#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011676.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_2011676
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  20
_journal_page_last  21
_publ_section_title
;
catena-Poly[[(2-methyl-1,3-benzothiazole)mercury(II)]-di-\m-chloro]
;
loop_
_publ_author_name
  "Popovi\'c, Zora"
  'Mrvo\<s-Sermek, Draginja'
  'Soldin, \<Zeljka'
  "Trali\'c-Kulenovi\'c, Vesna"
_chemical_name_common  'mercury(II) complex of benzothiazole'
_chemical_formula_moiety  'C8 H7 Cl2 Hg1 N1 S1'
_chemical_formula_sum  'C8 H7 Cl2 Hg1 N1 S1'
_chemical_formula_iupac  '[HgCl2 (C8 H7 NS)]'
_chemical_formula_weight  420.70
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.3460(10)
_cell_length_b  9.6957(6)
_cell_length_c  14.9150(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.69(3)
_cell_angle_gamma  90.00
_cell_volume  1058.76(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.639
_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
  Hg  .24985(5)  .06439(4)  .01208(3)  .0448(2) Uani d . 1 . . Hg
  Cl1  .4387(4)  -.1001(3)  .10017(17)  .0460(6) Uani d . 1 . . Cl
  Cl2  .0541(3)  -.0193(3)  -.11823(16)  .0435(6) Uani d . 1 . . Cl
  S1  .2955(4)  .5257(3)  .11267(19)  .0490(7) Uani d . 1 . . S
  C2  .2888(13)  .3470(10)  .1153(6)  .038(2) Uani d . 1 . . C
  C21  .3131(17)  .2736(12)  .2009(7)  .056(3) Uani d . 1 . . C
  H211  .3311  .3390  .2491  .083 Uiso calc R 1 . . H
  H212  .4178  .2144  .2009  .083 Uiso calc R 1 . . H
  H213  .2064  .2193  .2088  .083 Uiso calc R 1 . . H
  N3  .2620(11)  .2916(8)  .0373(5)  .0370(18) Uani d . 1 . . N
  C4  .2382(13)  .3864(11)  -.0348(6)  .0349(19) Uani d . 1 . . C
  C5  .2504(11)  .5249(13)  -.0040(6)  .037(2) Uani d . 1 . . C
  C6  .2323(13)  .6329(11)  -.0624(8)  .045(2) Uani d . 1 . . C
  H6  .2443  .7233  -.0420  .054 Uiso calc R 1 . . H
  C7  .1960(17)  .6050(12)  -.1525(9)  .059(3) Uani d . 1 . . C
  H7  .1802  .6775  -.1932  .071 Uiso calc R 1 . . H
  C8  .1823(16)  .4684(12)  -.1841(8)  .053(3) Uani d . 1 . . C
  H8  .1573  .4513  -.2452  .063 Uiso calc R 1 . . H
  C9  .2059(15)  .3601(12)  -.1246(6)  .045(2) Uani d . 1 . . C
  H9  .1998  .2696  -.1455  .054 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
  Hg  .0501(3)  .0338(3)  .0499(3)  .00136(17)  .00107(17)  .00100(16)
  Cl1  .0449(15)  .0474(14)  .0458(13)  .0073(11)  .0047(10)  .0097(10)
  Cl2  .0428(14)  .0475(13)  .0400(12)  -.0062(11)  .0021(10)  -.0016(10)
  S1  .0629(19)  .0352(13)  .0489(15)  -.0016(12)  .0044(12)  -.0127(11)
  C2  .032(5)  .038(5)  .042(5)  -.008(4)  .003(4)  -.006(4)
  C21  .069(8)  .048(6)  .047(6)  -.004(6)  -.008(5)  .006(5)
  N3  .046(5)  .029(4)  .036(4)  .001(4)  .003(3)  -.004(3)
  C4  .036(5)  .032(5)  .037(5)  .001(4)  .006(4)  .004(4)
  C5  .026(5)  .049(6)  .034(5)  .003(4)  .000(4)  -.004(4)
  C6  .034(5)  .030(5)  .070(7)  -.008(4)  -.001(5)  .001(5)
  C7  .063(8)  .045(6)  .069(8)  .005(6)  .002(6)  .018(6)
  C8  .061(8)  .055(7)  .043(6)  .004(6)  .008(5)  .008(5)
  C9  .058(7)  .047(6)  .029(5)  .005(5)  -.002(4)  .002(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
  Hg N3 . 2.236(8) yes
  Hg Cl1 . 2.428(3) yes
  Hg Cl2 . 2.459(3) yes
  Hg Cl2 3 2.874(3) yes
  Hg Cl1 3_655 2.964(3) yes
  Cl1 Hg 3_655 2.964(3) no
  Cl2 Hg 3 2.874(3) no
  S1 C2 . 1.734(10) no
  S1 C5 . 1.744(9) no
  C2 N3 . 1.282(12) no
  C2 C21 . 1.459(14) no
  C21 H211 .  .9600 no
  C21 H212 .  .9600 no
  C21 H213 .  .9600 no
  N3 C4 . 1.415(13) no
  C4 C9 . 1.365(13) no
  C4 C5 . 1.420(16) no
  C5 C6 . 1.362(15) no
  C6 C7 . 1.375(17) no
  C6 H6 .  .9300 no
  C7 C8 . 1.406(16) no
  C7 H7 .  .9300 no
  C8 C9 . 1.376(14) no
  C8 H8 .  .9300 no
  C9 H9 .  .9300 no