#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
loop_
_publ_author_name
'Ko\<z\'i\<sek, Jozef'
'\<Saf\'a\<r, Peter'
'Langer, Vratislav'
_publ_section_title
;
1-[2-(Dicarboxymethyl)-3-oxocyclopent-4-en-1-yl]pyrrolidin-1-ium
bromide hydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o775
_journal_page_last               o777
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H16 N O5 1+, Br 1-, H2 O1'
_chemical_formula_moiety         'C12 H16 N O5 1+, Br 1-, H2 O1'
_chemical_formula_sum            'C12 H18 Br N O6'
_chemical_formula_weight         352.18
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.680(10)
_cell_angle_beta                 71.250(10)
_cell_angle_gamma                61.010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.72530(10)
_cell_length_b                   8.92710(10)
_cell_length_c                   11.5975(2)
_cell_measurement_temperature    183(2)
_cell_volume                     737.12(2)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.587
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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) ?