#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010578.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_2010578
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e23
_journal_page_last  e24
_publ_section_title
;
Taurine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'G\"orbitz, Carl Henrik'
  'Prydz, Kristian'
  'Ugland, Sigurd'
_chemical_name_common  taurine
_chemical_formula_sum  'C2 H7 N O3 S'
_chemical_formula_weight  125.15
_symmetry_cell_setting  monoclinic
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  5.27290(10)
_cell_length_b  11.6565(3)
_cell_length_c  7.8383(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.0110(10)
_cell_angle_gamma  90.00
_cell_volume  480.59(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.730
_diffrn_ambient_temperature  150(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
  S1  .20206(2)  .349635(11)  .350184(17)  .01098(5) Uani d . 1 . . S
  O1  .34141(10)  .24190(4)  .35347(7)  .01856(9) Uani d . 1 . . O
  O2  -.06739(9)  .33817(4)  .29125(7)  .01825(9) Uani d . 1 . . O
  O3  .23035(9)  .41200(4)  .51340(5)  .01480(8) Uani d . 1 . . O
  N1  .26644(10)  .63028(4)  .33278(6)  .01304(8) Uani d . 1 . . N
  H1  .199(3)  .6079(13)  .4132(18)  .029(3) Uiso d . 1 . . H
  H2  .205(3)  .6931(13)  .3125(19)  .026(3) Uiso d . 1 . . H
  H3  .418(3)  .6326(12)  .3580(18)  .025(3) Uiso d . 1 . . H
  C1  .33923(11)  .43962(5)  .19717(7)  .01318(9) Uani d . 1 . . C
  H11  .516(3)  .4464(12)  .2367(18)  .027(3) Uiso d . 1 . . H
  H12  .318(3)  .3986(11)  .0901(16)  .022(3) Uiso d . 1 . . H
  C2  .20939(11)  .55634(5)  .17965(7)  .01411(9) Uani d . 1 . . C
  H21  .266(3)  .5993(12)  .0777(17)  .026(3) Uiso d . 1 . . H
  H22  .037(3)  .5455(12)  .1644(19)  .026(3) 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
  S1  .00983(7)  .00924(7)  .01388(7)  .00062(3)  .00088(4)  -.00031(3)
  O1  .0207(2)  .01261(17)  .0228(2)  .00667(14)  .00483(15)  .00220(14)
  O2  .01131(18)  .01537(17)  .0276(2)  -.00261(13)  -.00209(15)  -.00208(15)
  O3  .01626(17)  .01562(17)  .01268(15)  .00014(13)  .00207(12)  -.00137(12)
  N1  .01319(19)  .01188(16)  .01416(17)  .00084(14)  .00179(13)  .00057(13)
  C1  .0136(2)  .01328(19)  .01279(18)  .00019(15)  .00179(14)  -.00043(14)
  C2  .0152(2)  .01305(19)  .01364(18)  -.00020(15)  -.00212(15)  .00166(14)
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
  S1 O1 . 1.4543(5) yes
  S1 O2 . 1.4690(5) yes
  S1 O3 . 1.4699(4) yes
  S1 C1 . 1.7842(6) yes
  N1 C2 . 1.4911(7) yes
  N1 H1 .  .790(15) ?
  N1 H2 .  .812(15) ?
  N1 H3 .  .810(15) ?
  C1 C2 . 1.5249(8) yes
  C1 H11 .  .964(15) ?
  C1 H12 .  .966(13) ?
  C2 H21 . 1.005(14) ?
  C2 H22 .  .919(15) ?
_cod_database_code 2010578