#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005129.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_2005129
_publ_section_title
;
HEPES
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1687
_journal_page_last               1688
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C8 H18 N2 O4 S'
_chemical_formula_weight         238.30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.804(3)
_cell_length_b                   11.392(3)
_cell_length_c                   16.256(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2186.0(10)
_exptl_crystal_density_diffrn    1.448
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2005129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
S4 1.000 .72554(6) .01943(6) .62902(4) .0252(3)
O1 1.000 .8386(2) .0508(2) .60360(10) .0393(7)
O2 1.000 .7251(2) -.0680(2) .6924(2) .0570(10)
O3 1.000 .6590(2) .1211(3) .6497(2) .0737(11)
O15 1.000 .3827(2) -0.3220(2) .10490(10) .0399(8)
N7 1.000 .6809(2) -0.1990(2) .43030(10) .0248(7)
N10 1.000 .5160(2) -0.2614(2) .30730(10) .0218(7)
C5 1.000 .6576(3) -.0429(3) .5414(2) .0283(9)
C6 1.000 .7300(2) -0.1389(3) .5026(2) .0293(10)
C8 1.000 .6509(2) -0.1184(2) .3635(2) .0269(9)
C9 1.000 .6152(2) -0.1854(2) .2876(2) .0262(9)
C11 1.000 .5462(3) -0.3418(3) .3767(2) .0272(9)
C12 1.000 .5825(2) -0.2713(2) .4509(2) .0285(9)
C13 1.000 .4713(2) -0.3292(2) .2352(2) .0264(10)
C14 1.000 .4391(3) -0.2514(3) .1641(2) .0355(10)
H5A 1.000 .5851(3) -.0755(3) .55763(17) .0339
H5B 1.000 .6436(3) .0182(3) .50104(17) .0339
H6A 1.000 .8018(2) -0.1047(3) .48637(17) .0352
H6B 1.000 .7458(2) -0.1976(3) .54432(17) .0352
H8A 1.000 .7156(2) -.0693(2) .35049(16) .0322
H8B 1.000 .5895(2) -.0678(2) .38117(16) .0322
H9A 1.000 .5952(2) -0.1307(2) .24428(17) .0314
H9B 1.000 .6776(2) -0.2335(2) .26834(17) .0314
H10 1.000 .463(2) -0.214(2) .321(2) .020(7)
H11A 1.000 .6073(3) -0.3934(3) .35993(16) .0327
H11B 1.000 .4813(3) -0.3900(3) .39085(16) .0327
H12A 1.000 .5206(2) -0.2215(2) .46883(17) .0342
H12B 1.000 .6016(2) -0.3240(2) .49573(17) .0342
H13A 1.000 .4053(2) -0.3737(2) .25238(16) .0316
H13B 1.000 .5285(2) -0.3846(2) .21713(16) .0316
H14A 1.000 .3895(3) -0.1890(3) .18279(18) .0426
H14B 1.000 .5063(3) -0.2163(3) .14019(18) .0426
H15 1.000 .3210(10) -0.293(2) .094(2) .0598