#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011398.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_2011398
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1208
_journal_page_last  1209
_publ_section_title
;
 Chloramine-B
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'George, Elizabeth'
  'Vivekanandan, Subramania'
  'Sivakumar, Kandasamy'
_chemical_name_common  Chloramine-B
_chemical_formula_moiety  'Na +, C6 H5 Cl N O2 S -, 1.5H2 O'
_chemical_formula_sum            'C6 H8 Cl N Na O3.5 S'
_[local]_cod_chemical_formula_sum_orig 'C6 H8 Cl N Na O3.50 S'
_chemical_formula_weight  240.63
_chemical_melting_point  443--446
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  10.450(3)
_cell_length_b  6.623(3)
_cell_length_c  14.828(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.31(3)
_cell_angle_gamma  90.00
_cell_volume  998.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.600
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Na1  .86105(17)  .4336(3)  .53459(13)  .0333(5) Uani d . 1 . . Na
  Cl1  .86652(15) 1.0831(2)  .25532(10)  .0498(4) Uani d . 1 . . Cl
  S1  .84388(10)  .71690(18)  .33379(7)  .0240(3) Uani d . 1 . . S
  O1  .7159(3)  .7688(6)  .3488(3)  .0383(9) Uani d . 1 . . O
  O2  .9183(3)  .5806(7)  .3993(2)  .0345(8) Uani d . 1 . . O
  N1  .9393(4)  .9058(6)  .3382(3)  .0305(9) Uani d . 1 . . N
  C1  .8179(5)  .6095(8)  .2217(3)  .0345(12) Uani d . 1 . . C
  C2  .9222(6)  .5627(14)  .1851(4)  .0566(18) Uani d . 1 . . C
  H2 1.0056  .5915  .2211  .068 Uiso calc R 1 . . H
  C3  .9156(9)  .4811(13)  .1041(5)  .074(2) Uani d . 1 . . C
  H3  .9890  .4673  .0792  .088 Uiso calc R 1 . . H
  C4  .7888(12)  .4146(15)  .0565(5)  .101(4) Uani d . 1 . . C
  H4  .7793  .3461  .0006  .122 Uiso calc R 1 . . H
  C5  .6784(10)  .4502(19)  .0920(6)  .100(3) Uani d . 1 . . C
  H5  .5954  .4088  .0597  .119 Uiso calc R 1 . . H
  C6  .6947(7)  .5500(13)  .1780(4)  .063(2) Uani d . 1 . . C
  H6  .6233  .5743  .2041  .076 Uiso calc R 1 . . H
  O1W  .6993(3)  .2581(6)  .4133(2)  .0368(9) Uani d . 1 . . O
  O2W 1.0000  .1644(7)  .5000  .0341(12) Uani d S 1 . . O
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
  Na1  .0283(9)  .0275(12)  .0456(11)  -.0026(8)  .0118(8)  -.0014(10)
  Cl1  .0668(9)  .0299(8)  .0553(8)  .0058(7)  .0192(7)  .0125(7)
  S1  .0257(5)  .0205(6)  .0265(5)  -.0005(5)  .0077(4)  .0008(5)
  O1  .0334(18)  .024(2)  .062(2)  .0083(15)  .0201(15)  .0007(17)
  O2  .0279(17)  .042(2)  .0332(17)  -.0004(17)  .0054(13)  .0074(19)
  N1  .033(2)  .009(2)  .051(2)  -.0025(17)  .0120(18)  .0021(19)
  C1  .056(3)  .016(3)  .029(3)  -.006(2)  .004(2)  .003(2)
  C2  .072(4)  .069(5)  .034(3)  -.001(4)  .022(3)  .004(4)
  C3  .128(7)  .055(5)  .050(4)  .014(5)  .046(4)  .004(4)
  C4  .201(11)  .068(7)  .031(4)  .031(8)  .018(5)  -.019(4)
  C5  .113(7)  .099(8)  .065(5)  -.045(7)  -.025(5)  -.005(6)
  C6  .076(4)  .054(5)  .047(4)  -.015(4)  -.011(3)  .007(4)
  O1W  .0262(16)  .035(3)  .050(2)  -.0071(15)  .0104(14)  -.0051(18)
  O2W  .026(2)  .023(3)  .054(3)  .000  .011(2)  .000
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
  Na1 O1 4_646 2.339(4) Yes
  Na1 O2 . 2.425(4) Yes
  Na1 O2 2_756 2.486(4) Yes
  Na1 O1W . 2.459(4) Yes
  Na1 O1W 4_656 2.416(4) Yes
  Na1 O2W . 2.428(4) Yes
  Na1 Na1 2_756 3.295(3) Yes
  Na1 Na1 4_646 4.038(2) ?
  Na1 Na1 4_656 4.038(2) ?
  Cl1 N1 . 1.742(4) Yes
  S1 O2 . 1.420(4) Yes
  S1 O1 . 1.446(3) Yes
  S1 N1 . 1.592(4) Yes
  S1 C1 . 1.771(5) Yes
  C1 C6 . 1.359(8) ?
  C1 C2 . 1.361(8) ?
  C2 C3 . 1.305(9) ?
  C3 C4 . 1.420(13) ?
  C4 C5 . 1.395(13) ?
  C5 C6 . 1.411(12) ?
_cod_database_code 2011398