#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/57/2005712.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_2005712
_publ_section_title
;
Piperazine--4,4'-Sulfonyldiphenol (1/2): a Self-Assembled Channel
Structure
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              3052
_journal_page_last               3055
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C4 H12 N2 2+ , 2C12 H9 O4 S -'
_chemical_formula_moiety         '(C4 H12 N2) 2+ , 2(C12 H9 O4 S) -'
_chemical_formula_sum            'C28 H30 N2 O8 S2'
_chemical_formula_weight         586.66
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.619(13)
_cell_angle_beta                 92.757(7)
_cell_angle_gamma                96.479(8)
_cell_formula_units_Z            1
_cell_length_a                   5.6703(5)
_cell_length_b                   11.4012(12)
_cell_length_c                   11.6108(13)
_cell_measurement_temperature    294(1)
_cell_volume                     731.22(13)
_exptl_crystal_density_diffrn    1.332
_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               2005712
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 0.07376(12) 0.21301(6) 0.22491(5) 0.0332(2)
O11 1 0.3226(3) 0.2010(2) 0.2425(2) 0.0417(5)
O12 1 -0.0953(4) 0.1398(2) 0.2791(2) 0.0448(5)
O14 1 -0.1826(4) 0.1347(2) -0.2818(2) 0.0431(5)
O24 1 -0.0528(4) 0.7193(2) 0.3898(2) 0.0563(6)
C11 1 -0.0015(4) 0.1857(2) 0.0740(2) 0.0307(6)
C12 1 0.1632(5) 0.2198(3) -0.0011(2) 0.0472(7)
C13 1 0.1023(5) 0.2032(3) -0.1199(2) 0.0494(8)
C14 1 -0.1241(5) 0.1500(2) -0.1668(2) 0.0337(6)
C15 1 -0.2844(5) 0.1152(3) -0.0898(2) 0.0462(7)
C16 1 -0.2255(5) 0.1332(3) 0.0294(2) 0.0448(7)
C21 1 0.0381(5) 0.3643(2) 0.2767(2) 0.0330(6)
C22 1 -0.1554(5) 0.3951(3) 0.3379(3) 0.0470(7)
C23 1 -0.1809(6) 0.5139(3) 0.3758(3) 0.0515(8)
C24 1 -0.0179(5) 0.6038(2) 0.3523(2) 0.0400(6)
C25 1 0.1763(6) 0.5732(3) 0.2918(3) 0.0551(8)
C26 1 0.2059(6) 0.4539(3) 0.2553(3) 0.0504(8)
N1 1 -0.5003(4) -0.0353(2) -0.3886(2) 0.0295(5)
C2 1 -0.3893(5) -0.1046(2) -0.4873(2) 0.0345(6)
C3 1 -0.6986(4) 0.0225(2) -0.4317(2) 0.0343(6)
H24 1 0.0364 0.7631 0.3579 0.084
H12 1 0.3157 0.2541 0.0286 0.057
H13 1 0.2137 0.2278 -0.1696 0.059
H15 1 -0.4359 0.0787 -0.1190 0.055
H16 1 -0.3371 0.1098 0.0795 0.054
H22 1 -0.2684 0.3353 0.3535 0.056
H23 1 -0.3105 0.5341 0.4182 0.062
H25 1 0.2879 0.6331 0.2755 0.066
H26 1 0.3392 0.4338 0.2162 0.060
H1A 1 -0.3903 0.0215 -0.3464 0.035
H1B 1 -0.5552 -0.0847 -0.3411 0.035
H2A 1 -0.5047 -0.1690 -0.5301 0.041
H2B 1 -0.2573 -0.1401 -0.4573 0.041
H3A 1 -0.7671 0.0685 -0.3656 0.041
H3B 1 -0.8217(4) -0.0387(2) -0.4733(2) 0.041