#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202160.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_2202160
loop_
_publ_author_name
'Jian-Rong Li'
'Yan Zheng'
'Ya-Bo Xie'
'Ru-Qiang Zou'
'Ruo-Hua Zhang'
'Xian-He Bu'
_publ_section_title
;
1,5-Bis(ethylsulfonyl)pentane
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o70
_journal_page_last               o71
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H20 O4 S2'
_chemical_formula_moiety         'C9 H20 O4 S2'
_chemical_formula_sum            'C9 H20 O4 S2'
_chemical_formula_weight         256.37
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.463(6)
_cell_angle_beta                 96.731(6)
_cell_angle_gamma                91.288(6)
_cell_formula_units_Z            2
_cell_length_a                   5.545(2)
_cell_length_b                   8.187(3)
_cell_length_c                   13.867(5)
_cell_measurement_temperature    293(2)
_cell_volume                     620.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.371
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.06241(11) 0.20340(8) -0.20886(4) 0.0307(2) Uani d . 1 . . S
S2 0.83285(11) 0.31040(8) 0.29007(4) 0.0312(2) Uani d . 1 . . S
O1 -0.1714(4) 0.0582(3) -0.18103(16) 0.0526(6) Uani d . 1 . . O
O2 -0.1698(4) 0.3590(2) -0.18320(15) 0.0474(5) Uani d . 1 . . O
O3 0.7289(4) 0.1653(3) 0.32199(15) 0.0496(5) Uani d . 1 . . O
O4 0.7359(4) 0.4639(3) 0.32120(17) 0.0591(6) Uani d . 1 . . O
C1 -0.3016(6) 0.1620(5) -0.3927(2) 0.0614(10) Uani d . 1 . . C
H1A -0.2931 0.1474 -0.4618 0.087(13) Uiso d R 1 . . H
H1B -0.3869 0.2599 -0.3760 0.082(13) Uiso d R 1 . . H
H1C -0.3862 0.0688 -0.3745 0.089(14) Uiso d R 1 . . H
C2 -0.0473(5) 0.1767(4) -0.33692(19) 0.0404(7) Uani d . 1 . . C
H2A 0.0387 0.2692 -0.3553 0.045(8) Uiso d R 1 . . H
H2B 0.0394 0.0795 -0.3538 0.043(8) Uiso d R 1 . . H
C3 0.2477(4) 0.2175(3) -0.15707(18) 0.0326(6) Uani d . 1 . . C
H3A 0.3278 0.1195 -0.1782 0.047(8) Uiso d R 1 . . H
H3B 0.3282 0.3095 -0.1783 0.040(8) Uiso d R 1 . . H
C4 0.2643(5) 0.2395(4) -0.04584(19) 0.0372(6) Uani d . 1 . . C
H4A 0.1848 0.3378 -0.0248 0.050(9) Uiso d R 1 . . H
H4B 0.1825 0.1478 -0.0248 0.058(10) Uiso d R 1 . . H
C5 0.5270(5) 0.2516(3) 0.00284(19) 0.0352(6) Uani d . 1 . . C
H5A 0.6063 0.1533 -0.0183 0.047(8) Uiso d R 1 . . H
H5B 0.6087 0.3432 -0.0183 0.041(8) Uiso d R 1 . . H
C6 0.5442(5) 0.2742(3) 0.11372(18) 0.0336(6) Uani d . 1 . . C
H6A 0.4657 0.3728 0.1350 0.038(8) Uiso d R 1 . . H
H6B 0.4622 0.1827 0.1350 0.054(9) Uiso d R 1 . . H
C7 0.8087(5) 0.2847(3) 0.15993(18) 0.0326(6) Uani d . 1 . . C
H7A 0.8902 0.3755 0.1378 0.042(8) Uiso d R 1 . . H
H7B 0.8863 0.1858 0.1385 0.061(10) Uiso d R 1 . . H
C8 1.1538(5) 0.3176(4) 0.32330(19) 0.0357(6) Uani d . 1 . . C
H8A 1.2197 0.2185 0.2951 0.040(8) Uiso d R 1 . . H
H8B 1.2241 0.4084 0.2969 0.037(7) Uiso d R 1 . . H
C9 1.2192(6) 0.3349(5) 0.4329(2) 0.0596(10) Uani d . 1 . . C
H9A 1.3927 0.3384 0.4479 0.093(13) Uiso d R 1 . . H
H9B 1.1515 0.2432 0.4594 0.094(15) Uiso d R 1 . . H
H9C 1.1560 0.4349 0.4612 0.094(14) Uiso d R 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 0.0277(4) 0.0340(4) 0.0297(4) 0.0012(3) -0.0008(3) 0.0053(3)
S2 0.0260(3) 0.0397(4) 0.0276(4) 0.0032(3) 0.0011(3) 0.0039(3)
O1 0.0484(12) 0.0525(13) 0.0572(14) -0.0038(10) 0.0067(10) 0.0086(10)
O2 0.0433(11) 0.0474(12) 0.0525(13) 0.0109(9) 0.0070(10) 0.0074(9)
O3 0.0433(12) 0.0587(13) 0.0489(12) -0.0018(10) 0.0057(10) 0.0156(10)
O4 0.0515(13) 0.0635(15) 0.0595(14) 0.0101(11) 0.0055(11) -0.0050(11)
C1 0.057(2) 0.080(3) 0.0421(19) -0.001(2) -0.0182(16) 0.0064(17)
C2 0.0436(16) 0.0461(17) 0.0305(14) 0.0022(13) 0.0001(12) 0.0045(12)
C3 0.0269(13) 0.0410(15) 0.0294(14) 0.0023(11) -0.0002(10) 0.0050(11)
C4 0.0311(14) 0.0507(17) 0.0289(14) 0.0018(13) 0.0007(11) 0.0040(12)
C5 0.0309(14) 0.0449(16) 0.0293(14) 0.0019(12) 0.0015(11) 0.0039(11)
C6 0.0305(14) 0.0429(16) 0.0266(13) 0.0009(12) 0.0005(11) 0.0031(11)
C7 0.0304(13) 0.0399(15) 0.0264(13) 0.0006(11) 0.0000(11) 0.0021(11)
C8 0.0263(13) 0.0480(17) 0.0321(14) 0.0036(12) 0.0022(11) 0.0021(12)
C9 0.0401(18) 0.101(3) 0.0334(17) 0.0104(19) -0.0056(14) -0.0001(18)
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 . 1.433(2) yes
S1 O2 . 1.444(2) yes
S1 C2 . 1.777(3) yes
S1 C3 . 1.780(3) yes
S2 O4 . 1.420(2) yes
S2 O3 . 1.445(2) yes
S2 C7 . 1.782(3) yes
S2 C8 . 1.783(3) yes
C1 C2 . 1.522(4) ?
C1 H1A . 0.9595 ?
C1 H1B . 0.9593 ?
C1 H1C . 0.9593 ?
C2 H2A . 0.9593 ?
C2 H2B . 0.9596 ?
C3 C4 . 1.524(3) ?
C3 H3A . 0.9594 ?
C3 H3B . 0.9593 ?
C4 C5 . 1.528(4) ?
C4 H4A . 0.9595 ?
C4 H4B . 0.9595 ?
C5 C6 . 1.519(4) ?
C5 H5A . 0.9589 ?
C5 H5B . 0.9591 ?
C6 C7 . 1.527(3) ?
C6 H6A . 0.9593 ?
C6 H6B . 0.9597 ?
C7 H7A . 0.9594 ?
C7 H7B . 0.9594 ?
C8 C9 . 1.511(4) ?
C8 H8A . 0.9594 ?
C8 H8B . 0.9595 ?
C9 H9A . 0.9589 ?
C9 H9B . 0.9597 ?
C9 H9C . 0.9589 ?