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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005694.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_2005694
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2783
_journal_page_last 	2785
_publ_section_title 	
;
trans-4-tert-Butylcyclohexyl  2,4-Dinitrobenzenesulfenate
;
_chemical_formula_sum 	'C16 H22 N2 O5 S'
_chemical_formula_weight 	354.43
_symmetry_cell_setting 	orthorhombic
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'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	13.841(2)
_cell_length_b 	9.308(3)
_cell_length_c 	26.308(6)
_cell_angle_alpha 	90.00(2)
_cell_angle_beta 	90.00(2)
_cell_angle_gamma 	90.00(2)
_cell_volume 	3389.3(14)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.389
_cell_measurement_temperature 	200.0(1)
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
 S 1 0.67112(3) 0.22421(5) 0.46062(2) 0.02286(13)
 C1 1 0.78243(13) 0.2040(2) 0.38024(7) 0.0203(4)
 H1 1 0.7972(16) 0.3080(25) 0.3875(8) 0.025(6)
 C2 1 0.70351(14) 0.1938(2) 0.34053(7) 0.0238(4)
 H2A 1 0.6470(17) 0.2432(25) 0.3518(9) 0.026(6)
 H2B 1 0.6837(18) 0.0924(31) 0.3371(10) 0.042(7)
 C3 1 0.73782(14) 0.2546(2) 0.28956(7) 0.0238(4)
 H3A 1 0.6851(16) 0.2409(25) 0.2659(9) 0.028(6)
 H3B 1 0.7508(19) 0.3595(29) 0.2938(9) 0.041(7)
 C4 1 0.83045(13) 0.1817(2) 0.27071(7) 0.0200(4)
 H4 1 0.8169(15) 0.0748(25) 0.2671(8) 0.023(5)
 C5 1 0.90765(14) 0.1930(2) 0.31245(7) 0.0244(4)
 H5A 1 0.9680(17) 0.1433(26) 0.3021(9) 0.032(6)
 H5B 1 0.9233(17) 0.2933(29) 0.3167(9) 0.037(7)
 C6 1 0.87353(14) 0.1292(2) 0.36293(7) 0.0245(4)
 H6A 1 0.8556(15) 0.0255(24) 0.3594(8) 0.021(5)
 H6B 1 0.9219(17) 0.1375(24) 0.3880(8) 0.028(6)
 C7 1 0.86496(14) 0.2350(2) 0.21762(7) 0.0234(4)
 C8 1 0.7824(2) 0.2277(3) 0.17926(8) 0.0340(5)
 H8A 1 0.7520(21) 0.1334(32) 0.1776(10) 0.047(8)
 H8B 1 0.8075(17) 0.2422(26) 0.1445(10) 0.033(6)
 H8C 1 0.7308(20) 0.2980(31) 0.1866(10) 0.047(8)
 C9 1 0.9457(2) 0.1367(3) 0.19795(9) 0.0348(5)
 H9A 1 1.0018(20) 0.1418(28) 0.2211(10) 0.044(7)
 H9B 1 0.9674(19) 0.1683(29) 0.1628(10) 0.044(7)
 H9C 1 0.9187(20) 0.0354(33) 0.1981(10) 0.054(8)
 C10 1 0.9039(2) 0.3884(3) 0.21931(9) 0.0395(6)
 H10A 1 0.9197(19) 0.4209(29) 0.1845(10) 0.046(7)
 H10B 1 0.9695(21) 0.3959(32) 0.2376(11) 0.060(9)
 H10C 1 0.8552(19) 0.4551(30) 0.2330(10) 0.045(7)
 C11 1 0.74761(14) 0.3220(2) 0.50090(7) 0.0202(4)
 C12 1 0.71377(12) 0.4206(2) 0.53706(7) 0.0202(4)
 C13 1 0.77436(13) 0.5026(2) 0.56700(7) 0.0210(4)
 H13 1 0.7508(18) 0.5649(27) 0.5895(9) 0.036(7)
 C14 1 0.87233(13) 0.4826(2) 0.56178(7) 0.0208(4)
 C15 1 0.90991(13) 0.3807(2) 0.52855(7) 0.0218(4)
 H15 1 0.9793(17) 0.3702(24) 0.5263(8) 0.030(6)
 C16 1 0.84851(13) 0.3024(2) 0.49838(7) 0.0218(4)
 H16 1 0.8756(17) 0.2305(25) 0.4758(9) 0.028(6)
 O1 1 0.75136(10) 0.13367(14) 0.42765(5) 0.0236(3)
 O2 1 0.55753(10) 0.3613(2) 0.51759(5) 0.0302(3)
 O3 1 0.58036(10) 0.5268(2) 0.57456(6) 0.0326(4)
 O4 1 0.90401(11) 0.6749(2) 0.61467(6) 0.0337(4)
 O5 1 1.02474(10) 0.5430(2) 0.59027(5) 0.0314(3)
 N1 1 0.61039(11) 0.4390(2) 0.54384(6) 0.0239(3)
 N2 1 0.93842(11) 0.5732(2) 0.59103(6) 0.0244(3)