#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006926.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_2006926
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  49
_journal_page_last  51
_publ_section_title
;
First Hg^II^--\w-Thiocaprolactam Complex
;
loop_
_publ_author_name
  "Nu\~nez Gayt\'an, Mar\'ia Elena"
  'Bern\`es, Sylvain'
  "Rodr\'iguez de San Miguel Guerrero, Eduardo"
  'Bernal U., Juan Pablo'
  'De Gyves, Josefina'
_chemical_formula_moiety  'C12 H22 Cl2 Hg N2 S2'
_chemical_formula_sum  'C12 H22 Cl2 Hg N2 S2'
_chemical_formula_iupac  '[Hg Cl2 (C6 H11 N1 S1)2]'
_chemical_formula_weight  529.93
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.1260(10)
_cell_length_b  8.7950(10)
_cell_length_c  15.0820(10)
_cell_angle_alpha  73.410(10)
_cell_angle_beta  85.820(10)
_cell_angle_gamma  76.780(10)
_cell_volume  881.9(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.996
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .038
_refine_ls_wR_factor_obs  .080
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
  Hg1  .31018(5)  .75058(4)  .23081(2)  .0495(2) Uani d . 1 . Hg
  Cl1  .2701(3) 1.0030(2)  .27924(14)  .0538(5) Uani d . 1 . Cl
  Cl2  -.0416(3)  .7256(3)  .21063(13)  .0540(5) Uani d . 1 . Cl
  S1  .4827(3)  .7852(3)  .07863(13)  .0490(5) Uani d . 1 . S
  S2  .4658(3)  .5132(3)  .35798(15)  .0507(5) Uani d . 1 . S
  N1  .1512(11)  .7911(9)  .0089(5)  .057(2) Uani d . 1 . N
  H1A  .1097  .7751  .0651  .069 Uiso calc R 1 . H
  N2  .1431(9)  .4049(7)  .3698(4)  .045(2) Uani d . 1 . N
  H2A  .0985  .4971  .3310  .053 Uiso calc R 1 . H
  C1  .3295(12)  .8044(8)  -.0061(5)  .040(2) Uani d . 1 . C
  C2  .4061(14)  .8389(9)  -.1037(5)  .050(2) Uani d . 1 . C
  H2B  .5331  .8619  -.1045  .060 Uiso calc R 1 . H
  H2C  .3224  .9349  -.1418  .060 Uiso calc R 1 . H
  C3  .4193(14)  .6965(11)  -.1449(6)  .059(2) Uani d . 1 . C
  H3A  .5107  .7063  -.1961  .071 Uiso calc R 1 . H
  H3B  .4697  .5961  -.0983  .071 Uiso calc R 1 . H
  C4  .2294(15)  .6850(12)  -.1794(6)  .068(3) Uani d . 1 . C
  H4A  .1841  .7826  -.2289  .082 Uiso calc R 1 . H
  H4B  .2541  .5939  -.2060  .082 Uiso calc R 1 . H
  C5  .0704(15)  .6645(13)  -.1093(7)  .071(3) Uani d . 1 . C
  H5A  .1101  .5622  -.0623  .085 Uiso calc R 1 . H
  H5B  -.0423  .6585  -.1395  .085 Uiso calc R 1 . H
  C6  .0143(13)  .8013(13)  -.0622(6)  .066(3) Uani d . 1 . C
  H6A  .0047  .9047  -.1090  .079 Uiso calc R 1 . H
  H6B  -.1120  .7991  -.0339  .079 Uiso calc R 1 . H
  C11  .3210(11)  .3777(9)  .3954(5)  .042(2) Uani d . 1 . C
  C12  .4034(12)  .2225(10)  .4648(6)  .058(2) Uani d . 1 . C
  H12A  .5390  .2172  .4723  .069 Uiso calc R 1 . H
  H12B  .3947  .1329  .4410  .069 Uiso calc R 1 . H
  C13  .3063(14)  .1997(11)  .5589(6)  .058(2) Uani d . 1 . C
  H13A  .3950  .1217  .6046  .070 Uiso calc R 1 . H
  H13B  .2795  .3023  .5744  .070 Uiso calc R 1 . H
  C14  .1211(13)  .1419(11)  .5650(6)  .056(2) Uani d . 1 . C
  H14A  .0744  .1225  .6284  .067 Uiso calc R 1 . H
  H14B  .1481  .0390  .5498  .067 Uiso calc R 1 . H
  C15  -.0360(12)  .2585(10)  .5024(6)  .052(2) Uani d . 1 . C
  H15A  -.0662  .3599  .5193  .062 Uiso calc R 1 . H
  H15B  -.1509  .2140  .5133  .062 Uiso calc R 1 . H
  C16  .0121(12)  .2947(11)  .4003(6)  .050(2) Uani d . 1 . C
  H16A  .0696  .1933  .3860  .060 Uiso calc R 1 . H
  H16B  -.1066  .3417  .3656  .060 Uiso calc R 1 . 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
  Hg1  .0612(3)  .0489(2)  .0374(2)  -.01259(15)  -.00191(13)  -.00948(13)
  Cl1  .0623(13)  .0507(11)  .0520(11)  -.0131(10)  .0049(10)  -.0207(9)
  Cl2  .0488(12)  .0648(13)  .0439(11)  -.0132(10)  -.0058(9)  -.0062(9)
  S1  .0555(13)  .0579(12)  .0384(10)  -.0195(10)  .0026(9)  -.0159(9)
  S2  .0398(11)  .0518(12)  .0532(12)  -.0127(10)  -.0051(9)  .0004(9)
  N1  .061(5)  .073(5)  .040(4)  -.010(4)  .001(3)  -.022(3)
  N2  .046(4)  .038(3)  .050(4)  -.007(3)  -.008(3)  -.012(3)
  C1  .046(5)  .031(4)  .040(4)  -.006(3)  .000(4)  -.005(3)
  C2  .072(6)  .042(4)  .040(4)  -.019(4)  .010(4)  -.014(3)
  C3  .070(6)  .062(5)  .053(5)  -.015(5)  .015(5)  -.032(4)
  C4  .092(7)  .072(6)  .054(5)  -.017(6)  -.004(5)  -.036(5)
  C5  .081(7)  .081(7)  .063(6)  -.030(6)  -.008(5)  -.027(5)
  C6  .050(5)  .095(7)  .053(5)  -.007(5)  -.007(4)  -.026(5)
  C11  .033(4)  .048(4)  .041(4)  -.002(4)  -.001(3)  -.014(3)
  C12  .037(5)  .043(5)  .080(6)  .003(4)  -.012(4)  -.002(4)
  C13  .066(6)  .058(5)  .048(5)  -.017(5)  -.017(4)  -.005(4)
  C14  .057(5)  .057(5)  .056(5)  -.019(4)  .001(4)  -.014(4)
  C15  .048(5)  .054(5)  .058(5)  -.015(4)  .004(4)  -.018(4)
  C16  .044(5)  .061(5)  .055(5)  -.021(4)  -.004(4)  -.025(4)
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
  Hg1 Cl1 . 2.480(2) y
  Hg1 S2 . 2.496(2) y
  Hg1 S1 . 2.496(2) y
  Hg1 Cl2 . 2.613(2) y
  S1 C1 . 1.688(8) y
  S2 C11 . 1.702(8) y
  N1 C1 . 1.300(11) y
  N1 C6 . 1.473(11) ?
  N2 C11 . 1.301(10) y
  N2 C16 . 1.455(10) ?
  C1 C2 . 1.503(10) ?
  C2 C3 . 1.532(11) ?
  C3 C4 . 1.519(13) ?
  C4 C5 . 1.498(14) ?
  C5 C6 . 1.529(13) ?
  C11 C12 . 1.487(11) ?
  C12 C13 . 1.513(12) ?
  C13 C14 . 1.507(12) ?
  C14 C15 . 1.507(12) ?
  C15 C16 . 1.511(11) ?