#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006371.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_2006371
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1103
_journal_page_last  1105
_publ_section_title
;
2,2'-Diaminodiphenyl Disulfide Hemihydrate
;
loop_
_publ_author_name
 'Kaitner, Branko'
 "Pavlovi\'c, Gordana"
_chemical_formula_moiety  'C12 H12 N2 S2, 0.5H2 O'
_chemical_formula_sum  'C12 H13 N2 O0.50 S2 '
_chemical_formula_iupac  'C12 H12 N2 S2, 0.5H2 O'
_chemical_formula_weight  257.37
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,-y,-z
 1/2+x,1/2+y,1/2+z
 1/2-x,1/2-y,1/2-z
 1/2-x,y,-z
 1/2+x,-y,z
 -x,1/2+y,1/2-z
 x,1/2-y,1/2+z
 -x+1/2,y-1,-z
 x,y-1,z
 x-1/2,-y+1,z
_cell_length_a  18.781(5)
_cell_length_b  5.2920(10)
_cell_length_c  24.948(7)
_cell_angle_alpha  90
_cell_angle_beta  90.47(2)
_cell_angle_gamma  90
_cell_volume  2479.0(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.38
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs   .031
_refine_ls_wR_factor_obs   .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_refinement_flags
_atom_site_type_symbol
 S1  .43833(4)  .3716(2)  .05369(3)  .0518(4) Uij ? . S
 S2  .51922(4)  .1090(2)  .06378(3)  .0525(5) Uij ? . S
 N1  .3361(2)  -.0629(6)  .02840(10)
   .075(2) Uij ? . N
 N2  .6210(2)  .5382(6)  .09460(10)
  .067(2) Uij ? . N
 C11  .37100(10)
 .2474(6)  .09520(10)
   .042(2) Uij ? . C
 C12  .3282(2)  .0473(6)  .07830(10)
   .049(2) Uij ? . C
 C13  .2750(2)  -.0389(6)  .11280(10)
 .056(2) Uij ? . C
 C14  .2654(2)  .0733(7)  .1620(2)  .063(2) Uij ? . C
 C15  .3073(2)  .2731(8)  .17830(10)
   .065(2) Uij ? . C
 C16  .3597(2)  .3587(7)  .14460(10)
   .055(2) Uij ? . C
 C21  .55350(10)
 .1811(6)  .12830(10)
   .043(2) Uij ? . C
 C22  .59930(10)
 .3857(6)  .13650(10)
   .044(2) Uij ? . C
 C23  .6244(2)  .4272(6)  .18870(10)
   .054(2) Uij ? . C
 C24  .6054(2)  .2732(7)  .23060(10)
   .057(2) Uij ? . C
 C25  .5602(2)  .0734(7)  .22210(10)
   .057(2) Uij ? . C
 C26  .5345(2)  .0275(6)  .17080(10)
   .049(2) Uij ? . C
 OW  .2392(6)  .4742(9)  .0122(2)  .070(5) Uij ? . O
 H1N1  .3114  -.2094  .0196 ? Uiso ? . H
 H2N1  .3834  -.0342  .0125 ? Uiso ? . H
 H1N2  .6532  .6484  .0980 ? Uiso ? . H
 H2N2  .5849  .5702  .0698 ? Uiso ? . H
 H13  .2454  -.1758  .1022 ? Uiso ? . H
 H14  .2292  .0119  .1850 ? Uiso ? . H
 H15  .3001  .3504  .2122 ? Uiso ? . H
 H16  .3887  .4969  .1555 ? Uiso ? . H
 H23  .6555  .5656  .1954 ? Uiso ? . H
 H24  .6237  .3053  .2655 ? Uiso ? . H
 H25  .5468  -.0323  .2511 ? Uiso ? . H
 H26  .5033  -.1112  .1648 ? Uiso ? . H
 H1OW  .2500  .3091  .0000 ? Uiso ? S H
 H2OW  .2157  .4944  .0360 ? Uiso ? . 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
_atom_site_aniso_type_symbol
 S1  .0515(4)  .0578(5)  .0460(4)  -.0068(4)  -.0039(3)  .0101(4) S
 S2  .0477(4)  .0657(6)  .0440(4)  -.0010(4)  .0023(3)  -.0124(4) S
 N1  .0664(19)  .087(2) .071(2) -.0281(17)  .0097(15)  -.0377(19) N
 N2  .0607(18)  .073(2) .0652(18)  -.0189(16)  -.0097(14)  .0147(17) N
 C11  .0377(15)  .0475(17)  .0394(16)  .0026(14)  -.0023(12)  .0034(15) C
 C12  .0448(16)  .050(2) .0518(19)  .0039(15)  .0003(14)  -.0019(16) C
 C13  .0424(17)  .050(2) .074(2) -.0021(15)  .0060(17)  -.0030(18) C
 C14  .056(2) .069(3)  .064(2) .0078(18)  .0188(17)  .010(2)   C
 C15  .068(2) .081(3)  .0460(19)  .005(2) .0027(17)  -.009(2)   C
 C16  .0565(19)  .058(2) .0496(18)  -.0012(17)  -.0069(15)  -.0060(17) C
 C21  .0356(14)  .0500(19)  .0440(16)  .0038(14)  .0007(12)  -.0033(15) C
 C22  .0394(14)  .0437(17)  .0489(17)  .0016(15)  .0035(13)  .0024(16) C
 C23  .0514(18)  .050(2) .061(2) -.0065(16)  -.0095(15)  -.0047(17) C
 C24  .057(2) .069(2) .0452(18)  .0024(19)  -.0046(15)  -.0034(18) C
 C25  .064(2) .058(2) .0486(18)  -.0027(18)  -.0002(16)  .0090(17) C
 C26  .0495(17)  .0474(19)  .0511(17)  -.0074(15)  .0031(14)  -.0027(17) C
 OW  .098(7)  .054(3) .058(6)  -.003(3)  -.012(4)  .001(3) O
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 S2 ? ? 2.0730(10)
  yes
 S1 C11 ? ? 1.769(3) yes
 S2 C21 ? ? 1.769(3) yes
 N1 C12 ? ? 1.382(4) yes
 N2 C22 ? ? 1.384(4) yes
 Car Car ? ? 1.385(5) no
 C11 C12 ? ? 1.392(4) no
 C11 C16 ? ? 1.384(4) no
 C12 C13 ? ? 1.402(4) no
 C13 C14 ? ? 1.375(5) no
 C14 C15 ? ? 1.378(6) no
 C15 C16 ? ? 1.376(5) no
 C21 C22 ? ? 1.398(4) no
 C21 C26 ? ? 1.386(4) no
 C22 C23 ? ? 1.399(4) no
 C23 C24 ? ? 1.375(5) no
 C24 C25 ? ? 1.371(5) no
 C25 C26 ? ? 1.386(5) no