#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012052.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_2012052
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  761
_journal_page_last  763
_publ_section_title
;
Betainium trifluoroacetate
;
loop_
_publ_author_name
  'Rodrigues, V. H.'
  'Paix\~ao, J. A.'
  'Costa, M.M.R.R.'
  'Matos Beja, A.'
_chemical_name_common  'betainium trifluoroacetate'
_chemical_formula_moiety  'C5 H12 NO2 + , CF3 COO -'
_chemical_formula_sum  'C7 H12 F3 N O4'
_chemical_formula_weight  231.18
_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  6.088(2)
_cell_length_b  11.9486(15)
_cell_length_c  15.022(12)
_cell_angle_alpha  90.00
_cell_angle_beta  107.54(4)
_cell_angle_gamma  90.00
_cell_volume  1041.9(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.474
_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  .7099(3)  .39062(14)  .44445(9)  .0793(5) Uani d . 1 . . O
  H1  .825(6)  .347(3)  .442(2)  .133(12) Uiso d . 1 . . H
  O2  .6053(2)  .38061(13)  .29024(9)  .0703(4) Uani d . 1 . . O
  N  .2194(2)  .52732(11)  .27730(9)  .0445(3) Uani d . 1 . . N
  C1  .5768(3)  .41307(14)  .36106(11)  .0489(4) Uani d . 1 . . C
  C2  .3822(3)  .48786(14)  .36801(11)  .0485(4) Uani d . 1 . . C
  H2A  .2941  .4478  .4019  .058 Uiso calc R 1 . . H
  H2B  .4486  .5530  .4048  .058 Uiso calc R 1 . . H
  C3  .0897(3)  .43145(18)  .22151(15)  .0660(5) Uani d . 1 . . C
  H3A  -.0154  .4591  .1645  .099 Uiso calc R 1 . . H
  H3B  .0051  .3933  .2570  .099 Uiso calc R 1 . . H
  H3C  .1962  .3804  .2073  .099 Uiso calc R 1 . . H
  C4  .3431(3)  .59090(17)  .22133(14)  .0647(5) Uani d . 1 . . C
  H4A  .4432  .5411  .2016  .097 Uiso calc R 1 . . H
  H4B  .4327  .6495  .2589  .097 Uiso calc R 1 . . H
  H4C  .2331  .6229  .1675  .097 Uiso calc R 1 . . H
  C5  .0511(3)  .60441(19)  .30180(16)  .0752(6) Uani d . 1 . . C
  H5A  .1322  .6672  .3363  .113 Uiso calc R 1 . . H
  H5B  -.0265  .5649  .3392  .113 Uiso calc R 1 . . H
  H5C  -.0599  .6303  .2456  .113 Uiso calc R 1 . . H
  F1a 1.5739(16)  .1694(12)  .5607(8)  .110(3) Uani d P  .62(2) A 1 F
  F2a 1.3904(11)  .1425(8)  .4209(3)  .0824(16) Uani d P  .62(2) A 1 F
  F3a 1.2744(14)  .0628(5)  .5219(7)  .114(2) Uani d P  .62(2) A 1 F
  O3a 1.0577(14)  .2750(7)  .4355(5)  .0640(15) Uani d P  .62(2) A 1 O
  O4a 1.2429(19)  .2941(9)  .5881(6)  .0689(18) Uani d P  .62(2) A 1 O
  F1b 1.544(3)  .1448(18)  .5731(10)  .106(5) Uani d P  .38(2) A 2 F
  F2b 1.422(3)  .1724(17)  .4250(8)  .126(5) Uani d P  .38(2) A 2 F
  F3b 1.2699(16)  .0581(9)  .4947(14)  .110(4) Uani d P  .38(2) A 2 F
  O3b 1.011(3)  .2491(16)  .4463(13)  .092(4) Uani d P  .38(2) A 2 O
  O4b 1.265(3)  .3219(16)  .5678(15)  .083(4) Uani d P  .38(2) A 2 O
  C6 1.2036(3)  .25327(13)  .50964(11)  .0474(4) Uani d . 1 . . C
  C7 1.3635(3)  .15712(16)  .50288(12)  .0574(5) Uani d . 1 A . C
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  .0819(10)  .0983(11)  .0488(7)  .0471(9)  .0066(7)  .0008(7)
  O2  .0706(8)  .0911(10)  .0524(7)  .0304(7)  .0233(6)  -.0019(7)
  N  .0386(6)  .0481(7)  .0454(7)  .0038(5)  .0105(5)  -.0024(6)
  C1  .0511(9)  .0503(9)  .0457(8)  .0089(7)  .0152(7)  .0022(7)
  C2  .0523(9)  .0539(9)  .0411(8)  .0118(7)  .0167(7)  .0010(7)
  C3  .0510(10)  .0711(12)  .0729(12)  -.0134(9)  .0143(9)  -.0209(10)
  C4  .0656(11)  .0643(11)  .0601(11)  -.0038(9)  .0129(9)  .0214(9)
  C5  .0570(11)  .0818(14)  .0808(14)  .0304(10)  .0119(10)  -.0149(11)
  F1a  .053(2)  .136(6)  .119(6)  .032(3)  -.006(3)  -.021(4)
  F2a  .094(2)  .106(3)  .0506(19)  .042(2)  .026(2)  -.0074(14)
  F3a  .181(6)  .048(3)  .145(4)  .027(2)  .099(4)  .027(3)
  O3a  .056(3)  .078(3)  .0521(19)  .024(2)  .0081(19)  .010(2)
  O4a  .070(4)  .080(4)  .0531(19)  .020(3)  .0138(17)  -.016(2)
  F1b  .107(10)  .121(8)  .062(3)  .075(8)  -.019(4)  -.006(4)
  F2b  .155(8)  .126(8)  .145(8)  .011(5)  .115(7)  -.018(4)
  F3b  .087(4)  .056(4)  .178(9)  .014(3)  .024(5)  -.041(5)
  O3b  .063(6)  .082(7)  .101(8)  .030(5)  -.020(4)  -.046(5)
  O4b  .062(3)  .088(8)  .098(10)  -.012(5)  .023(6)  -.052(6)
  C6  .0481(8)  .0447(8)  .0482(9)  .0053(7)  .0125(7)  -.0027(7)
  C7  .0591(10)  .0619(11)  .0491(9)  .0168(8)  .0132(8)  -.0015(8)
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 . 1.298(2) yes
  O1 H1 .  .88(4) ?
  O2 C1 . 1.193(2) yes
  N C4 . 1.495(2) ?
  N C3 . 1.496(2) ?
  N C2 . 1.499(2) ?
  N C5 . 1.504(2) ?
  C1 C2 . 1.512(2) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  F1a C7 . 1.321(9) ?
  F2a C7 . 1.302(5) ?
  F3a C7 . 1.319(6) ?
  O3a C6 . 1.225(8) ?
  O4a C6 . 1.231(9) ?
  F1b C7 . 1.281(13) ?
  F2b C7 . 1.334(12) ?
  F3b C7 . 1.303(10) ?
  O3b C6 . 1.268(14) ?
  O4b C6 . 1.174(16) ?
  C6 C7 . 1.529(2) yes