#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008496.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_2008496
loop_
_publ_author_name
'Linden, Anthony'
'Bienz, Stefan'
_publ_section_title
;
N,N'-Dibenzenesulfonylputrescine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H20 N2 O4 S2'
_chemical_formula_sum            'C16 H20 N2 O4 S2'
_chemical_formula_weight         368.46
_chemical_melting_point          403.8(4)
_chemical_name_common            N,N'-dibenzenesulfonylputrescine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.705(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.649(2)
_cell_length_b                   5.8777(16)
_cell_length_c                   14.8257(15)
_cell_measurement_temperature    173(2)
_cell_volume                     884.0(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.384
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '403.4-404.1' was changed to
'403.8(4)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2008496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 .82476(4) -.00661(8) .13216(3) .02752(15) Uani d . 1 . . S
O1 .82203(14) -.1007(3) .04256(10) .0399(4) Uani d . 1 . . O
O2 .83649(14) -.1564(2) .21081(10) .0401(4) Uani d . 1 . . O
N1 .68807(14) .1311(3) .11752(11) .0274(3) Uani d . 1 . . N
H1 .677(2) .168(4) .1709(16) .045(7) Uiso d . 1 . . H
C2 .65789(18) .3216(3) .04969(14) .0327(4) Uani d . 1 . . C
H21 .6729 .2741 -.0103 .039 Uiso calc R 1 . . H
H22 .7170 .4514 .0759 .039 Uiso calc R 1 . . H
C3 .51554(18) .3939(3) .03070(13) .0310(4) Uani d . 1 . . C
H31 .4985 .4243 .0916 .037 Uiso calc R 1 . . H
H32 .4567 .2686 -.0014 .037 Uiso calc R 1 . . H
C4 .95358(17) .1950(3) .16515(13) .0281(4) Uani d . 1 . . C
C5 1.01814(19) .2573(4) .10059(14) .0359(5) Uani d . 1 . . C
H5 .9969 .1865 .0402 .043 Uiso calc R 1 . . H
C6 1.1143(2) .4248(4) .12567(16) .0463(6) Uani d . 1 . . C
H6 1.1590 .4697 .0820 .056 Uiso calc R 1 . . H
C7 1.1453(2) .5263(4) .21338(18) .0476(6) Uani d . 1 . . C
H7 1.2114 .6405 .2300 .057 Uiso calc R 1 . . H
C8 1.0806(2) .4629(4) .27746(16) .0436(5) Uani d . 1 . . C
H8 1.1027 .5332 .3380 .052 Uiso calc R 1 . . H
C9 .9841(2) .2978(3) .25369(14) .0356(4) Uani d . 1 . . C
H9 .9390 .2548 .2973 .043 Uiso calc 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 .0315(3) .0258(2) .0290(2) .00194(18) .01481(18) .00210(18)
O1 .0459(8) .0398(8) .0415(8) -.0061(7) .0243(7) -.0120(7)
O2 .0428(8) .0357(8) .0471(9) .0073(6) .0214(7) .0166(7)
N1 .0281(8) .0306(8) .0258(8) .0029(6) .0118(6) .0035(6)
C2 .0307(9) .0344(10) .0321(10) -.0001(8) .0083(8) .0091(8)
C3 .0278(9) .0326(10) .0293(9) -.0021(8) .0039(7) .0041(8)
C4 .0264(8) .0285(9) .0299(9) .0050(7) .0090(7) .0036(8)
C5 .0344(10) .0427(11) .0320(10) -.0013(9) .0121(8) .0054(9)
C6 .0383(12) .0518(13) .0507(13) -.0066(10) .0164(10) .0103(11)
C7 .0346(11) .0358(12) .0666(16) -.0049(9) .0067(10) .0025(11)
C8 .0394(11) .0405(12) .0460(12) .0048(10) .0055(10) -.0109(10)
C9 .0366(10) .0373(10) .0343(10) .0070(9) .0130(8) -.0023(9)
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 . 1.4310(14) ?
S1 O2 . 1.4361(14) ?
S1 N1 . 1.6213(16) yes
S1 C4 . 1.7654(19) yes
N1 C2 . 1.474(2) yes
N1 H1 . .87(2) ?
C2 C3 . 1.516(3) ?
C2 H21 . .9900 ?
C2 H22 . .9900 ?
C3 C3 3_665 1.520(4) ?
C3 H31 . .9900 ?
C3 H32 . .9900 ?
C4 C5 . 1.387(3) ?
C4 C9 . 1.391(3) ?
C5 C6 . 1.387(3) ?
C5 H5 . .9500 ?
C6 C7 . 1.376(3) ?
C6 H6 . .9500 ?
C7 C8 . 1.383(3) ?
C7 H7 . .9500 ?
C8 C9 . 1.379(3) ?
C8 H8 . .9500 ?
C9 H9 . .9500 ?