#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011914.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_2011914
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  417
_journal_page_last  420
_publ_section_title
;
Conformation of cationic N,N-dimethylglycine in
dimethylglycinium trifluoroacetate
;
loop_
_publ_author_name
  'Rodrigues, V. H.'
  'Paix\~ao, J. A.'
  'Costa, M. M. R. R.'
  'Matos Beja, A.'
_chemical_name_common  'dimethylglycinium trifluoroacetate'
_chemical_formula_moiety  'C4 H10 N O2 1+, C2 F3 O2 1-'
_chemical_formula_sum  'C6 H10 F3 N O4'
_chemical_formula_iupac  'C4 H10 N O2 1+, C2 F3 O2 1-'
_chemical_formula_weight  217.15
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.4286(5)
_cell_length_b  12.1213(12)
_cell_length_c  14.6271(18)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1849.0(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.560
_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
  C1  .37422(18)  .75622(16)  .38316(13)  .0371(4) Uani d . 1 . . C
  O1  .47604(14)  .75224(14)  .33191(10)  .0510(4) Uani d . 1 . . O
  H1  .535(3)  .709(2)  .3570(16)  .061 Uiso d . 1 . . H
  O2  .36058(14)  .70971(14)  .45480(10)  .0553(4) Uani d . 1 . . O
  C2  .27260(19)  .83002(17)  .34297(13)  .0398(5) Uani d . 1 . . C
  H2  .307(2)  .9068(19)  .3403(14)  .048 Uiso d . 1 . . H
  H3  .249(2)  .8045(17)  .2844(15)  .048 Uiso d . 1 . . H
  N  .15551(15)  .83082(13)  .40050(11)  .0363(4) Uani d . 1 . . N
  H4  .177(2)  .8348(17)  .4561(16)  .044 Uiso d . 1 . . H
  C3  .0812(2)  .7265(2)  .39215(16)  .0493(6) Uani d . 1 . . C
  H5  .008(3)  .732(2)  .4314(18)  .074 Uiso d . 1 . . H
  H6  .139(3)  .665(2)  .4037(18)  .074 Uiso d . 1 . . H
  H7  .056(3)  .720(2)  .3287(19)  .074 Uiso d . 1 . . H
  C4  .0727(3)  .9279(2)  .3801(2)  .0608(7) Uani d . 1 . . C
  H8  .120(3)  .996(3)  .388(2)  .091 Uiso d . 1 . . H
  H9  .000(3)  .926(3)  .421(2)  .091 Uiso d . 1 . . H
  H10  .047(3)  .926(3)  .316(2)  .091 Uiso d . 1 . . H
  C5  .22586(19)  .91437(16)  .64755(13)  .0408(5) Uani d . 1 . . C
  O3  .2249(2)  .91227(19)  .73024(11)  .0897(7) Uani d . 1 . . O
  O4  .15583(14)  .86397(13)  .59241(9)  .0490(4) Uani d . 1 . . O
  C6  .3225(2)  .99420(16)  .60486(13)  .0435(5) Uani d . 1 . . C
  F1  .28285(16) 1.09729(11)  .61338(11)  .0744(5) Uani d . 1 . . F
  F2  .34261(17)  .97713(15)  .51651(9)  .0856(6) Uani d . 1 . . F
  F3  .43645(12)  .99013(13)  .64460(11)  .0755(5) Uani d . 1 . . F
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
  C1  .0375(10)  .0395(10)  .0344(10)  -.0002(8)  -.0015(8)  -.0020(8)
  O1  .0397(8)  .0646(10)  .0487(8)  .0127(7)  .0076(7)  .0124(7)
  O2  .0486(9)  .0751(11)  .0422(8)  .0115(8)  .0013(7)  .0188(8)
  C2  .0396(11)  .0435(11)  .0363(10)  .0041(9)  .0041(8)  .0049(8)
  N  .0389(9)  .0404(9)  .0297(8)  .0053(7)  -.0006(7)  -.0017(7)
  C3  .0447(12)  .0551(14)  .0480(12)  -.0073(10)  .0037(10)  -.0074(11)
  C4  .0564(15)  .0597(15)  .0664(16)  .0235(13)  .0065(13)  .0085(13)
  C5  .0429(11)  .0414(10)  .0380(10)  -.0036(9)  -.0006(9)  .0013(8)
  O3  .1116(17)  .1152(16)  .0422(10)  -.0578(14)  -.0038(10)  .0100(9)
  O4  .0461(8)  .0570(9)  .0437(8)  -.0154(7)  .0035(6)  -.0059(7)
  C6  .0465(11)  .0407(11)  .0433(11)  -.0056(9)  -.0006(9)  -.0032(9)
  F1  .0865(11)  .0398(7)  .0970(11)  .0004(7)  -.0003(9)  .0074(7)
  F2  .1044(13)  .0999(12)  .0526(8)  -.0531(10)  .0272(8)  -.0138(8)
  F3  .0431(8)  .0829(11)  .1004(11)  -.0104(7)  -.0082(8)  .0027(9)
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 O2 . 1.198(2) yes
  C1 O1 . 1.301(2) yes
  C1 C2 . 1.506(3) ?
  O1 H1 .  .89(3) ?
  C2 N . 1.483(2) ?
  C2 H2 . 1.00(2) ?
  C2 H3 .  .94(2) ?
  N C3 . 1.488(3) ?
  N C4 . 1.490(3) ?
  N H4 .  .84(2) ?
  C3 H5 .  .96(3) ?
  C3 H6 .  .97(3) ?
  C3 H7 .  .97(3) ?
  C4 H8 .  .97(3) ?
  C4 H9 .  .97(3) ?
  C4 H10 .  .97(3) ?
  C5 O3 . 1.210(2) ?
  C5 O4 . 1.248(2) ?
  C5 C6 . 1.530(3) yes
  C6 F1 . 1.322(2) ?
  C6 F3 . 1.324(2) ?
  C6 F2 . 1.325(2) ?
_cod_database_code 2011914