#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006230.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_2006230
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 719
_journal_page_last 720
_publ_section_title
;
Potassium 3-Dithiocarboxy-3-aza-5-aminopentanoate Dihydrate
;
_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
 'Bogdan Prelesnik'
 "Katarina Andjelkovi\'c"
 "Zorica Markovi\'c"
 'Tibor Sabo'
 "Sre\'cko Trifunovi\'c"
_chemical_formula_sum 'C5 H13 K N2 O4 S2'
_chemical_formula_weight 268.39
_symmetry_cell_setting Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y+1/2, z+1/2'
 '-x, -y, -z'
 '-x, y-1/2, -z-1/2'
_cell_length_a 13.8156(12)
_cell_length_b 6.947(2)
_cell_length_c 12.4225(14)
_cell_angle_alpha 90.00
_cell_angle_beta 111.660(10)
_cell_angle_gamma 90.00
_cell_volume 1108.0(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.609
_exptl_crystal_density_meas 1.606
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .041
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
 K  .98551(6)  .08050(10)
 .80406(7)  .0499(3) Uani d . 1 . K
 S1  .26832(6)  .12180(10)
 .19533(6)  .03930(10)
 Uani d . 1 . S
 S2  .40518(5)  .16730(10)
 .05955(6)  .03510(10)
 Uani d . 1 . S
 O1  .15120(10)
  .5686(3)  .0930(2)  .0366(5) Uani d . 1 . O
 Ow1  .8577(2)  .6493(4)  .1190(2)  .0542(8) Uani d . 1 . O
 O2  .15450(10)
  .6202(3)  .2710(2)  .0367(5) Uani d . 1 . O
 Ow2  -.0056(2)  .7407(5)  .4236(3)  .0790(10) Uani d . 1 . O
 N1  .3582(2)  .4507(3)  .1745(2)  .0252(5) Uani d . 1 . N
 N2  .2781(2)  .7684(4)  -.0015(2)  .0338(6) Uani d . 1 . N
 C1  .3450(2)  .2625(4)  .1454(2)  .0266(6) Uani d . 1 . C
 C2  .4238(2)  .5770(4)  .1339(2)  .0300(6) Uani d . 1 . C
 C3  .3695(2)  .6477(5)  .0101(2)  .0327(8) Uani d . 1 . C
 C4  .3134(2)  .5342(4)  .2534(2)  .0286(6) Uani d . 1 . C
 C5  .1975(2)  .5754(4)  .2011(2)  .0274(6) Uani d . 1 . C
 H21  .484  .507  .139 . . . . . . H
 H22  .443  .686  .183 . . . . . . H
 H31  .417  .720  -.012 . . . . . . H
 H32  .347  .539  -.039 . . . . . . H
 H41  .348  .652  .282 . . . . . . H
 H42  .326  .447  .316 . . . . . . H
 HN21  .283  .905  -.005 . . . . . . H
 HN22  .215  .711  -.005 . . . . . . H
 HW11  .805(3)  .695(6)  .124(3) . . . . . . H
 HW12  .840(3)  .644(8)  .070(4) . . . . . . H
 HW21  -.071(3)  .767(7)  .413(3) . . . . . . H
 HW22  .044(3)  .800(7)  .489(4) . . . . . . 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
 K  .0484(3)  .0370(4)  .0587(4)  .0013(4)  .0132(3)  .0044(3)
 S1  .0444(3)  .0380(4)  .0451(3)  .0030(3)  .0277(2)  -.0048(3)
 S2  .0393(3)  .0368(4)  .0371(3)  -.0082(3)  .0232(2)  -.0029(3)
 O1  .0299(8)  .0530(10)
   .0249(8)  .0031(9)  .0080(7)  .0004(9)
 Ow1  .0430(10)
  .068(2)  .0480(10)
 -.0050(10)
  .0122(9)  -.0010(10)
 O2  .0325(8)  .0490(10)
   .0343(8)  -.0057(9)  .0186(6)  .0029(9)
 Ow2  .0370(10)
  .074(2)  .107(2)  -.042(2)  .0040(10)
   .0090(10)
 N1  .0247(8)  .0320(10)
   .0207(8)  -.0024(9)  .0100(6)  -.0018(9)
 N2  .0390(10)
 .0320(10)
  .0320(10)
   .0040(10)
 .0147(8)  -.0020(10)
 C1  .0230(10)
 .0360(10)
  .0210(10)
   .0020(10)
 .0075(8)  .0020(10)
 C2  .0280(10)
 .0350(10)
  .0290(10)
   -.0030(10)
 .0122(8)  -.0060(10)
 C3  .0350(10)
 .038(2)  .0290(10)
   .0000(10)
 .0169(8)  -.0060(10)
 C4  .0290(10)
 .0380(10)
  .0200(10)
   -.0040(10)
 .0103(8)  .0010(10)
 C5  .0290(10)
 .0270(10)
  .0290(10)
   .0000(10)
 .0134(8)  -.0020(10)
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 C1 . 1.717(3) YES
 S2 C1 . 1.708(3) YES
 O1 C5 . 1.257(3) YES
 C2 C3 . 1.523(4) YES
 O2 C5 . 1.259(4) YES
 N1 C1 . 1.351(4) YES
 N1 C2 . 1.477(4) YES
 C4 C5 . 1.516(3) YES
 N1 C4 . 1.459(4) YES
 N2 C3 . 1.478(4) YES