#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011277.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_2011277
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1053
_journal_page_last  1055
_publ_section_title
;
Sarcosinium trifluoroacetate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Rodrigues, V. H.'
  'Paix\~ao, J. A.'
  'Costa, M.M.R.R.'
  'Matos Beja, A.'
_chemical_name_common  'sarcosinium trifluoroacetate'
_chemical_formula_moiety  'C3 H8 N O2 1+, C2 F3 O2 1-'
_chemical_formula_sum  'C5 H8 F3 N O4'
_chemical_formula_weight  203.118
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  14.5912(19)
_cell_length_b  7.0951(11)
_cell_length_c  15.8414(13)
_cell_angle_alpha  90.00
_cell_angle_beta  99.138(8)
_cell_angle_gamma  90.00
_cell_volume  1619.2(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.666
_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  .25143(10)  .0700(2)  .36853(10)  .0296(3) Uani d . 1 . . C
  O1  .30053(11)  .1504(2)  .43438(9)  .0456(4) Uani d . 1 . . O
  O2  .23728(10)  .1290(2)  .29639(9)  .0427(3) Uani d . 1 . . O
  C2  .21252(11)  -.1155(2)  .39371(10)  .0293(3) Uani d . 1 . . C
  N  .15374(11)  -.2048(2)  .32066(10)  .0327(3) Uani d . 1 . . N
  C3  .12451(15)  -.3983(3)  .33993(16)  .0427(4) Uani d . 1 . . C
  H1  .319(3)  .257(5)  .418(2)  .078(10) Uiso d . 1 . . H
  H2  .1784(17)  -.098(3)  .4359(15)  .039(6) Uiso d . 1 . . H
  H3  .2669(18)  -.199(4)  .4143(16)  .042(6) Uiso d . 1 . . H
  H4  .180(2)  -.208(4)  .276(2)  .057(8) Uiso d . 1 . . H
  H5  .105(2)  -.140(4)  .3074(18)  .054(7) Uiso d . 1 . . H
  H6  .092(2)  -.440(5)  .293(2)  .071(9) Uiso d . 1 . . H
  H7  .181(3)  -.466(6)  .355(2)  .087(11) Uiso d . 1 . . H
  H8  .091(2)  -.374(5)  .386(2)  .070(9) Uiso d . 1 . . H
  C4  -.07118(11)  .0083(2)  .38100(10)  .0305(3) Uani d . 1 . . C
  O3  -.14113(10)  -.0119(2)  .41607(11)  .0457(4) Uani d . 1 . . O
  O4  -.03378(10)  -.1039(2)  .33831(10)  .0448(4) Uani d . 1 . . O
  C5  -.02818(12)  .2064(2)  .39269(13)  .0384(4) Uani d . 1 . . C
  F1  .06028(10)  .2099(2)  .38432(17)  .0864(7) Uani d . 1 . . F
  F2  -.07389(12)  .3281(2)  .33934(13)  .0768(5) Uani d . 1 . . F
  F3  -.03152(16)  .2770(3)  .47001(12)  .0853(6) 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  .0271(6)  .0275(7)  .0365(7)  -.0010(5)  .0116(5)  -.0013(5)
  O1  .0550(8)  .0379(7)  .0435(7)  -.0171(6)  .0061(6)  -.0042(6)
  O2  .0469(7)  .0416(7)  .0403(7)  -.0089(6)  .0091(5)  .0081(5)
  C2  .0301(7)  .0277(7)  .0306(7)  -.0023(5)  .0065(5)  .0010(5)
  N  .0328(7)  .0289(6)  .0365(7)  -.0037(5)  .0058(5)  -.0016(5)
  C3  .0417(9)  .0279(8)  .0602(12)  -.0076(7)  .0131(9)  -.0052(8)
  C4  .0287(7)  .0274(7)  .0356(7)  -.0011(5)  .0059(6)  -.0008(5)
  O3  .0413(7)  .0339(6)  .0681(9)  -.0085(5)  .0274(6)  -.0072(6)
  O4  .0413(7)  .0446(7)  .0508(8)  .0036(6)  .0143(6)  -.0127(6)
  C5  .0310(8)  .0301(8)  .0547(10)  -.0023(6)  .0083(7)  .0024(7)
  F1  .0375(7)  .0527(9)  .175(2)  -.0101(6)  .0360(9)  .0030(10)
  F2  .0764(11)  .0464(8)  .1021(13)  .0012(7)  -.0026(9)  .0310(8)
  F3  .1138(15)  .0669(10)  .0770(11)  -.0331(10)  .0204(10)  -.0331(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 . 1.204(2) yes
  C1 O1 . 1.300(2) yes
  C1 C2 . 1.512(2) yes
  O1 H1 .  .86(4) ?
  C2 N . 1.470(2) yes
  C2 H2 .  .90(3) ?
  C2 H3 . 1.00(3) ?
  N C3 . 1.484(2) yes
  N H4 .  .86(3) ?
  N H5 .  .84(3) ?
  C3 H6 .  .87(4) ?
  C3 H7 .  .95(4) ?
  C3 H8 .  .96(4) ?
  C4 O4 . 1.227(2) yes
  C4 O3 . 1.245(2) yes
  C4 C5 . 1.538(2) yes
  C5 F2 . 1.314(2) yes
  C5 F1 . 1.319(2) yes
  C5 F3 . 1.331(3) yes
_cod_database_code 2011277