#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006488.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_2006488
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1305
_journal_page_last   1307
_publ_section_title
;
 Polysulfonylamines, LXXXV. N-Chlorodimesylamine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Moers, Oliver'
  'Blaschette, Armand'
  'Jones^*^, Peter G.'
_chemical_formula_sum   'C2 H6 Cl N O4 S2'
_chemical_formula_weight   207.65
_symmetry_cell_setting   monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
  '-x+1/2, y+1/2, -z+1/2'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a   7.8306(8)
_cell_length_b   10.0242(8)
_cell_length_c   9.5404(12)
_cell_angle_alpha   90.00
_cell_angle_beta   92.282(10)
_cell_angle_gamma   90.00
_cell_volume   748.28(14)
_cell_formula_units_Z   4
_cell_measurement_temperature   173(2)
_exptl_crystal_density_diffrn   1.843
_diffrn_ambient_temperature   173(2)
_refine_ls_R_factor_obs  .0207
_refine_ls_wR_factor_obs  .0549
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
  S1  .39553(4)  .70717(3)  .21993(3)  .01784(10) Uani d . 1 . S
  S2  .61668(4)  .46789(3)  .25547(3)  .01741(10) Uani d . 1 . S
  Cl  .69353(4)  .66711(3)  .05166(3)  .02146(11) Uani d . 1 . Cl
  N  .54365(14)  .59784(12)  .15566(12)  .0178(2) Uani d . 1 . N
  O1  .41752(14)  .71189(12)  .36907(11)  .0277(2) Uani d . 1 . O
  O2  .41334(13)  .82631(10)  .14037(12)  .0262(2) Uani d . 1 . O
  O3  .71057(14)  .38556(11)  .16418(11)  .0282(2) Uani d . 1 . O
  O4  .46579(13)  .41731(10)  .31566(11)  .0252(2) Uani d . 1 . O
  C1  .20325(17)  .62614(16)  .17304(17)  .0253(3) Uani d . 1 . C
  H1A  .1069  .6799  .2034  .030 Uiso calc R 1 . H
  H1B  .2009  .5385  .2185  .030 Uiso calc R 1 . H
  H1C  .1944  .6147  .0710  .030 Uiso calc R 1 . H
  C2  .75356(19)  .53710(15)  .38553(15)  .0240(3) Uani d . 1 . C
  H2A  .8127  .4654  .4377  .029 Uiso calc R 1 . H
  H2B  .6868  .5903  .4499  .029 Uiso calc R 1 . H
  H2C  .8378  .5944  .3417  .029 Uiso calc R 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
  S1  .01807(17)  .01588(17)  .01983(18)  .00284(12)  .00412(12)  -.00016(12)
  S2  .02053(17)  .01448(17)  .01729(16)  .00187(11)  .00160(12)  .00024(11)
  Cl  .02364(17)  .02114(18)  .02026(17)  -.00178(12)  .00912(12)  .00069(12)
  N  .0180(5)  .0175(5)  .0184(5)  .0031(4)  .0072(4)  .0038(4)
  O1  .0304(5)  .0323(6)  .0208(5)  .0081(5)  .0049(4)  -.0049(4)
  O2  .0244(5)  .0180(5)  .0363(6)  .0032(4)  .0034(4)  .0055(4)
  O3  .0354(6)  .0240(5)  .0254(5)  .0125(4)  .0023(4)  -.0042(4)
  O4  .0276(5)  .0215(5)  .0268(5)  -.0052(4)  .0029(4)  .0058(4)
  C1  .0176(6)  .0242(7)  .0345(8)  .0001(5)  .0039(5)  -.0005(6)
  C2  .0237(7)  .0249(7)  .0231(7)  .0005(6)  -.0038(5)  -.0021(5)
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 O2 . 1.4249(11) y
  S1 O1 . 1.4272(11) y
  S1 N . 1.7260(11) y
  S1 C1 . 1.7531(15) y
  S2 O3 . 1.4251(11) y
  S2 O4 . 1.4272(10) y
  S2 N . 1.6992(12) y
  S2 C2 . 1.7505(15) y
  Cl N . 1.7138(11) y
_cod_database_code 2006488