#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005128.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_2005128
_publ_section_title
;
TAPSO at Low Temperature
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1684
_journal_page_last               1686
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H17 N O7 S'
_chemical_formula_weight         259.28
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.23(9)
_cell_angle_beta                 104.88(7)
_cell_angle_gamma                92.21(6)
_cell_formula_units_Z            2
_cell_length_a                   6.689(6)
_cell_length_b                   8.790(9)
_cell_length_c                   9.447(8)
_cell_measurement_temperature    153(2)
_cell_volume                     533.5(9)
_exptl_crystal_density_diffrn    1.614
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 1 .06814(10) .74988(8) .39123(7) .0153(3)
O1 1 .1552(3) .8261(2) .2894(2) .0241(5)
O2 1 .1714(3) .7968(2) .5458(2) .0263(5)
O3 1 .0546(3) .5826(2) .3589(2) .0226(5)
C1 1 -0.1915(4) .8043(3) .3601(3) .0156(6)
C2 1 -0.3278(4) .7309(3) .4452(3) .0167(6)
O4 1 -0.3483(3) .5685(2) .4197(2) .0210(5)
C3 1 -0.2625(4) .7832(3) .6085(3) .0172(6)
N1 1 -0.4175(4) .7194(3) .6806(3) .0145(6)
C10 1 -0.3658(4) .7426(3) .8466(3) .0143(6)
C11 1 -0.3088(4) .9110(3) .8964(3) .0159(6)
C21 1 -0.5649(4) .6884(3) .8842(3) .0153(6)
C31 1 -0.1837(4) .6485(3) .9127(3) .0165(6)
O12 1 -0.4754(3) .9932(2) .8241(2) .0201(5)
O22 1 -0.5323(3) .7111(2) 1.0399(2) .0197(5)
O32 1 -0.2291(3) .4900(2) .8673(2) .0209(5)
H1A 1 -0.1873(4) .9167(3) .3835(3) .019
H1B 1 -0.2598(4) .7811(3) .2537(3) .019
H2 1 -0.4697(4) .7671(3) .4072(3) .020
H4 1 -0.2332(12) .5329(3) .454(3) .031
H3A 1 -0.1239(4) .7475(3) .6529(3) .021
H3B 1 -0.2538(4) .8964(3) .6242(3) .021
H11A 1 -0.2851(4) .9305(3) 1.0045(3) .019
H11B 1 -0.1804(4) .9431(3) .8705(3) .019
H21A 1 -0.6816(4) .7474(3) .8355(3) .018
H21B 1 -0.5995(4) .5787(3) .8489(3) .018
H31A 1 -.0603(4) .6835(3) .8819(3) .020
H31B 1 -0.1504(4) .6656(3) 1.0215(3) .020
H12 1 -0.465(5) 1.083(4) .860(4) .033(10)
H22 1 -0.611(5) .659(4) 1.062(4) .024(10)
H32 1 -0.171(6) .466(4) .801(4) .036(11)
H1N 1 -0.535(5) .762(3) .649(3) .012(7)
H2N 1 -0.434(5) .627(4) .653(3) .015(8)