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#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$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
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
m-Azidobenzenesulfonyl chloride
;
loop_
_publ_author_name
  'Ziemer, Burkhard'
  'Sauer, Erika'
_chemical_formula_sum  'C6 H4 Cl N3 O2 S'
_chemical_formula_iupac  'C6 H4 Cl N3 O2 S'
_chemical_formula_weight  217.63
_chemical_melting_point  310(2)
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  7.0459(14)
_cell_length_b  9.3399(14)
_cell_length_c  12.913(3)
_cell_angle_alpha  90.00
_cell_angle_beta  92.72(2)
_cell_angle_gamma  90.00
_cell_volume  848.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.703
_diffrn_ambient_temperature  180(2)
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.086
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_
_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_
_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) ?