#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011778.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_2011778
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  213
_journal_page_last  215
_publ_section_title
;
Betaine betainium hydrogen oxalate
;
loop_
_publ_author_name
  'Rodrigues, V. H.'
  'Paix\~ao, J. A.'
  'Costa, M.M.R.R.'
  'Matos Beja, A.'
_chemical_name_common  'betaine-betainium hydrogen oxalate'
_chemical_formula_moiety  'C5 H12 NO2 + , C2 HO4 - , C5 H11 NO2 '
_chemical_formula_sum  'C12 H24 N2 O8'
_chemical_formula_weight  324.33
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.7729(7)
_cell_length_b  5.5841(4)
_cell_length_c  24.549(3)
_cell_angle_alpha  90.00
_cell_angle_beta  97.520(7)
_cell_angle_gamma  90.00
_cell_volume  1600.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.346
_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  .31020(18)  .3528(4)  .47984(8)  .0433(5) Uani d . 1 . . O
  H1  .301(3)  .210(7)  .4930(15)  .084(13) Uiso d . 1 . . H
  O2  .2087(2)  .4521(4)  .54575(11)  .0736(8) Uani d . 1 . . O
  O3  .3141(2)  .9111(3)  .51532(9)  .0576(6) Uani d . 1 . . O
  O4  .1981(2)  .7976(4)  .44145(10)  .0668(7) Uani d . 1 . . O
  C1  .2561(2)  .5053(5)  .50741(11)  .0350(7) Uani d . 1 . . C
  C2  .2561(2)  .7623(5)  .48567(12)  .0375(7) Uani d . 1 . . C
  O5  .6043(2)  .5304(4)  .30171(10)  .0598(7) Uani d . 1 . . O
  O6  .70907(17)  .8411(4)  .28151(9)  .0562(6) Uani d . 1 . . O
  N1  .46223(18)  .8427(4)  .35789(9)  .0337(5) Uani d . 1 . . N
  C3  .6286(2)  .7434(5)  .30280(12)  .0412(7) Uani d . 1 . . C
  C4  .5612(2)  .9291(5)  .33043(13)  .0462(8) Uani d . 1 . . C
  H4A  .6140 1.0115  .3578  .055 Uiso calc R 1 . . H
  H4B  .5322 1.0465  .3030  .055 Uiso calc R 1 . . H
  C5  .4077(3) 1.0579(5)  .38008(14)  .0549(9) Uani d . 1 . . C
  H5A  .3445 1.0081  .3984  .082 Uiso calc R 1 . . H
  H5B  .3805 1.1637  .3504  .082 Uiso calc R 1 . . H
  H5C  .4630 1.1399  .4057  .082 Uiso calc R 1 . . H
  C6  .3752(3)  .7167(6)  .31872(13)  .0531(8) Uani d . 1 . . C
  H6A  .4066  .5687  .3076  .080 Uiso calc R 1 . . H
  H6B  .3542  .8158  .2871  .080 Uiso calc R 1 . . H
  H6C  .3086  .6842  .3363  .080 Uiso calc R 1 . . H
  C7  .5029(3)  .6848(6)  .40507(12)  .0539(8) Uani d . 1 . . C
  H7A  .4383  .6235  .4208  .081 Uiso calc R 1 . . H
  H7B  .5510  .7748  .4323  .081 Uiso calc R 1 . . H
  H7C  .5458  .5539  .3926  .081 Uiso calc R 1 . . H
  O7  .82646(18)  .6036(4)  .22578(9)  .0537(6) Uani d . 1 . . O
  H2  .775(3)  .717(7)  .2476(16)  .101(14) Uiso d . 1 . . H
  O8  .9044(2)  .9374(4)  .19865(10)  .0646(7) Uani d . 1 . . O
  N2 1.03564(17)  .6585(4)  .12911(8)  .0325(5) Uani d . 1 . . N
  C8  .8941(2)  .7220(5)  .19835(11)  .0403(7) Uani d . 1 . . C
  C9  .9602(2)  .5504(5)  .16707(11)  .0391(7) Uani d . 1 . . C
  H9A 1.0074  .4514  .1935  .047 Uiso calc R 1 . . H
  H9B  .9058  .4454  .1457  .047 Uiso calc R 1 . . H
  C10  .9672(2)  .8062(6)  .08604(12)  .0476(8) Uani d . 1 . . C
  H10A  .9092  .7085  .0659  .071 Uiso calc R 1 . . H
  H10B 1.0167  .8693  .0614  .071 Uiso calc R 1 . . H
  H10C  .9317  .9360  .1031  .071 Uiso calc R 1 . . H
  C11 1.0898(3)  .4580(5)  .10107(13)  .0481(8) Uani d . 1 . . C
  H11A 1.0311  .3637  .0804  .072 Uiso calc R 1 . . H
  H11B 1.1334  .3590  .1281  .072 Uiso calc R 1 . . H
  H11C 1.1395  .5230  .0768  .072 Uiso calc R 1 . . H
  C12 1.1294(2)  .8038(5)  .16031(12)  .0465(7) Uani d . 1 . . C
  H12A 1.1792  .8635  .1354  .070 Uiso calc R 1 . . H
  H12B 1.1725  .7052  .1876  .070 Uiso calc R 1 . . H
  H12C 1.0966  .9359  .1779  .070 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
  O1  .0597(13)  .0223(10)  .0502(13)  .0037(10)  .0166(10)  .0000(9)
  O2  .108(2)  .0390(12)  .0881(18)  .0062(13)  .0668(16)  .0116(12)
  O3  .0798(16)  .0252(11)  .0653(15)  -.0063(11)  .0004(12)  -.0025(11)
  O4  .0741(15)  .0427(13)  .0759(17)  -.0059(12)  -.0194(13)  .0165(13)
  C1  .0393(15)  .0244(14)  .0425(16)  .0001(12)  .0108(13)  .0009(12)
  C2  .0399(15)  .0247(14)  .0498(18)  .0014(13)  .0128(14)  .0004(14)
  O5  .0632(14)  .0375(13)  .0841(17)  .0008(11)  .0302(12)  -.0129(12)
  O6  .0527(13)  .0543(13)  .0680(14)  -.0031(11)  .0320(11)  -.0036(11)
  N1  .0393(12)  .0240(11)  .0393(12)  .0009(10)  .0105(10)  -.0015(10)
  C3  .0418(16)  .0394(17)  .0436(16)  .0023(14)  .0106(13)  -.0037(14)
  C4  .0491(17)  .0324(15)  .0617(19)  -.0037(14)  .0250(15)  -.0025(15)
  C5  .063(2)  .0329(16)  .075(2)  .0028(16)  .0329(18)  -.0107(16)
  C6  .0436(16)  .0496(19)  .064(2)  -.0034(15)  -.0013(15)  -.0091(17)
  C7  .069(2)  .0476(19)  .0445(18)  .0081(17)  .0063(15)  .0089(16)
  O7  .0572(13)  .0495(13)  .0598(14)  -.0031(11)  .0280(11)  .0016(11)
  O8  .0754(16)  .0337(13)  .0932(18)  -.0006(12)  .0430(14)  -.0086(12)
  N2  .0339(11)  .0261(11)  .0382(13)  -.0004(10)  .0076(10)  .0011(10)
  C8  .0390(15)  .0411(18)  .0417(16)  -.0017(14)  .0090(13)  -.0002(14)
  C9  .0458(16)  .0304(14)  .0432(16)  -.0009(13)  .0137(13)  .0003(13)
  C10  .0498(17)  .0459(18)  .0463(17)  .0041(15)  .0025(14)  .0151(15)
  C11  .0521(18)  .0389(16)  .0569(19)  .0036(15)  .0207(15)  -.0088(15)
  C12  .0406(15)  .0407(17)  .0569(19)  -.0081(14)  .0016(14)  -.0100(15)
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 . 1.304(3) yes
  O1 H1 .  .87(4) ?
  O2 C1 . 1.193(3) yes
  O3 C2 . 1.248(3) yes
  O4 C2 . 1.220(3) yes
  C1 C2 . 1.531(4) yes
  O5 C3 . 1.223(3) yes
  O6 C3 . 1.264(3) yes
  O6 H2 . 1.39(4) ?
  N1 C7 . 1.484(4) ?
  N1 C6 . 1.487(4) ?
  N1 C5 . 1.498(3) ?
  N1 C4 . 1.500(3) ?
  C3 C4 . 1.519(4) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  O7 C8 . 1.290(3) yes
  O7 H2 . 1.07(4) ?
  O8 C8 . 1.209(3) yes
  N2 C10 . 1.491(3) ?
  N2 C9 . 1.497(3) ?
  N2 C12 . 1.497(3) ?
  N2 C11 . 1.499(3) ?
  C8 C9 . 1.507(4) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10A .  .9600 ?
  C10 H10B .  .9600 ?
  C10 H10C .  .9600 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C12 H12C .  .9600 ?