#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011675.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_2011675
loop_
_publ_author_name
'Markus Sch\"urmann'
'Friedo Huber'
'Renato Barbieri'
_publ_section_title
;
(2-Chlorobenzyl)tris(2-pyridinethiolato)tin(IV)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              40
_journal_page_last               41
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn (C5 H4 N S)3 (C7 H6 Cl)]'
_chemical_formula_moiety         'C22 H18 Cl N3 S3 Sn'
_chemical_formula_sum            'C22 H18 Cl N3 S3 Sn'
_chemical_formula_weight         574.71
_chemical_melting_point          446
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.26(2)
_cell_angle_beta                 77.18(2)
_cell_angle_gamma                74.82(2)
_cell_formula_units_Z            2
_cell_length_a                   7.725(3)
_cell_length_b                   10.321(3)
_cell_length_c                   15.548(5)
_cell_measurement_temperature    170.0(10)
_cell_volume                     1158.4(7)
_diffrn_ambient_temperature      170.0(10)
_exptl_crystal_density_diffrn    1.648
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sn1 .20040(4) .11525(3) .231570(19) .02082(9) Uani d . 1 . . Sn
Cl1 .17558(17) .26125(13) .47301(7) .0387(3) Uani d . 1 . . Cl
C1 .3996(6) .1684(4) .2932(3) .0258(10) Uani d . 1 . . C
H1A .4024 .1149 .3523 .031(9) Uiso calc R 1 . . H
H1B .5225 .1430 .2562 .031(9) Uiso calc R 1 . . H
C2 .3580(6) .3141(4) .3039(3) .0240(9) Uani d . 1 . . C
C3 .2588(6) .3678(4) .3819(3) .0289(10) Uani d . 1 . . C
C4 .2262(7) .5051(5) .3901(4) .0424(13) Uani d . 1 . . C
H4 .1597 .5388 .4440 .039(3) Uiso calc R 1 . . H
C5 .2904(7) .5914(5) .3203(4) .0503(15) Uani d . 1 . . C
H5 .2664 .6851 .3255 .039(3) Uiso calc R 1 . . H
C6 .3902(8) .5418(5) .2421(4) .0515(15) Uani d . 1 . . C
H6 .4356 .6012 .1938 .039(3) Uiso calc R 1 . . H
C7 .4231(7) .4055(5) .2348(3) .0367(11) Uani d . 1 . . C
H7 .4925 .3726 .1811 .039(3) Uiso calc R 1 . . H
S1 .16289(17) .33423(11) .11680(7) .0307(3) Uani d . 1 . . S
C11 -.0037(6) .2652(4) .0948(3) .0259(10) Uani d . 1 . . C
N11 -.0147(5) .1449(3) .1441(2) .0229(8) Uani d . 1 . . N
C13 -.1301(6) .0749(4) .1318(3) .0295(10) Uani d . 1 . . C
H13 -.1345 -.0096 .1667 .039(3) Uiso calc R 1 . . H
C14 -.2408(6) .1224(4) .0707(3) .0309(10) Uani d . 1 . . C
H14 -.3203 .0713 .0621 .039(3) Uiso calc R 1 . . H
C15 -.2347(7) .2478(5) .0209(3) .0389(12) Uani d . 1 . . C
H15 -.3125 .2832 -.0212 .039(3) Uiso calc R 1 . . H
C16 -.1165(7) .3207(5) .0324(3) .0335(11) Uani d . 1 . . C
H16 -.1121 .4061 -.0011 .039(3) Uiso calc R 1 . . H
S2 .03111(17) -.02880(10) .35238(7) .0294(3) Uani d . 1 . . S
C21 -.1058(6) .1292(4) .3775(3) .0234(9) Uani d . 1 . . C
N21 -.0560(5) .2330(3) .3204(2) .0234(8) Uani d . 1 . . N
C23 -.1466(6) .3612(4) .3308(3) .0290(10) Uani d . 1 . . C
H23 -.1099 .4327 .2897 .039(3) Uiso calc R 1 . . H
C24 -.2912(6) .3911(5) .3996(3) .0355(11) Uani d . 1 . . C
H24 -.3551 .4821 .4061 .039(3) Uiso calc R 1 . . H
C25 -.3417(7) .2853(5) .4593(3) .0386(12) Uani d . 1 . . C
H25 -.4403 .3046 .5077 .039(3) Uiso calc R 1 . . H
C26 -.2521(6) .1533(5) .4499(3) .0319(10) Uani d . 1 . . C
H26 -.2873 .0810 .4906 .039(3) Uiso calc R 1 . . H
S3 .36519(16) -.05588(11) .12786(7) .0299(3) Uani d . 1 . . S
C31 .5427(6) -.1452(4) .1845(3) .0251(10) Uani d . 1 . . C
N31 .5215(5) -.1275(3) .2704(2) .0282(8) Uani d . 1 . . N
C33 .6581(7) -.1918(4) .3138(3) .0353(11) Uani d . 1 . . C
H33 .6466 -.1774 .3737 .039(3) Uiso calc R 1 . . H
C34 .8151(7) -.2783(5) .2749(4) .0399(12) Uani d . 1 . . C
H34 .9075 -.3242 .3080 .039(3) Uiso calc R 1 . . H
C35 .8341(7) -.2961(4) .1877(3) .0391(12) Uani d . 1 . . C
H35 .9410 -.3543 .1597 .039(3) Uiso calc R 1 . . H
C36 .6989(6) -.2299(4) .1407(3) .0336(11) Uani d . 1 . . C
H36 .7108 -.2413 .0801 .039(3) 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
Sn1 .02592(17) .01750(14) .02055(15) -.00754(12) -.00535(12) -.00115(10)
Cl1 .0390(7) .0516(7) .0264(6) -.0108(6) -.0050(5) -.0081(5)
C1 .028(2) .026(2) .028(2) -.0081(19) -.009(2) -.0085(18)
C2 .027(2) .022(2) .025(2) -.0077(19) -.0062(19) -.0058(17)
C3 .029(3) .031(2) .032(2) -.006(2) -.013(2) -.0066(19)
C4 .030(3) .040(3) .064(4) .001(2) -.020(3) -.023(3)
C5 .040(3) .022(2) .097(5) -.005(2) -.031(3) -.011(3)
C6 .062(4) .039(3) .066(4) -.030(3) -.023(3) .004(3)
C7 .041(3) .035(3) .041(3) -.020(2) -.012(2) .000(2)
S1 .0421(7) .0249(6) .0299(6) -.0168(5) -.0131(5) .0060(4)
C11 .032(3) .024(2) .022(2) -.008(2) -.004(2) -.0025(17)
N11 .030(2) .0206(17) .0178(17) -.0098(16) -.0026(16) .0008(14)
C13 .038(3) .029(2) .024(2) -.015(2) -.002(2) -.0018(18)
C14 .035(3) .033(2) .031(2) -.016(2) -.011(2) -.0026(19)
C15 .042(3) .051(3) .025(2) -.010(3) -.015(2) .004(2)
C16 .042(3) .031(2) .028(2) -.010(2) -.013(2) .0064(19)
S2 .0379(7) .0196(5) .0287(6) -.0090(5) -.0035(5) .0028(4)
C21 .023(2) .027(2) .022(2) -.0090(19) -.0065(18) .0009(17)
N21 .027(2) .0194(18) .0241(18) -.0053(16) -.0060(16) -.0006(14)
C23 .034(3) .024(2) .032(2) -.005(2) -.014(2) -.0037(19)
C24 .033(3) .031(3) .042(3) .002(2) -.010(2) -.014(2)
C25 .025(3) .053(3) .035(3) -.005(2) .000(2) -.013(2)
C26 .028(3) .039(3) .027(2) -.008(2) -.001(2) -.002(2)
S3 .0347(7) .0287(6) .0283(6) -.0045(5) -.0079(5) -.0107(5)
C31 .031(2) .021(2) .026(2) -.012(2) -.004(2) -.0050(17)
N31 .035(2) .0222(18) .0284(19) -.0065(17) -.0062(17) -.0046(15)
C33 .043(3) .027(2) .035(3) -.009(2) -.011(2) .006(2)
C34 .035(3) .027(2) .055(3) -.004(2) -.015(3) .006(2)
C35 .027(3) .023(2) .056(3) .002(2) .009(2) -.008(2)
C36 .034(3) .024(2) .037(3) -.007(2) .008(2) -.009(2)
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
Sn1 C1 . 2.205(4) y
Sn1 N11 . 2.303(4) y
Sn1 N21 . 2.324(3) y
Sn1 N31 . 3.113(4) y
Sn1 S1 . 2.6264(13) y
Sn1 S2 . 2.5362(13) y
Sn1 S3 . 2.4931(13) y
Sn1 Cl1 . 4.2240(17) y
Cl1 C3 . 1.752(5) ?
C1 C2 . 1.483(5) ?
C2 C3 . 1.400(6) ?
C2 C7 . 1.401(6) ?
C3 C4 . 1.395(6) ?
C4 C5 . 1.373(8) ?
C5 C6 . 1.386(8) ?
C6 C7 . 1.382(7) ?
S1 C11 . 1.744(4) ?
C11 N11 . 1.357(5) ?
C11 C16 . 1.397(6) ?
N11 C13 . 1.345(5) ?
C13 C14 . 1.364(6) ?
C14 C15 . 1.397(6) ?
C15 C16 . 1.382(6) ?
S2 C21 . 1.749(4) ?
C21 N21 . 1.351(5) ?
C21 C26 . 1.410(6) ?
N21 C23 . 1.342(5) ?
C23 C24 . 1.374(6) ?
C24 C25 . 1.388(7) ?
C25 C26 . 1.373(6) ?
S3 C31 . 1.762(5) ?
C31 N31 . 1.347(5) ?
C31 C36 . 1.403(6) ?
N31 C33 . 1.343(6) ?
C33 C34 . 1.387(7) ?
C34 C35 . 1.368(7) ?
C35 C36 . 1.374(7) ?