#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200489.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_2200489
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o682
_journal_page_last  o684
_publ_section_title
;
D-Serinium D-serine nitrate
;
loop_
_publ_author_name
  'Ravikumar, B.'
  'Sridhar, B.'
  'Rajaram, R. K.'
_chemical_name_common  'D-serinium D-serine nitrate'
_chemical_formula_moiety  'C3 H8 N O3 1+, N O3 1-, C3 H7 N O3'
_chemical_formula_sum  'C6 H15 N3 O9'
_chemical_formula_iupac  'C3 H8 N O3 1+, N O3 1-, C3 H7 N O3'
_chemical_formula_weight  273.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.9290(10)
_cell_length_b  8.195(7)
_cell_length_c  11.503(2)
_cell_angle_alpha  90.00
_cell_angle_beta  100.060(10)
_cell_angle_gamma  90.00
_cell_volume  550.3(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.649
_exptl_crystal_density_meas  1.63
_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
  N1  .2112(4)  .6693(3)  .2735(2)  .0291(6) Uani d . 1 . . N
  O1  .1846(3)  .7597(3)  .35930(18)  .0349(5) Uani d . 1 . . O
  O2  .3677(3)  .5658(3)  .28774(18)  .0320(5) Uani d . 1 . . O
  O3  .0807(4)  .6802(4)  .1785(2)  .0516(7) Uani d . 1 . . O
  O1A  -.0492(4)  .4171(3)  .40845(17)  .0342(5) Uani d . 1 . . O
  O1B  .0050(3)  .2719(3)  .25099(16)  .0298(5) Uani d . 1 . . O
  H1B  -.1147  .3147  .2187  .045 Uiso calc R 1 . . H
  C11  .0427(4)  .3090(3)  .3623(2)  .0219(6) Uani d . 1 . . C
  C12  .2213(5)  .1976(3)  .4321(2)  .0238(6) Uani d . 1 . . C
  H12  .1604  .0861  .4269  .029 Uiso calc R 1 . . H
  N11  .2616(4)  .2479(3)  .55848(18)  .0253(5) Uani d . 1 . . N
  H11A  .3664  .1830  .5998  .038 Uiso calc R 1 . . H
  H11B  .1313  .2403  .5866  .038 Uiso calc R 1 . . H
  H11C  .3111  .3506  .5646  .038 Uiso calc R 1 . . H
  C13  .4435(5)  .1979(4)  .3831(3)  .0333(7) Uani d . 1 . . C
  H13A  .4099  .1742  .2993  .040 Uiso calc R 1 . . H
  H13B  .5113  .3059  .3928  .040 Uiso calc R 1 . . H
  O1C  .6033(4)  .0821(3)  .43978(19)  .0361(5) Uani d . 1 . . O
  H1C  .6771  .1225  .4998  .054 Uiso calc R 1 . . H
  O2B  .7608(3)  .5252(3)  -.01191(19)  .0351(5) Uani d . 1 . . O
  O2A  .6496(4)  .3634(3)  .12392(18)  .0350(5) Uani d . 1 . . O
  C21  .6142(4)  .4583(3)  .0366(2)  .0231(6) Uani d . 1 . . C
  C22  .3617(4)  .4921(4)  -.0140(2)  .0225(6) Uani d . 1 . . C
  H22  .3314  .6073  .0003  .027 Uiso calc R 1 . . H
  N21  .2126(4)  .3924(3)  .04927(19)  .0245(5) Uani d . 1 . . N
  H21A  .2486  .4114  .1265  .037 Uiso calc R 1 . . H
  H21B  .2332  .2871  .0353  .037 Uiso calc R 1 . . H
  H21C  .0667  .4188  .0240  .037 Uiso calc R 1 . . H
  C23  .3054(5)  .4630(4)  -.1455(2)  .0293(7) Uani d . 1 . . C
  H23A  .1434  .4823  -.1728  .035 Uiso calc R 1 . . H
  H23B  .3904  .5396  -.1856  .035 Uiso calc R 1 . . H
  O2C  .3601(4)  .3023(3)  -.17467(19)  .0373(6) Uani d . 1 . . O
  H2C  .2485  .2431  -.1747  .056 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
  N1  .0256(12)  .0321(14)  .0294(12)  -.0027(12)  .0037(10)  -.0031(12)
  O1  .0355(12)  .0329(12)  .0365(11)  .0026(11)  .0067(9)  -.0116(10)
  O2  .0291(11)  .0269(11)  .0394(11)  .0063(10)  .0043(9)  -.0013(10)
  O3  .0456(13)  .0640(18)  .0378(13)  .0203(13)  -.0133(11)  -.0139(12)
  O1A  .0348(11)  .0352(12)  .0326(10)  .0112(10)  .0064(9)  -.0028(10)
  O1B  .0252(10)  .0370(12)  .0254(9)  .0058(9)  -.0010(7)  -.0021(9)
  C11  .0194(12)  .0213(15)  .0258(13)  -.0034(12)  .0061(10)  -.0010(12)
  C12  .0269(13)  .0203(15)  .0240(13)  -.0004(12)  .0033(11)  .0007(12)
  N11  .0235(11)  .0277(13)  .0246(11)  .0004(11)  .0042(9)  .0029(11)
  C13  .0306(15)  .0407(19)  .0305(14)  .0139(14)  .0110(12)  .0071(14)
  O1C  .0354(12)  .0348(12)  .0344(11)  .0150(11)  -.0038(9)  -.0028(10)
  O2B  .0217(10)  .0382(14)  .0456(12)  -.0026(9)  .0066(9)  -.0011(11)
  O2A  .0285(11)  .0378(12)  .0343(11)  .0021(10)  -.0064(9)  .0076(10)
  C21  .0210(14)  .0193(14)  .0288(13)  -.0002(12)  .0035(11)  -.0078(12)
  C22  .0205(14)  .0179(14)  .0289(13)  .0003(12)  .0034(11)  .0017(12)
  N21  .0224(12)  .0249(13)  .0273(11)  .0029(10)  .0080(9)  .0014(11)
  C23  .0276(15)  .0316(16)  .0284(14)  -.0019(14)  .0045(12)  .0061(13)
  O2C  .0392(12)  .0383(13)  .0352(11)  -.0006(11)  .0084(10)  -.0094(10)
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
  N1 O3 . 1.227(3) ?
  N1 O2 . 1.247(3) ?
  N1 O1 . 1.266(3) ?
  O1A C11 . 1.210(3) yes
  O1B C11 . 1.297(3) yes
  O1B H1B .  .8200 ?
  C11 C12 . 1.518(4) ?
  C12 N11 . 1.490(3) ?
  C12 C13 . 1.520(4) ?
  C12 H12 .  .9800 ?
  N11 H11A .  .8900 ?
  N11 H11B .  .8900 ?
  N11 H11C .  .8900 ?
  C13 O1C . 1.417(4) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  O1C H1C .  .8200 ?
  O2B C21 . 1.240(4) yes
  O2A C21 . 1.259(4) yes
  C21 C22 . 1.534(3) ?
  C22 N21 . 1.485(3) ?
  C22 C23 . 1.510(4) ?
  C22 H22 .  .9800 ?
  N21 H21A .  .8900 ?
  N21 H21B .  .8900 ?
  N21 H21C .  .8900 ?
  C23 O2C . 1.411(4) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  O2C H2C .  .8200 ?