#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005674.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_2005674
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2929
_journal_page_last 	2932
_publ_section_title
;
2,4-Dinitrophenyl Phenyl Sulfone
;
_chemical_formula_sum 	'C12 H8 N2 O6 S'
_chemical_formula_weight 	308.26
_symmetry_cell_setting 	Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
_cell_length_a 	10.661(2)
_cell_length_b 	5.478(2)
_cell_length_c 	11.383(3)
_cell_angle_alpha 	90.00
_cell_angle_beta 	104.57(2)
_cell_angle_gamma 	90.00
_cell_volume 	643.4(3)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.591
_cell_measurement_temperature 	293(2)
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 0.13520(9) 0.0710(2) 0.71019(9) 0.0442(3)
 O1 1 0.0757(3) -0.0129(7) 0.5898(3) 0.0598(9)
 O2 1 0.2075(3) -0.0980(6) 0.7966(3) 0.0617(8)
 O11 1 0.4890(3) 0.1959(9) 0.9379(3) 0.0835(12)
 O12 1 0.3006(3) 0.2963(8) 0.9599(2) 0.0658(10)
 O21 1 0.4378(3) 1.0088(7) 0.5376(3) 0.0802(12)
 O22 1 0.5910(4) 0.8977(9) 0.6915(4) 0.0863(12)
 N1 1 0.3811(3) 0.2827(7) 0.9023(3) 0.0491(9)
 N2 1 0.4841(4) 0.8756(8) 0.6236(4) 0.0594(10)
 C1 1 0.2411(3) 0.3128(8) 0.6914(3) 0.0405(9)
 C2 1 0.3495(3) 0.3859(8) 0.7803(3) 0.0398(9)
 C3 1 0.4321(3) 0.5644(9) 0.7584(3) 0.0446(9)
 C4 1 0.4018(4) 0.6718(9) 0.6458(4) 0.0449(10)
 C5 1 0.2970(4) 0.6018(11) 0.5550(3) 0.0534(12)
 C6 1 0.2178(4) 0.4194(9) 0.5781(3) 0.0468(11)
 C7 1 0.0141(4) 0.2058(9) 0.7672(3) 0.0449(10)
 C8 1 -0.0218(5) 0.0948(12) 0.8607(4) 0.0723(14)
 C9 1 -0.1275(6) 0.1816(17) 0.8974(6) 0.098(2)
 C10 1 -0.1927(5) 0.3815(17) 0.8421(6) 0.096(2)
 C11 1 -0.1561(5) 0.4936(15) 0.7500(5) 0.088(2)
 C12 1 -0.0524(4) 0.4073(11) 0.7112(4) 0.0642(13)
 H3 1 0.5055(3) 0.6099(9) 0.8177(3) 0.045(6)
 H5 1 0.2795(4) 0.6774(11) 0.4794(3) 0.045(6)
 H6 1 0.1481(4) 0.3672(9) 0.5166(3) 0.045(6)
 H8 1 0.0250(5) -0.0391(12) 0.8991(4) 0.071(11)
 H9 1 -0.1539(6) 0.1044(17) 0.9599(6) 0.095(11)
 H10 1 -0.2635(5) 0.4417(17) 0.8672(6) 0.095(11)
 H11 1 -0.2011(5) 0.6306(15) 0.7132(5) 0.095(11)
 H12 1 -0.0276(4) 0.4831(11) 0.6475(4) 0.071(11)