#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006519.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_2006519
loop_
_publ_author_name
'Othman, Abdul Hamid'
'Fun, Hoong-Kun'
'M. Yamin, Bohari'
_publ_section_title
;
Chlorodimethyl(N-pyrrolidinecarbodithioato-S,S')tin(IV)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1228
_journal_page_last               1230
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn Cl (C5 H8 N S2) (C H3)2]'
_chemical_formula_sum            'C7 H14 Cl N S2 Sn'
_chemical_formula_weight         330.45
_chemical_melting_point          377.6(5)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.600(10)
_cell_angle_beta                 72.950(10)
_cell_angle_gamma                75.97(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4220(10)
_cell_length_b                   10.129(3)
_cell_length_c                   10.1760(10)
_cell_measurement_temperature    293(2)
_cell_volume                     614.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.788
_refine_ls_R_factor_obs          .0317
_refine_ls_wR_factor_obs         .0842
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '104-105\%C' was changed to
'377.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sn .03691(14) .0528(2) .03907(14) -.01056(10) -.00972(10) .00132(10)
Cl .0749(7) .1125(10) .0413(5) -.0323(7) -.0150(5) -.0093(5)
S1 .0750(7) .0671(6) .0470(5) -.0389(5) -.0253(5) .0046(4)
S2 .0633(6) .0603(6) .0390(4) -.0286(5) -.0168(4) -.0014(4)
N1 .056(2) .043(2) .0415(15) -.0173(13) -.0165(13) .0008(12)
C1 .046(2) .047(2) .040(2) -.0129(14) -.0144(14) -.0009(13)
C2 .068(3) .061(2) .040(2) -.013(2) -.018(2) .000(2)
C3 .102(4) .079(3) .041(2) -.035(3) -.013(2) .009(2)
C4 .100(4) .079(4) .056(3) -.045(3) -.013(3) .013(2)
C5 .069(3) .056(2) .050(2) -.028(2) -.013(2) .000(2)
C6 .040(2) .099(4) .076(3) -.018(2) -.014(2) .008(3)
C7 .055(2) .057(2) .071(3) -.002(2) -.018(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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Sn -.05203(4) -.12710(2) .24393(2) .04322(10) Uani d . 1 . Sn
Cl -.0946(2) -.1983(2) .02934(11) .0742(3) Uani d . 1 . Cl
S1 -.0235(2) -.16390(12) .50976(11) .0576(3) Uani d . 1 . S
S2 -.2172(2) -.31790(11) .35995(9) .0511(2) Uani d . 1 . S
N1 -.2512(6) -.3489(3) .6251(3) .0452(6) Uani d . 1 . N
C1 -.1719(6) -.2834(4) .5127(4) .0433(7) Uani d . 1 . C
C2 -.2152(8) -.3297(5) .7582(4) .0557(9) Uani d . 1 . C
C3 -.3350(11) -.4269(6) .8538(5) .0736(14) Uani d . 1 . C
C4 -.5070(12) -.4489(7) .7913(5) .077(2) Uani d . 1 . C
C5 -.4006(9) -.4421(5) .6373(4) .0568(10) Uani d . 1 . C
C6 .2946(8) -.1406(8) .1686(7) .0719(14) Uani d . 1 . C
C7 -.3025(9) .0553(5) .2809(6) .0627(11) Uani d . 1 . C
H2A -.283(8) -.243(6) .786(5) .060(13) Uiso d . 1 . H
H2B -.050(9) -.368(5) .746(5) .064(14) Uiso d . 1 . H
H3A -.203(15) -.518(10) .863(9) .15(3) Uiso d . 1 . H
H3B -.390(8) -.394(5) .950(5) .064(14) Uiso d . 1 . H
H4A -.653(14) -.354(9) .812(8) .14(3) Uiso d . 1 . H
H4B -.540(10) -.517(6) .813(6) .076(18) Uiso d . 1 . H
H5A -.508(9) -.398(5) .579(5) .065(14) Uiso d . 1 . H
H5B -.318(8) -.522(5) .605(5) .055(13) Uiso d . 1 . H
H6A .363(15) -.176(10) .202(9) .12(3) Uiso d . 1 . H
H6B .336(13) -.116(9) .071(9) .13(3) Uiso d . 1 . H
H6C .31(2) -.054(14) .188(13) .21(5) Uiso d . 1 . H
H7A -.26(2) .123(12) .321(12) .21(5) Uiso d . 1 . H
H7B -.316(12) .105(8) .198(8) .11(2) Uiso d . 1 . H
H7C -.423(13) .038(8) .338(8) .11(3) Uiso d . 1 . H
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
Sn C6 . 2.105(5) yes
Sn C7 . 2.110(5) yes
Sn Cl . 2.4597(11) yes
Sn S2 . 2.4825(12) yes
Sn S1 . 2.7555(10) yes
S1 C1 . 1.706(4) yes
S2 C1 . 1.738(4) yes
N1 C1 . 1.309(5) yes
N1 C2 . 1.474(5) yes
N1 C5 . 1.476(5) yes
C2 C3 . 1.513(7) yes
C3 C4 . 1.492(9) yes
C4 C5 . 1.518(7) yes