data_2006952
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
4-Azidobenzenesulfonyl Chloride
;
loop_
_publ_author_name
  'Ziemer, Burkhard'
  'Sauer, Erika'
_chemical_formula_moiety  'C6 H4 Cl N3 O2 S'
_chemical_formula_sum  'C6 H4 Cl N3 O2 S'
_chemical_formula_weight  217.63
_chemical_melting_point  333.0(10)
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  8.1249(15)
_cell_length_b  10.900(2)
_cell_length_c  10.132(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.57(2)
_cell_angle_gamma  90.00
_cell_volume  855.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.690
_diffrn_ambient_temperature  180(2)
_refine_ls_R_factor_obs  .0319
_refine_ls_wR_factor_obs  .0918
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  .1586(2)  .1554(2)  -.0185(2)  .0246(4) Uani d . 1 . C
  C2  .1897(3)  .1278(2)  -.1432(2)  .0283(4) Uani d . 1 . C
  H2  .164(4)  .185(2)  -.215(3)  .051(7) Uiso d . 1 . H
  C3  .2634(3)  .0160(2)  -.1557(2)  .0288(4) Uani d . 1 . C
  H3  .289(3)  -.003(2)  -.238(2)  .036(5) Uiso d . 1 . H
  C4  .3041(2)  -.0662(2)  -.0455(2)  .0242(4) Uani d . 1 . C
  C5  .2731(2)  -.0365(2)  .0783(2)  .0251(4) Uani d . 1 . C
  H5  .296(3)  -.089(2)  .142(3)  .038(6) Uiso d . 1 . H
  C6  .1991(3)  .0749(2)  .0918(2)  .0256(4) Uani d . 1 . C
  H6  .172(3)  .0958(18)  .173(2)  .030(5) Uiso d . 1 . H
  Cl  .27396(8)  .40907(4)  .06774(6)  .0462(2) Uani d . 1 . Cl
  N41  .3815(2)  -.17792(14)  -.0672(2)  .0298(4) Uani d . 1 . N
  N42  .4161(2)  -.25245(15)  .0307(2)  .0301(4) Uani d . 1 . N
  N43  .4566(3)  -.3279(2)  .1101(2)  .0435(5) Uani d . 1 . N
  O1  -.0271(3)  .3436(2)  -.1352(2)  .0655(6) Uani d . 1 . O
  O2  -.0117(2)  .29354(12)  .1059(2)  .0428(4) Uani d . 1 . O
  S1  .06459(7)  .29709(4)  -.00289(5)  .0309(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  .0232(10)  .0241(9)  .0229(8)  -.0011(7)  .0017(7)  -.0042(7)
  C2  .0327(11)  .0311(9)  .0181(8)  -.0032(8)  .0029(7)  .0004(8)
  C3  .0360(12)  .0334(10)  .0163(8)  -.0048(8)  .0070(8)  -.0051(8)
  C4  .0232(10)  .0233(8)  .0253(9)  -.0054(7)  .0061(7)  -.0061(7)
  C5  .0294(11)  .0251(9)  .0196(8)  -.0020(7)  .0058(8)  .0012(7)
  C6  .0269(10)  .0294(9)  .0197(9)  -.0019(7)  .0061(7)  -.0036(7)
  Cl  .0530(4)  .0288(3)  .0671(4)  -.0090(2)  .0335(3)  -.0133(2)
  N41  .0366(10)  .0264(8)  .0282(8)  .0002(7)  .0124(7)  -.0034(7)
  N42  .0318(9)  .0252(8)  .0374(9)  -.0023(7)  .0169(7)  -.0067(8)
  N43  .0561(13)  .0303(9)  .0506(11)  .0061(9)  .0261(10)  .0062(9)
  O1  .0787(15)  .0642(11)  .0363(9)  .0428(11)  -.0088(9)  .0027(8)
  O2  .0396(9)  .0381(8)  .0584(10)  .0031(6)  .0264(8)  -.0046(7)
  S1  .0295(3)  .0305(3)  .0293(3)  .0082(2)  .0037(2)  -.0003(2)
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 C6 . 1.381(3) ?
  C1 C2 . 1.394(2) ?
  C1 S1 . 1.752(2) ?
  C2 C3 . 1.380(3) ?
  C2 H2 .  .94(3) ?
  C3 C4 . 1.391(3) ?
  C3 H3 .  .94(2) ?
  C4 C5 . 1.390(2) ?
  C4 N41 . 1.418(2) ?
  C5 C6 . 1.380(3) ?
  C5 H5 .  .84(2) ?
  C6 H6 .  .94(2) ?
  Cl S1 . 2.0398(8) ?
  N41 N42 . 1.247(2) ?
  N42 N43 . 1.128(2) ?
  O1 S1 . 1.416(2) ?
  O2 S1 . 1.419(2) ?