#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008125.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_2008125
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  232
_journal_page_last  234
_publ_section_title
;
Two new compounds by reaction of taurolidine with methylene glycol
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Kennedy, Alan R.'
  'Skellern, Graham G.'
  'Pfirrmann, Rolf W.'
  'Smail, Gordon A.'
  'Shankland, Norman'
  'Florence, Alastair J.'
_chemical_formula_moiety  'C5 H10 N2 O3 S'
_chemical_formula_sum  'C5 H10 N2 O3 S'
_chemical_formula_weight  178.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  9.088(2)
_cell_length_b  8.108(2)
_cell_length_c  10.505(2)
_cell_angle_alpha  90
_cell_angle_beta  102.140(10)
_cell_angle_gamma  90
_cell_volume  756.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.564
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.051
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_calc_attached_atom
  S1 0.69213(8) -0.21089(8) 0.24027(6) 0.0413 Uani ? ?
  O1 0.5832(2) -0.2447(3) 0.1237(2) 0.0606 Uani ? ?
  O2 0.7708(3) -0.3458(2) 0.3114(2) 0.0649 Uani ? ?
  O3 0.6880(2) 0.1665(2) 0.1739(2) 0.0515 Uani ? ?
  N1 0.8222(2) -0.0896(3) 0.2011(2) 0.0407 Uani ? ?
  N2 0.8397(2) 0.0956(3) 0.3840(2) 0.0408 Uani ? ?
  C1 0.7649(4) 0.0474(4) 0.1139(3) 0.0508 Uani ? ?
  C2 0.7804(4) 0.2242(3) 0.2936(3) 0.0503 Uani ? ?
  C3 0.7286(3) 0.0092(4) 0.4410(2) 0.0419 Uani ? ?
  C4 0.6092(3) -0.0896(3) 0.3460(2) 0.0390 Uani ? ?
  C5 0.9214(3) -0.0198(4) 0.3199(3) 0.0454 Uani ? ?
  H1 0.699(3) 0.007(3) 0.046(3) 0.047(8) Uiso ? ?
  H2 0.855(3) 0.092(4) 0.090(3) 0.063(9) Uiso ? ?
  H3 0.864(4) 0.284(4) 0.275(3) 0.065(9) Uiso ? ?
  H4 0.719(4) 0.298(4) 0.335(3) 0.066(9) Uiso ? ?
  H5 0.678(3) 0.088(4) 0.483(3) 0.073(10) Uiso ? ?
  H6 0.779(3) -0.059(4) 0.504(3) 0.058(9) Uiso ? ?
  H7 0.544(3) -0.019(3) 0.293(2) 0.044(7) Uiso ? ?
  H8 0.562(3) -0.170(4) 0.391(3) 0.062(9) Uiso ? ?
  H9 1.002(3) 0.041(3) 0.290(3) 0.057(8) Uiso ? ?
  H10 0.954(3) -0.107(4) 0.375(3) 0.049(8) Uiso ? ?
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 0.0496(4) 0.0332(3) 0.0430(3) -0.0042(3) 0.0139(3) -0.0066(3)
  O1 0.0660(10)
  0.0680(10)
  0.0490(10)
  -0.0220(10)
  0.0130(10)
  -0.0249(10)
  O2 0.0840(10)
  0.0344(10) 0.0810(10)
  0.0110(10)
  0.0280(10)
  0.0072(10)
  O3 0.0620(10)
  0.0424(10) 0.0480(10)
  0.0066(9) 0.0050(9) 0.0090(8)
  N1 0.0410(10)
  0.0420(10)
  0.0420(10)
  0.0009(9) 0.0134(9) -0.0017(9)
  N2 0.0370(10)
  0.0420(10)
  0.0410(10)
  -0.0063(10) 0.0037(9) -0.0040(9)
  C1 0.058(2) 0.056(2) 0.0390(10)
  -0.0070(10)
  0.0120(10)
  0.0060(10)
  C2 0.056(2) 0.0350(10)
  0.060(2) -0.0070(10)
  0.0120(10)
  0.0000(10)
  C3 0.0450(10)
  0.0450(10)
  0.0340(10)
  -0.0060(10)
  0.0060(10)
  -0.0050(10)
  C4 0.0390(10)
  0.0390(10)
  0.0400(10)
  -0.0060(10)
  0.0100(10)
  -0.0030(10)
  C5 0.0320(10)
  0.052(2) 0.051(2) -0.0020(10)
  0.0080(10)
  0.0030(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 O1 ? ? 1.430(2) yes
  S1 O2 ? ? 1.429(2) yes
  S1 N1 ? ? 1.655(2) yes
  S1 C4 ? ? 1.766(3) yes
  O3 C1 ? ? 1.416(4) no
  O3 C2 ? ? 1.436(3) no
  N1 C1 ? ? 1.464(4) no
  N1 C5 ? ? 1.489(3) no
  N2 C2 ? ? 1.437(3) no
  N2 C3 ? ? 1.457(3) no
  N2 C5 ? ? 1.446(3) no
  C1 H1 ? ? 0.89(3) no
  C1 H2 ? ? 0.97(3) no
  C2 H3 ? ? 0.96(3) no
  C2 H4 ? ? 0.98(3) no
  C3 C4 ? ? 1.536(3) no
  C3 H5 ? ? 0.94(3) no
  C3 H6 ? ? 0.91(3) no
  C4 H7 ? ? 0.92(2) no
  C4 H8 ? ? 0.96(3) no
  C5 H9 ? ? 0.99(3) no
  C5 H10 ? ? 0.92(3) no
_cod_database_code 2008125