#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200464.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_2200464
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o775
_journal_page_last  o777
_publ_section_title
;
1-[2-(Dicarboxymethyl)-3-oxocyclopent-4-en-1-yl]pyrrolidin-1-ium
bromide hydrate
;
loop_
_publ_author_name
  "Ko\<z\'i\<sek, Jozef"
  "\<Saf\'a\<r, Peter"
  'Langer, Vratislav'
_chemical_formula_moiety  'C12 H16 N O5 1+, Br 1-, H2 O1'
_chemical_formula_sum  'C12 H18 Br N O6'
_chemical_formula_iupac  'C12 H16 N O5 1+, Br 1-, H2 O1'
_chemical_formula_weight  352.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.72530(10)
_cell_length_b  8.92710(10)
_cell_length_c  11.5975(2)
_cell_angle_alpha  72.680(10)
_cell_angle_beta  71.250(10)
_cell_angle_gamma  61.010(10)
_cell_volume  737.12(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  183(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
  Br1  .38680(2)  .17130(2)  .135590(10)
  .02615(6) Uani d . 1 . . Br
  C1  .54347(17)  -.33364(16)  .29389(12)  .0150(2) Uani d . 1 . . C
  H1  .4623  -.2627  .3603  .018 Uiso calc R 1 . . H
  C2  .59940(18)  -.52570(18)  .35313(13)  .0190(3) Uani d . 1 . . C
  C3  .4992(2)  -.58978(19)  .31465(15)  .0241(3) Uani d . 1 . . C
  H3  .5047  -.7034  .3417  .029 Uiso calc R 1 . . H
  C4  .3996(2)  -.46512(19)  .23639(15)  .0230(3) Uani d . 1 . . C
  H4  .3190  -.4770  .2047  .028 Uiso calc R 1 . . H
  C5  .42961(17)  -.30275(17)  .20399(13)  .0160(2) Uani d . 1 . . C
  H5  .5016  -.2951  .1175  .019 Uiso calc R 1 . . H
  N6  .25759(15)  -.13718(15)  .21388(11)  .0172(2) Uani d . 1 . . N
  H6  .2907  -.0474  .1988  .021 Uiso calc R 1 . . H
  C7  .1500(2)  -.0925(2)  .11873(16)  .0276(3) Uani d . 1 . . C
  H7A  .1583  -.1993  .1025  .033 Uiso calc R 1 . . H
  H7B  .1945  -.0292  .0401  .033 Uiso calc R 1 . . H
  C8  -.0432(2)  .0222(2)  .17515(17)  .0285(3) Uani d . 1 . . C
  H8A  -.1238  -.0293  .1804  .034 Uiso calc R 1 . . H
  H8B  -.0847  .1396  .1242  .034 Uiso calc R 1 . . H
  C9  -.0423(2)  .0323(2)  .30498(17)  .0284(3) Uani d . 1 . . C
  H9A  -.0377  .1411  .3046  .034 Uiso calc R 1 . . H
  H9B  -.1506  .0274  .3652  .034 Uiso calc R 1 . . H
  C10  .12680(19)  -.1262(2)  .33681(14)  .0217(3) Uani d . 1 . . C
  H10A  .1695  -.1085  .3989  .026 Uiso calc R 1 . . H
  H10B  .1061  -.2323  .3684  .026 Uiso calc R 1 . . H
  C11  .70240(17)  -.28489(17)  .23756(13)  .0159(2) Uani d . 1 . . C
  H11  .6532  -.1594  .1987  .019 Uiso calc R 1 . . H
  C12  .79378(19)  -.30490(19)  .33757(14)  .0196(3) Uani d . 1 . . C
  O13  .68059(16)  -.20669(17)  .42144(11)  .0293(3) Uani d . 1 . . O
  H13  .7337  -.2215  .4756  .035 Uiso calc R 1 . . H
  O14  .95280(15)  -.39638(16)  .33676(12)  .0278(2) Uani d . 1 . . O
  C15  .83878(18)  -.38806(18)  .13678(13)  .0172(2) Uani d . 1 . . C
  O16  .95163(15)  -.32168(15)  .06895(11)  .0250(2) Uani d . 1 . . O
  H16 1.0213  -.3808  .0132  .030 Uiso calc R 1 . . H
  O17  .83796(14)  -.51700(13)  .12038(10)  .0214(2) Uani d . 1 . . O
  O18  .70492(15)  -.60505(14)  .42194(11)  .0258(2) Uani d . 1 . . O
  O1W  .84082(18)  -.23914(18)  .58545(12)  .0303(3) Uani d . 1 . . O
  H1W  .782(3)  -.233(3)  .656(2)  .036 Uiso d . 1 . . H
  H2W  .909(3)  -.342(3)  .600(2)  .036 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
  Br1  .03659(10)  .02440(8)  .02059(9)  -.01819(7)  -.00057(6)  -.00507(5)
  C1  .0148(5)  .0181(5)  .0133(6)  -.0087(4)  -.0007(4)  -.0039(4)
  C2  .0180(6)  .0195(6)  .0150(6)  -.0082(5)  .0028(5)  -.0035(5)
  C3  .0240(7)  .0203(6)  .0288(8)  -.0131(5)  -.0001(6)  -.0049(5)
  C4  .0232(7)  .0238(6)  .0284(8)  -.0133(5)  -.0028(6)  -.0103(6)
  C5  .0169(6)  .0193(5)  .0141(6)  -.0095(5)  -.0014(5)  -.0048(5)
  N6  .0183(5)  .0200(5)  .0171(6)  -.0103(4)  -.0052(4)  -.0027(4)
  C7  .0276(8)  .0352(8)  .0243(8)  -.0125(6)  -.0135(6)  -.0040(6)
  C8  .0252(7)  .0304(7)  .0308(9)  -.0134(6)  -.0133(6)  .0044(6)
  C9  .0193(7)  .0268(7)  .0378(10)  -.0048(6)  -.0084(6)  -.0101(7)
  C10  .0174(6)  .0267(6)  .0187(7)  -.0067(5)  -.0026(5)  -.0068(5)
  C11  .0157(6)  .0194(6)  .0145(6)  -.0091(5)  -.0015(5)  -.0047(5)
  C12  .0212(6)  .0258(6)  .0168(7)  -.0141(5)  -.0023(5)  -.0051(5)
  O13  .0260(6)  .0451(7)  .0225(6)  -.0141(5)  -.0027(4)  -.0181(5)
  O14  .0210(5)  .0369(6)  .0282(6)  -.0113(5)  -.0076(4)  -.0085(5)
  C15  .0172(6)  .0213(6)  .0144(6)  -.0106(5)  -.0011(5)  -.0034(5)
  O16  .0272(5)  .0322(5)  .0219(6)  -.0218(5)  .0092(4)  -.0128(4)
  O17  .0230(5)  .0240(5)  .0201(5)  -.0145(4)  .0037(4)  -.0087(4)
  O18  .0239(5)  .0251(5)  .0201(6)  -.0059(4)  -.0053(4)  -.0003(4)
  O1W  .0341(6)  .0395(7)  .0202(6)  -.0158(5)  -.0054(5)  -.0094(5)
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
  C1 C2 . 1.5339(19) Y
  C1 C11 . 1.5403(18) Y
  C1 C5 . 1.543(2) Y
  C1 H1 . 1.0000 ?
  C2 O18 . 1.2205(19) Y
  C2 C3 . 1.476(2) Y
  C3 C4 . 1.336(2) Y
  C3 H3 .  .9500 ?
  C4 C5 . 1.5138(19) Y
  C4 H4 .  .9500 ?
  C5 N6 . 1.5134(17) Y
  C5 H5 . 1.0000 ?
  N6 C10 . 1.5077(19) Y
  N6 C7 . 1.516(2) Y
  N6 H6 .  .9300 ?
  C7 C8 . 1.528(2) Y
  C7 H7A .  .9900 ?
  C7 H7B .  .9900 ?
  C8 C9 . 1.538(3) Y
  C8 H8A .  .9900 ?
  C8 H8B .  .9900 ?
  C9 C10 . 1.527(2) Y
  C9 H9A .  .9900 ?
  C9 H9B .  .9900 ?
  C10 H10A .  .9900 ?
  C10 H10B .  .9900 ?
  C11 C15 . 1.5213(19) Y
  C11 C12 . 1.532(2) Y
  C11 H11 . 1.0000 ?
  C12 O14 . 1.2206(18) Y
  C12 O13 . 1.3195(18) Y
  O13 H13 .  .8400 ?
  C15 O17 . 1.2250(17) Y
  C15 O16 . 1.3151(16) Y
  O16 H16 .  .8400 ?
  O1W H1W .  .82(3) ?
  O1W H2W .  .82(2) ?
_cod_database_code 2200464