#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006221.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_2006221
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 781
_journal_page_last 783
_publ_section_title
;
 Polysulfonylamines. LXXXII. Oxalyl Chloride Dimesylamide
;
loop_
_publ_author_name
 'Dalluhn, J\"org'
 'Henschel, Dagmar'
 'Blaschette, Armand'
 'Jones, Peter G.'
_chemical_formula_sum 'C4 H6 Cl N O6 S2'
_chemical_formula_weight 263.67
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_cell_length_a 8.939(2)
_cell_length_b 9.360(2)
_cell_length_c 11.438(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 957.0(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 143(2)
_exptl_crystal_density_diffrn 1.830
_diffrn_ambient_temperature 143(2)
_refine_ls_R_factor_obs  .0201
_refine_ls_wR_factor_obs  .0526
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
 N1  .49951(14)  .41739(14)  .48450(10)  .0189(2) Uani d . 1 . N
 S1  .57952(4)  .39575(4)  .34920(3)  .02059(9) Uani d . 1 . S
 S2  .46036(4)  .58510(4)  .53775(3)  .02149(10) Uani d . 1 . S
 O1  .67687(14)  .51367(14)  .33207(11)  .0303(3) Uani d . 1 . O
 O2  .64085(14)  .25469(13)  .35360(11)  .0278(3) Uani d . 1 . O
 O3  .34708(14)  .5654(2)  .62251(11)  .0352(3) Uani d . 1 . O
 O4  .4298(2)  .66835(13)  .43634(11)  .0330(3) Uani d . 1 . O
 C1  .4283(2)  .4036(2)  .25294(13)  .0295(3) Uani d . 1 . C
 H1A  .3549  .3303  .2741  .035 Uiso calc R 1 . H
 H1B  .4635  .3868  .1730  .035 Uiso calc R 1 . H
 H1C  .3816  .4981  .2577  .035 Uiso calc R 1 . H
 C2  .6279(2)  .6369(2)  .6040(2)  .0278(3) Uani d . 1 . C
 H2A  .7057  .6474  .5442  .033 Uiso calc R 1 . H
 H2B  .6585  .5640  .6607  .033 Uiso calc R 1 . H
 H2C  .6135  .7283  .6443  .033 Uiso calc R 1 . H
 C3  .5005(2)  .3029(2)  .56440(14)  .0222(3) Uani d . 1 . C
 C4  .4578(2)  .1568(2)  .51329(14)  .0244(3) Uani d . 1 . C
 O5  .5185(2)  .31683(14)  .66708(10)  .0346(3) Uani d . 1 . O
 O6  .35879(15)  .13859(14)  .44719(12)  .0339(3) Uani d . 1 . O
 Cl  .55941(7)  .01965(5)  .57711(5)  .04449(14) Uani d . 1 . Cl
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
 N1  .0217(6)  .0197(6)  .0153(5)  .0006(5)  .0025(4)  -.0002(5)
 S1  .0200(2)  .0265(2)  .0153(2)  .00188(14)  .00170(13)  -.00006(14)
 S2  .0201(2)  .0226(2)  .0217(2)  .00346(14)  .00083(13)  -.00233(14)
 O1  .0291(6)  .0357(6)  .0262(6)  -.0050(5)  .0069(5)  .0029(5)
 O2  .0286(6)  .0306(6)  .0241(6)  .0079(5)  .0010(5)  -.0035(5)
 O3  .0278(6)  .0418(7)  .0360(7)  .0008(6)  .0112(5)  -.0112(6)
 O4  .0393(7)  .0287(6)  .0309(6)  .0103(5)  -.0059(6)  .0024(5)
 C1  .0300(8)  .0390(9)  .0196(7)  .0047(8)  -.0081(6)  -.0010(7)
 C2  .0282(8)  .0238(8)  .0314(8)  -.0021(7)  -.0042(7)  -.0032(7)
 C3  .0236(7)  .0231(7)  .0200(7)  -.0021(6)  .0011(6)  .0018(6)
 C4  .0287(8)  .0226(7)  .0220(7)  -.0031(7)  .0061(6)  .0014(5)
 O5  .0531(8)  .0324(6)  .0182(5)  -.0076(6)  -.0025(5)  .0023(5)
 O6  .0345(6)  .0348(7)  .0325(7)  -.0104(6)  -.0020(6)  -.0042(5)
 Cl  .0594(3)  .0258(2)  .0483(3)  .0062(2)  -.0068(2)  .0062(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
 N1 C3 . 1.408(2) y
 N1 S1 . 1.7168(12) y
 N1 S2 . 1.7198(14) y
 S1 O1 . 1.4191(13) y
 S1 O2 . 1.4305(12) y
 S1 C1 . 1.745(2) y
 S2 O3 . 1.4140(13) y
 S2 O4 . 1.4237(13) y
 S2 C2 . 1.747(2) y
 C3 O5 . 1.192(2) y
 C3 C4 . 1.535(2) y
 C4 O6 . 1.177(2) y
 C4 Cl . 1.734(2) y
_cod_database_code 2006221