#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005580.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_2005580
_publ_section_title
;
(Dimercaptomethylenepropanedinitrilato-S,S')(pyridine)(triphenylphosphine)
palladium(II) Acetonitrile (1/1)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2724
_journal_page_last               2726
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C4 N2 S2) (C5 H5 N) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H20 N3 P Pd S2, C2 H3 N'
_chemical_formula_sum            'C29 H23 N4 P Pd S2'
_chemical_formula_weight         629.02
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.56(2)
_cell_angle_beta                 94.94(2)
_cell_angle_gamma                94.31(3)
_cell_formula_units_Z            2
_cell_length_a                   9.733(1)
_cell_length_b                   10.601(6)
_cell_length_c                   13.835(4)
_cell_measurement_temperature    296
_cell_volume                     1415(2)
_exptl_crystal_density_diffrn    1.48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2005580
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_B_iso_or_equiv
Pd .22769(3) .03259(2) .07635(2) 2.96(1)
S1 .2691(1) .23810(9) .03820(6) 3.92(4)
S2 .2819(1) .0172(1) -.08529(7) 4.34(4)
P .20458(9) .08660(8) .23738(6) 2.87(3)
N1 .1921(3) -.1621(3) .0864(2) 3.3(1)
N2 .3654(4) .4975(4) -.1228(3) 6.2(2)
N3 .4318(5) .1614(4) -.3049(3) 6.6(2)
C1 .0679(4) -.2152(3) .1034(3) 3.8(1)
C2 .0423(4) -.3439(4) .1094(3) 4.7(2)
C3 .1472(5) -.4206(4) .0990(3) 5.3(2)
C4 .2746(5) -.3668(4) .0813(3) 5.3(2)
C5 .2951(4) -.2381(4) .0756(3) 4.2(2)
C6 .3062(3) .1797(4) -.0749(3) 3.6(1)
C7 .3488(4) .2552(4) -.1466(3) 4.1(2)
C8 .3578(4) .3889(4) -.1329(3) 4.6(2)
C9 .3929(4) .2012(4) -.2336(3) 4.5(2)
C21 .1018(3) .2225(3) .2533(2) 3.2(1)
C22 .1193(4) .3032(4) .3367(3) 4.1(2)
C23 .0325(5) .4000(4) .3478(3) 5.0(2)
C24 -.0705(5) .4159(4) .2765(3) 5.0(2)
C25 -.0881(4) .3361(4) .1933(3) 4.7(2)
C26 -.0018(4) .2392(3) .1814(3) 3.8(1)
C31 .3727(3) .1258(3) .3043(2) 3.0(1)
C32 .3914(4) .1282(4) .4053(2) 3.8(1)
C33 .5215(4) .1573(4) .4532(3) 4.6(2)
C34 .6330(4) .1833(5) .4019(3) 5.2(2)
C35 .6158(4) .1815(5) .3028(3) 5.5(2)
C36 .4863(4) .1523(4) .2536(3) 4.2(2)
C41 .1235(3) -.0355(3) .3051(2) 3.3(1)
C42 -.0114(4) -.0319(4) .3297(3) 4.7(2)
C43 -.0706(5) -.1316(5) .3777(4) 5.9(2)
C44 .0021(5) -.2334(5) .3981(3) 5.7(2)
C45 .1341(5) -.2383(4) .3728(3) 5.0(2)
C46 .1963(4) -.1398(4) .3269(3) 4.0(1)
N4 .2955(7) .4466(6) .5565(5) 10.1(3)
C10 .5278(7) .5003(6) .6547(5) 8.6(3)
C11 .3964(7) .4700(6) .5997(4) 7.2(3)
H1 -.0049 -.1620 .1117 4.6
H2 -.0476 -.3788 .1205 5.6
H3 .1323 -.5096 .1047 6.4
H4 .3485 -.4191 .0725 6.3
H5 .3839 -.2017 .0636 5.1
H6 .1907 .2926 .3863 4.9
H7 .0437 .4550 .4054 6.1
H8 -.1296 .4830 .2842 6.0
H9 -.1593 .3472 .1436 5.6
H10 -.0138 .1847 .1239 4.5
H11 .3144 .1096 .4415 4.6
H12 .5334 .1593 .5223 5.5
H13 .7227 .2024 .4350 6.2
H14 .6933 .2013 .2675 6.5
H15 .4758 .1501 .1845 4.9
H16 -.0633 .0378 .3137 5.7
H17 -.1620 -.1284 .3963 7.1
H18 -.0397 -.3008 .4308 6.9
H19 .1837 -.3100 .3865 6.0
H20 .2888 -.1429 .3103 4.8
H21 .5763 .4256 .6584 10.5
H22 .5807 .5624 .6242 10.5
H23 .5140 .5318 .7188 10.5