C .  .8900 ?
  O3 C4 . 1.295(3) y
  O3 H3 .  .8200 ?
  O4 C4 . 1.222(3) y
  O5 C7 . 1.262(3) y
  O6 C7 . 1.250(3) y
  C1 C2 . 1.509(3) y
  C2 C3 . 1.501(3) y
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 H3A .  .9700 ?
  C3 H3B .  .9700 ?
  C4 C5 . 1.487(3) y
  C5 C6 . 1.330(3) y
  C5 H5 .  .9300 ?
  C6 C7 . 1.492(3) y
  C6 H6 .  .9300 ?