#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200835.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_2200835
loop_
_publ_author_name
'Blake, Alexander J.'
'George, Michael W.'
'Hubberstey, Peter'
'Lopez Garcia, Roberto'
'Wilson, Claire'
_publ_section_title
;
Dichloro[2-chloro-6-(mercaptopyridin-2-yl)pyridine]copper(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m96
_journal_page_last               m98
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C10 H7 Cl3 Cu N2 S'
_chemical_formula_moiety         'C10 H7 Cl3 Cu N2 S'
_chemical_formula_sum            'C10 H7 Cl3 Cu N2 S'
_chemical_formula_weight         357.13
_chemical_melting_point          unknown
_chemical_name_common            L4chlorideCuCl2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1739(12)
_cell_length_b                   9.6928(9)
_cell_length_c                   21.137(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2612.9(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.816
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 .81283(2) .37177(2) .620326(12) .02032(9) Uani d . 1 . . Cu
Cl1A .64623(4) .31835(6) .61577(3) .02691(13) Uani d . 1 . . Cl
Cl1B .79542(5) .59810(6) .61781(3) .03713(16) Uani d . 1 . . Cl
N1 .86147(14) .18898(18) .66433(9) .0213(4) Uani d . 1 . . N
C2 .86340(17) .1660(2) .72696(11) .0254(5) Uani d . 1 . . C
Cl2 .86089(5) .31151(7) .77305(3) .03394(15) Uani d . 1 . . Cl
C3 .86670(18) .0364(3) .75435(12) .0311(5) Uani d . 1 . . C
H3 .8646 .0244 .7977 .037 Uiso calc R 1 . . H
C4 .87322(18) -.0746(3) .71472(13) .0347(6) Uani d . 1 . . C
H4 .8737 -.1638 .7310 .042 Uiso calc R 1 . . H
C5 .87900(17) -.0546(2) .65108(13) .0296(5) Uani d . 1 . . C
H5 .8870 -.1287 .6248 .036 Uiso calc R 1 . . H
C6 .87249(16) .0794(2) .62739(11) .0226(4) Uani d . 1 . . C
S6 .87047(4) .11187(5) .54457(3) .02462(13) Uani d . 1 . . S
N11 .94027(14) .36732(17) .58416(9) .0203(4) Uani d . 1 . . N
C12 .96231(16) .2509(2) .55553(10) .0208(4) Uani d . 1 . . C
C13 1.05055(18) .2358(2) .53281(11) .0266(5) Uani d . 1 . . C
H13 1.0634 .1539 .5133 .032 Uiso calc R 1 . . H
C14 1.12019(18) .3455(2) .53959(12) .0296(5) Uani d . 1 . . C
H14 1.1801 .3387 .5241 .036 Uiso calc R 1 . . H
C15 1.09924(17) .4644(2) .56957(11) .0271(5) Uani d . 1 . . C
H15 1.1452 .5388 .5749 .033 Uiso calc R 1 . . H
C16 1.00967(17) .4720(2) .59152(11) .0235(4) Uani d . 1 . . C
H16 .9964 .5522 .6122 .028 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
Cu1 .02286(14) .01603(13) .02317(15) .00149(9) .00783(11) -.00009(9)
Cl1A .0236(3) .0286(3) .0287(3) -.0013(2) .0068(2) -.0071(2)
Cl1B .0392(3) .0172(3) .0612(4) .0050(2) .0241(3) .0020(2)
N1 .0208(9) .0219(9) .0219(9) -.0008(7) .0062(7) .0020(7)
C2 .0190(10) .0312(11) .0262(12) .0016(8) .0062(9) .0029(9)
Cl2 .0352(3) .0433(3) .0241(3) .0036(2) .0087(2) -.0041(2)
C3 .0230(11) .0404(13) .0311(13) .0001(10) .0092(10) .0141(10)
C4 .0254(11) .0273(12) .0508(16) -.0014(9) .0083(11) .0173(11)
C5 .0238(11) .0209(11) .0423(14) -.0009(8) .0048(10) .0025(10)
C6 .0184(9) .0214(10) .0279(11) -.0014(8) .0055(8) .0016(8)
S6 .0291(3) .0194(3) .0253(3) -.0028(2) .0068(2) -.0055(2)
N11 .0233(9) .0181(8) .0197(9) .0013(7) .0057(7) .0019(7)
C12 .0254(10) .0178(9) .0179(10) -.0009(8) .0031(8) .0013(7)
C13 .0288(11) .0269(11) .0250(11) .0030(9) .0080(9) -.0024(9)
C14 .0241(11) .0357(12) .0306(12) .0028(9) .0098(9) .0039(10)
C15 .0231(11) .0255(11) .0311(12) -.0032(8) .0036(9) .0062(9)
C16 .0271(11) .0178(10) .0245(11) .0010(8) .0045(9) .0019(8)
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
Cu1 Cl1A . 2.2335(6) y
Cu1 Cl1B . 2.2049(6) y
Cu1 N1 . 2.029(2) y
Cu1 N11 . 2.012(2) y
N1 C2 . 1.336(3) ?
N1 C6 . 1.348(3) ?
C2 C3 . 1.379(3) ?
C2 Cl2 . 1.719(2) ?
C3 C4 . 1.380(4) ?
C4 C5 . 1.380(4) ?
C5 C6 . 1.386(3) ?
C6 S6 . 1.772(2) ?
S6 C12 . 1.787(2) ?
N11 C12 . 1.346(3) ?
N11 C16 . 1.348(3) ?
C12 C13 . 1.372(3) ?
C13 C14 . 1.388(3) ?
C14 C15 . 1.376(3) ?
C15 C16 . 1.374(3) ?
C3 H3 . .93 ?
C4 H4 . .93 ?
C5 H5 . .93 ?
C13 H13 . .93 ?
C14 H14 . .93 ?
C15 H15 . .93 ?
C16 H16 . .93 ?