#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006215.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_2006215
loop_
_publ_author_name
'Parvez, Masood'
'Mesher, Shaun T. E. '
'Clark, Peter D. '
_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)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               685
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C8 H18 Cl2 S2 Zn '
_chemical_formula_iupac          '[Zn Cl2 (C8 H18 S2)]'
_chemical_formula_moiety         'C8 H18 Cl2 S2 Zn '
_chemical_formula_structural     'C8 H18 Cl2 S2 Zn '
_chemical_formula_sum            'C8 H18 Cl2 S2 Zn'
_chemical_formula_weight         314.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.170(3)
_cell_length_b                   15.540(7)
_cell_length_c                   9.339(2)
_cell_measurement_temperature    200
_cell_volume                     1313.9(7)
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    1.590
_refine_ls_R_factor_obs          .027
_refine_ls_wR_factor_obs         .022
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C8 H18 Cl2 S2 Zn '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006215
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
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) .0323(3) .0267(2) .0262(2) -.0006(2) .0036(2) .0018(2)
Cl(1) .0522(7) .0285(6) .0385(6) -.0077(5) .0049(5) .0029(5)
Cl(2) .0439(6) .0398(6) .0392(6) -.0093(5) -.0040(5) -.0025(5)
S(1) .0311(6) .0326(6) .0258(6) .0011(5) .0081(4) -.0044(5)
S(2) .0330(6) .0267(5) .0281(6) .0063(5) .0110(4) .0030(5)
C(1) .036(2) .048(3) .046(3) -.007(2) .013(2) .002(2)
C(2) .036(3) .045(3) .053(3) -.005(2) .014(2) .007(2)
C(3) .029(2) .023(2) .030(2) .002(2) .007(2) .000(2)
C(4) .026(2) .021(2) .024(2) -.001(2) .004(2) .000(2)
C(5) .043(3) .030(2) .031(2) .002(2) .007(2) .006(2)
C(6) .050(3) .036(2) .027(2) -.001(2) .013(2) .008(2)
C(7) .052(3) .042(3) .033(2) .003(2) .012(2) -.003(2)
C(8) .046(3) .036(2) .040(3) .010(2) .010(2) -.002(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Zn(1) .10311(5) .20303(3) .49250(5) .02850(10) Uani ? ?
Cl(1) .17190(10) .33511(6) .45490(10) .0400(3) Uani ? ?
Cl(2) -.08820(10) .15139(7) .34360(10) .0421(3) Uani ? ?
S(1) .30740(10) .10495(6) .51240(10) .0294(3) Uani ? ?
S(2) .07540(10) .17165(6) .73940(10) .0286(3) Uani ? ?
C(1) .4664(4) .1727(3) .5630(4) .0430(10) Uani ? ?
C(2) -.0683(4) .0908(3) .7160(4) .0440(10) Uani ? ?
C(3) .2845(4) .0499(2) .6802(4) .0270(10) Uani ? ?
C(4) .2434(4) .1095(2) .8000(4) .0240(10) Uani ? ?
C(5) .2307(4) .0585(2) .9393(4) .0340(10) Uani ? ?
C(6) .1792(4) .1088(3) 1.0618(4) .0370(10) Uani ? ?
C(7) .2772(4) .1834(3) 1.1143(4) .0420(10) Uani ? ?
C(8) .4203(4) -.0056(3) .7333(4) .0400(10) Uani ? ?
H(11) .5496 .1381 .5987 .0514 Uani ? ?
H(12) .4854 .2041 .4807 .0514 Uani ? ?
H(13) .4480 .2117 .6364 .0514 Uani ? ?
H(21) -.1611 .1174 .6847 .0529 Uani ? ?
H(22) -.0489 .0501 .6454 .0529 Uani ? ?
H(23) -.0702 .0622 .8057 .0529 Uani ? ?
H(31) .2040 .0112 .6560 .0326 Uani ? ?
H(41) .3220 .1495 .8236 .0286 Uani ? ?
H(51) .1627 .0128 .9135 .0414 Uani ? ?
H(52) .3254 .0353 .9751 .0414 Uani ? ?
H(61) .0828 .1301 1.0283 .0441 Uani ? ?
H(62) .1763 .0708 1.1410 .0441 Uani ? ?
H(71) .3738 .1630 1.1502 .0504 Uani ? ?
H(72) .2814 .2221 1.0363 .0504 Uani ? ?
H(73) .2385 .2124 1.1897 .0504 Uani ? ?
H(81) .4016 -.0404 .8120 .0482 Uani ? ?
H(82) .4406 -.0414 .6564 .0482 Uani ? ?
H(83) .5028 .0305 .7642 .0482 Uani ? ?
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
Zn(1) Cl(1) ? ? 2.1920(10) yes
Zn(1) Cl(2) ? ? 2.2090(10) yes
Zn(1) S(1) ? ? 2.3990(10) yes
Zn(1) S(2) ? ? 2.4090(10) yes
S(1) C(1) ? ? 1.800(4) yes
S(1) C(3) ? ? 1.827(4) yes
S(2) C(2) ? ? 1.809(4) yes
S(2) C(4) ? ? 1.830(3) yes
C(3) C(4) ? ? 1.545(4) no
C(3) C(8) ? ? 1.531(5) no
C(4) C(5) ? ? 1.543(5) no
C(5) C(6) ? ? 1.522(5) no
C(6) C(7) ? ? 1.501(5) no