#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202468.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_2202468
loop_
_publ_author_name
'Nagarajan Vembu'
'Maruthai Nallu'
'Elinor C. Spencer'
'Judith A. K. Howard'
_publ_section_title
;
3-Nitrobenzenesulfonyl chloride: molecular aggregation through
C---H...O interactions
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1036
_journal_page_last               o1038
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H4 Cl N O4 S'
_chemical_formula_moiety         'C6 H4 Cl N O4 S'
_chemical_formula_sum            'C6 H4 Cl N O4 S'
_chemical_formula_weight         221.61
_chemical_melting_point          334.0(10)
_chemical_name_common            'm-nitrobenzenesulfonyl chloride'
_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                 107.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8868(4)
_cell_length_b                   9.4298(4)
_cell_length_c                   11.8789(5)
_cell_measurement_temperature    120(2)
_cell_volume                     843.40(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.745
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '333-335 K' was changed to
'334.0(10)' - 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               2202468
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
Cl1 0.32306(8) 0.43025(6) 0.53772(6) 0.03728(19) Uani d . 1 . . Cl
S1 0.10523(7) 0.30523(5) 0.49511(4) 0.02122(16) Uani d . 1 . . S
O1 0.3023(3) -0.28186(18) 0.32733(16) 0.0359(4) Uani d . 1 . . O
O2 0.1028(3) -0.13592(19) 0.22689(15) 0.0386(4) Uani d . 1 . . O
O3 0.0254(2) 0.32696(18) 0.58608(16) 0.0316(4) Uani d . 1 . . O
O4 0.0094(3) 0.3315(2) 0.37543(16) 0.0410(5) Uani d . 1 . . O
N1 0.2148(3) -0.17316(19) 0.31766(16) 0.0248(4) Uani d . 1 . . N
C1 0.2439(3) -0.0821(2) 0.42233(18) 0.0203(4) Uani d . 1 . . C
C2 0.3410(3) -0.1353(2) 0.5311(2) 0.0244(4) Uani d . 1 . . C
C3 0.3635(3) -0.0513(2) 0.6308(2) 0.0271(5) Uani d . 1 . . C
C4 0.2911(3) 0.0838(2) 0.61985(19) 0.0247(5) Uani d . 1 . . C
C5 0.1983(3) 0.1340(2) 0.50833(18) 0.0190(4) Uani d . 1 . . C
C6 0.1716(3) 0.0529(2) 0.40713(18) 0.0194(4) Uani d . 1 . . C
H2 0.386(4) -0.224(3) 0.540(2) 0.026(6) Uiso d . 1 . . H
H3 0.429(4) -0.082(3) 0.706(3) 0.040(8) Uiso d . 1 . . H
H4 0.303(3) 0.139(3) 0.685(2) 0.025(6) Uiso d . 1 . . H
H6 0.108(4) 0.086(3) 0.330(2) 0.026(6) Uiso d . 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
Cl1 0.0286(3) 0.0218(3) 0.0638(4) -0.0036(2) 0.0174(3) -0.0001(3)
S1 0.0207(3) 0.0197(3) 0.0215(3) 0.00173(19) 0.0036(2) -0.00229(18)
O1 0.0443(10) 0.0287(9) 0.0386(10) 0.0089(8) 0.0183(8) -0.0060(7)
O2 0.0581(12) 0.0280(9) 0.0229(8) 0.0007(8) 0.0015(8) -0.0050(7)
O3 0.0325(9) 0.0284(9) 0.0398(10) -0.0031(7) 0.0194(8) -0.0083(7)
O4 0.0527(12) 0.0318(9) 0.0266(9) 0.0173(8) -0.0064(8) -0.0034(7)
N1 0.0318(10) 0.0220(9) 0.0230(9) -0.0032(7) 0.0117(8) -0.0015(7)
C1 0.0210(10) 0.0192(10) 0.0216(10) -0.0028(8) 0.0077(8) -0.0022(8)
C2 0.0245(10) 0.0192(11) 0.0286(11) 0.0008(8) 0.0067(9) 0.0028(8)
C3 0.0310(12) 0.0247(11) 0.0210(10) 0.0008(9) 0.0010(9) 0.0034(8)
C4 0.0279(11) 0.0249(11) 0.0186(10) -0.0009(8) 0.0027(8) -0.0015(8)
C5 0.0189(9) 0.0172(10) 0.0200(9) 0.0004(7) 0.0043(7) 0.0008(7)
C6 0.0189(10) 0.0211(10) 0.0174(9) -0.0015(8) 0.0044(8) 0.0016(7)
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 O3 . 1.4182(17) y
S1 O4 . 1.4193(18) y
S1 C5 . 1.761(2) y
S1 Cl1 . 2.0198(8) y
O1 N1 . 1.222(3) y
N1 O2 . 1.224(3) y
N1 C1 . 1.472(3) y
C5 C6 . 1.387(3) y
C5 C4 . 1.392(3) y
C1 C6 . 1.384(3) y
C1 C2 . 1.385(3) y
C6 H6 . 0.95(3) ?
C3 C4 . 1.386(3) y
C3 C2 . 1.391(3) y
C3 H3 . 0.93(3) ?
C4 H4 . 0.91(3) ?
C2 H2 . 0.90(3) ?