#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011293.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_2011293
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1157
_journal_page_last  1158
_publ_section_title
;
N-Methyl-dl-aspartic acid monohydrate
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Madsen, Dennis'
  'Pattison, Philip'
_chemical_name_common  'N-Methyl-DL-Aspartic Acid monohydrate'
_chemical_formula_moiety  'C5 H9 N O4 , H2 O'
_chemical_formula_sum  'C5 H11 N O5'
_chemical_formula_weight  165.15
_symmetry_cell_setting  monoclinic
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+3/2, z+1/2'
_cell_length_a  9.282
_cell_length_b  10.803
_cell_length_c  7.887
_cell_angle_alpha  90.00
_cell_angle_beta  111.45
_cell_angle_gamma  90.00
_cell_volume  736.1
_cell_formula_units_Z  4
_cell_measurement_temperature  122(2)
_exptl_crystal_density_diffrn  1.490
_diffrn_ambient_temperature  122(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  .38612(13)  .09177(10)  -.08917(15)  .0135(3) Uani d . 1 . . O
  O2  .20517(14)  .23216(11)  -.23859(16)  .0145(3) Uani d . 1 . . O
  C1  .29997(16)  .18271(14)  -.09703(18)  .0088(3) Uani d . 1 . . C
  C2  .30871(15)  .23675(12)  .0865(2)  .0078(3) Uani d . 1 . . C
  H1  .412(3)  .2411(19)  .166(4)  .005(4) Uiso d . 1 . . H
  N1  .24935(15)  .36751(11)  .05886(18)  .0092(3) Uani d . 1 . . N
  H2  .189(3)  .379(2)  -.058(5)  .018(6) Uiso d . 1 . . H
  H3  .195(3)  .383(2)  .121(3)  .004(4) Uiso d . 1 . . H
  C5  .37574(19)  .46106(14)  .0977(2)  .0172(3) Uani d . 1 . . C
  H4  .330(3)  .542(3)  .079(4)  .028(8) Uiso d . 1 . . H
  H5  .437(3)  .443(3)  .026(4)  .025(7) Uiso d . 1 . . H
  H6  .446(3)  .450(3)  .223(4)  .020(6) Uiso d . 1 . . H
  C3  .21565(16)  .15826(13)  .1710(2)  .0087(3) Uani d . 1 . . C
  H7  .104(3)  .169(3)  .109(4)  .015(5) Uiso d . 1 . . H
  H8  .245(3)  .069(3)  .165(5)  .020(6) Uiso d . 1 . . H
  C4  .25388(16)  .19328(12)  .36860(19)  .0093(3) Uani d . 1 . . C
  O3  .36350(17)  .25899(13)  .4512(2)  .0220(3) Uani d . 1 . . O
  O4  .15812(13)  .14691(11)  .44050(16)  .0152(3) Uani d . 1 . . O
  H9  .183(4)  .176(3)  .543(5)  .022(6) Uiso d . 1 . . H
  OW  .57309(13)  .01479(11)  .73230(17)  .0125(3) Uani d . 1 . . O
  H1W  .509(4)  .046(4)  .778(6)  .040(8) Uiso d . 1 . . H
  H2W  .515(3)  -.021(3)  .639(5)  .023(6) 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  .0193(5)  .0131(5)  .0113(6)  .0039(4)  .0094(4)  -.0004(4)
  O2  .0175(5)  .0200(5)  .0061(6)  .0051(4)  .0044(4)  -.0003(4)
  C1  .0111(5)  .0116(6)  .0056(6)  -.0008(4)  .0054(5)  -.0009(4)
  C2  .0097(6)  .0081(6)  .0060(6)  .0012(4)  .0035(5)  -.0003(4)
  N1  .0134(5)  .0090(5)  .0070(6)  .0019(4)  .0058(4)  .0002(4)
  C5  .0198(7)  .0108(7)  .0226(9)  -.0031(5)  .0098(6)  .0003(5)
  C3  .0104(6)  .0110(6)  .0059(6)  -.0008(4)  .0044(5)  -.0012(4)
  C4  .0132(6)  .0091(6)  .0066(6)  .0010(5)  .0048(5)  .0001(5)
  O3  .0242(6)  .0319(7)  .0104(6)  -.0158(5)  .0071(5)  -.0081(5)
  O4  .0182(5)  .0223(6)  .0087(6)  -.0055(4)  .0091(4)  -.0039(4)
  OW  .0138(4)  .0151(5)  .0111(6)  -.0006(4)  .0074(4)  -.0020(4)
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 . 1.2539(19) ?
  O2 C1 . 1.2600(18) ?
  C1 C2 . 1.535(2) yes
  C2 N1 . 1.5029(17) ?
  C2 C3 . 1.5268(19) yes
  C2 H1 .  .93(2) ?
  N1 C5 . 1.4927(19) ?
  N1 H2 .  .89(3) ?
  N1 H3 .  .84(3) ?
  C5 H4 .  .96(3) ?
  C5 H5 .  .96(3) ?
  C5 H6 .  .97(3) ?
  C3 C4 . 1.5145(14) yes
  C3 H7 .  .98(3) ?
  C3 H8 . 1.00(3) ?
  C4 O3 . 1.2161(19) ?
  C4 O4 . 1.3157(18) ?
  O4 H9 .  .82(4) ?
  OW H1W .  .87(4) ?
  OW H2W .  .83(3) ?