#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006217.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_2006217
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 681
_journal_page_last 685
_publ_section_title
;
trans-[2,3-Bis(methylthio)hexane-S,S']dichlorozinc(II),
trans-[1,2-Bis(methylthio)cyclohexane-S,S']dichlorozinc(II) and
cis-[5,6-Bis(methylthio)-1,3-cycloheptadiene-S,S']dichlorozinc(II)
;
loop_
_publ_author_name
 'Parvez, Masood'
 'Mesher, Shaun T. E. '
 'Clark, Peter D. '
_chemical_formula_moiety 'C9 H14 Cl2 S2 Zn '
_chemical_formula_sum            'C9 H14 Cl2 S2 Zn'
_[local]_cod_chemical_formula_sum_orig 'C9 H14 Cl2 S2 Zn '
_chemical_formula_structural 'C9 H14 Cl2 S2 Zn '
_chemical_formula_analytical 'C9 H14 Cl2 S2 Zn '
_chemical_formula_iupac '[Zn Cl2 (C9 H14 S2)]'
_chemical_formula_weight 322.62
_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 7.513(6)
_cell_length_b 12.044(7)
_cell_length_c 7.470(4)
_cell_angle_alpha 95.15(2)
_cell_angle_beta 93.67(3)
_cell_angle_gamma 103.66(4)
_cell_volume 651.6(7)
_cell_formula_units_Z 2
_cell_measurement_temperature 200
_exptl_crystal_density_diffrn 1.644
_diffrn_ambient_temperature 200
_refine_ls_R_factor_obs  .038
_refine_ls_wR_factor_obs  .090
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
 Zn(1)  .10183(8)  .32319(5)  .95335(9)  .0438(2) Uani d . 1 . Zn
 Cl(1)  -.1328(2)  .18241(13)  .9906(2)  .0654(5) Uani d . 1 . Cl
 Cl(2)  .2038(2)  .47175(12) 1.1630(2)  .0538(4) Uani d . 1 . Cl
 S(1)  .3755(2)  .25244(13)  .9019(2)  .0457(6) Uani d PD  .934(5) . S
 S(1A)  .276(3)  .188(2)  .832(3)  .033(7) Uiso d P  .066(5) . S
 S(2)  .1037(2)  .39046(12)  .6585(2)  .0445(3) Uani d . 1 . S
 C(1)  .3130(9)  .0986(5)  .8627(9)  .067(2) Uani d D 1 . C
 C(2)  .2590(8)  .5311(5)  .6933(9)  .057(2) Uani d . 1 . C
 C(3)  .4127(7)  .2983(4)  .6759(7)  .0427(13) Uani d D 1 . C
 C(4)  .2420(7)  .3007(5)  .5531(8)  .0462(13) Uani d D 1 . C
 C(5)  .1080(8)  .1895(5)  .4855(9)  .063(2) Uani d . 1 . C
 C(6)  .1799(9)  .1054(5)  .3670(9)  .067(2) Uani d . 1 . C
 C(7)  .3489(9)  .0910(5)  .3579(9)  .061(2) Uani d . 1 . C
 C(8)  .5195(8)  .1560(5)  .4583(9)  .058(2) Uani d . 1 . C
 C(9)  .5502(7)  .2411(5)  .5910(8)  .0485(14) Uani d D 1 . C
 H(1A)  .3184  .0658  .9745  .101(7) Uiso d D 1 . H
 H(1B)  .1903  .0720  .8072  .101(7) Uiso d D 1 . H
 H(1C)  .3942  .0714  .7867  .101(7) Uiso d D 1 . H
 H(2A)  .1986  .5845  .7483  .101(7) Uiso calc R 1 . H
 H(2B)  .2963  .5542  .5804  .101(7) Uiso calc R 1 . H
 H(2C)  .3639  .5288  .7695  .101(7) Uiso calc R 1 . H
 H(3)  .4774  .3775  .7006  .101(7) Uiso d D 1 . H
 H(4)  .2854  .3353  .4497  .101(7) Uiso calc R 1 . H
 H(5A)  .0066  .2062  .4202  .101(7) Uiso calc R 1 . H
 H(5B)  .0629  .1531  .5869  .101(7) Uiso calc R 1 . H
 H(6)  .0892  .0540  .2849  .101(7) Uiso calc R 1 . H
 H(7)  .3601  .0294  .2740  .101(7) Uiso calc R 1 . H
 H(8)  .6266  .1339  .4232  .101(7) Uiso calc R 1 . H
 H(9)  .6746  .2698  .6386  .101(7) 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
 Zn(1)  .0354(3)  .0408(4)  .0555(4)  .0082(3)  .0107(3)  .0042(3)
 Cl(1)  .0511(9)  .0512(9)  .0860(12)  -.0068(7)  .0064(8)  .0172(8)
 Cl(2)  .0422(8)  .0525(8)  .0629(10)  .0091(6)  .0005(7)  -.0048(7)
 S(1)  .0391(9)  .0482(10)  .0536(10)  .0180(8)  .0038(7)  .0059(7)
 S(2)  .0322(7)  .0514(8)  .0539(9)  .0184(6)  .0030(6)  .0055(6)
 C(1)  .069(4)  .058(4)  .081(5)  .026(3)  .014(4)  .017(3)
 C(2)  .053(4)  .053(3)  .072(4)  .019(3)  .017(3)  .024(3)
 C(3)  .031(3)  .050(3)  .051(3)  .017(2)  .008(2)  .009(3)
 C(4)  .037(3)  .050(3)  .054(4)  .018(2)  .001(3)  .000(3)
 C(5)  .044(3)  .062(4)  .081(5)  .016(3)  -.010(3)  -.005(3)
 C(6)  .067(4)  .055(4)  .076(5)  .021(3)  -.012(4)  -.015(3)
 C(7)  .065(4)  .057(4)  .067(4)  .025(3)  .010(3)  -.002(3)
 C(8)  .046(3)  .070(4)  .064(4)  .029(3)  .013(3)  .004(3)
 C(9)  .032(3)  .057(3)  .061(4)  .016(3)  .010(3)  .012(3)
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
 Zn(1) Cl(1) . 2.190(2) yes
 Zn(1) Cl(2) . 2.222(2) yes
 Zn(1) S(2) . 2.414(2) yes
 Zn(1) S(1) . 2.443(2) yes
 Zn(1) S(1A) . 2.47(2) no
 S(1) S(1A) . 1.02(2) no
 S(1) C(1) . 1.793(6) yes
 S(1) C(3) . 1.841(6) yes
 S(1A) C(1) . 1.21(2) no
 S(1A) C(3) . 2.00(2) no
 S(2) C(2) . 1.802(6) yes
 S(2) C(4) . 1.831(5) yes
 C(3) C(9) . 1.512(7) no
 C(3) C(4) . 1.536(7) no
 C(4) C(5) . 1.496(8) no
 C(5) C(6) . 1.504(8) no
 C(6) C(7) . 1.327(8) no
 C(7) C(8) . 1.454(8) no
 C(8) C(9) . 1.328(8) no
_cod_database_code 2006217