#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008105.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_2008105
loop_
_publ_author_name
'Ziemer, Burkhard'
'Sauer, Erika'
_publ_section_title
;
m-Azidobenzenesulfonyl chloride
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C6 H4 Cl N3 O2 S'
_chemical_formula_sum            'C6 H4 Cl N3 O2 S'
_chemical_formula_weight         217.63
_chemical_melting_point          310(2)
_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                 92.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0459(14)
_cell_length_b                   9.3399(14)
_cell_length_c                   12.913(3)
_cell_measurement_temperature    180(2)
_cell_volume                     848.8(3)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.703
_refine_ls_R_factor_obs          0.032
_refine_ls_wR_factor_obs         0.086
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008105
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_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
C1 0.0238(7) 0.0261(9) 0.0214(8) -0.0009(6) 0.0006(6) 0.0007(6)
C2 0.0233(7) 0.0204(8) 0.0219(7) 0.0010(6) 0.0011(6) -0.0010(6)
C3 0.0206(7) 0.0248(9) 0.0220(8) -0.0014(6) -0.0012(6) -0.0013(6)
C4 0.0214(7) 0.0318(10) 0.0293(8) 0.0022(6) 0.0030(6) -0.0059(7)
C5 0.0313(8) 0.0235(9) 0.0410(9) 0.0054(7) 0.0002(7) -0.0081(7)
C6 0.0328(8) 0.0195(9) 0.0370(9) -0.0008(6) 0.0005(7) 0.0042(7)
Cl1 0.0293(2) 0.0379(3) 0.0379(3) 0.0004(2) 0.0065(2) -0.0007(2)
N1 0.0348(7) 0.0272(8) 0.0299(7) -0.0007(6) 0.0131(6) -0.0001(6)
N2 0.0350(7) 0.0319(9) 0.0242(7) -0.0035(6) 0.0103(6) 0.0048(6)
N3 0.0621(11) 0.0271(10) 0.0450(10) 0.0021(8) 0.0204(8) 0.0052(7)
O1 0.0559(8) 0.0400(8) 0.0320(7) -0.0145(6) 0.0183(6) -0.0134(6)
O2 0.0527(8) 0.0484(9) 0.0380(7) 0.0033(6) 0.0091(6) 0.0227(6)
S1 0.0350(3) 0.0269(3) 0.0215(2) -0.0028(2) 0.0063(2) 0.00363(15)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 -0.0155(2) 0.0679(2) 0.79274(12) 0.0238(3) Uani d . 1 . C
C2 -0.0742(2) -0.0570(2) 0.83991(12) 0.0219(3) Uani d . 1 . C
H2 -0.030(3) -0.147(2) 0.8211(15) 0.032(5) Uiso d . 1 . H
C3 -0.1973(2) -0.0435(2) 0.92048(12) 0.0225(3) Uani d . 1 . C
C4 -0.2588(2) 0.0908(2) 0.95091(13) 0.0274(4) Uani d . 1 . C
H4 -0.340(3) 0.101(2) 1.0031(16) 0.026(4) Uiso d . 1 . H
C5 -0.1984(2) 0.2130(2) 0.90200(15) 0.0320(4) Uani d . 1 . C
H5 -0.240(3) 0.304(2) 0.9208(15) 0.029(5) Uiso d . 1 . H
C6 -0.0753(2) 0.2030(2) 0.82182(14) 0.0298(4) Uani d . 1 . C
H6 -0.034(3) 0.282(2) 0.7881(16) 0.035(5) Uiso d . 1 . H
Cl1 0.39819(6) 0.06282(5) 0.77347(3) 0.0349(2) Uani d . 1 . Cl
N1 -0.2686(2) -0.1615(2) 0.97633(11) 0.0303(3) Uani d . 1 . N
N2 -0.2145(2) -0.2826(2) 0.95041(11) 0.0301(3) Uani d . 1 . N
N3 -0.1781(3) -0.3982(2) 0.93505(13) 0.0442(4) Uani d . 1 . N
O1 0.1327(2) -0.08629(15) 0.64821(10) 0.0421(4) Uani d . 1 . O
O2 0.1356(2) 0.1783(2) 0.63038(11) 0.0461(4) Uani d . 1 . O
S1 0.14401(6) 0.05318(5) 0.69282(3) 0.0276(2) Uani d . 1 . S
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
C1 C2 . 1.388(2) ?
C1 C6 . 1.388(2) ?
C1 S1 . 1.756(2) ?
C2 C3 . 1.391(2) ?
C2 H2 . 0.93(2) ?
C3 C4 . 1.390(2) ?
C3 N1 . 1.422(2) ?
C4 C5 . 1.381(3) ?
C4 H4 . 0.91(2) ?
C5 C6 . 1.385(3) ?
C5 H5 . 0.94(2) ?
C6 H6 . 0.91(2) ?
Cl1 S1 . 2.0306(8) ?
N1 N2 . 1.245(2) ?
N2 N3 . 1.129(2) ?
O1 S1 . 1.4250(13) ?
O2 S1 . 1.4192(14) ?