#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202229.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_2202229
loop_
_publ_author_name
'Youcun Chen'
'Jingli Xie'
'Xiaoming Ren'
'Guangxiang Liu'
_publ_section_title
;
The 1:2 bis(maleonitriledithiolato)palladium(II) complex of the
N-(2-fluoro-4-bromobenzyl)pyridinium cation
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m157
_journal_page_last               m159
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C12 H10 Br F N)2 [Pd (C4 N2 S2)2]'
_chemical_formula_moiety         '2C12 H10 Br F N 1+, C8 N4 Pd S4 2-'
_chemical_formula_sum            'C32 H20 Br2 F2 N6 Pd S4'
_chemical_formula_weight         921.00
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.564(4)
_cell_angle_beta                 89.016(4)
_cell_angle_gamma                74.151(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1140(18)
_cell_length_b                   11.035(3)
_cell_length_c                   11.851(3)
_cell_measurement_temperature    293(2)
_cell_volume                     835.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.830
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202229
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
Pd1 0.5000 0.5000 0.5000 0.04301(12) Uani d S 1 . . Pd
S1 0.40863(14) 0.72963(9) 0.44522(7) 0.0547(2) Uani d . 1 . . S
S2 0.58998(13) 0.47912(8) 0.69237(7) 0.0506(2) Uani d . 1 . . S
Br1 0.66831(6) -0.03283(4) 0.85503(3) 0.06649(14) Uani d . 1 . . Br
N1 0.2957(5) 0.9925(3) 0.5777(3) 0.0779(10) Uani d . 1 . . N
N2 0.5539(5) 0.6785(3) 0.8871(3) 0.0787(10) Uani d . 1 . . N
N3 1.1281(4) 0.4618(3) 0.7710(2) 0.0445(6) Uani d . 1 . . N
C1 0.3641(5) 0.8849(4) 0.5803(3) 0.0556(9) Uani d . 1 . . C
C2 0.4384(5) 0.7496(3) 0.5823(3) 0.0469(8) Uani d . 1 . . C
C3 0.5145(5) 0.6450(3) 0.6852(3) 0.0464(8) Uani d . 1 . . C
C4 0.5342(5) 0.6662(4) 0.7970(3) 0.0558(9) Uani d . 1 . . C
C5 1.1262(6) 0.5449(4) 0.8308(3) 0.0592(10) Uani d . 1 . . C
H5A 1.1843 0.5097 0.9095 0.071 Uiso calc R 1 . . H
C6 1.0414(6) 0.6789(4) 0.7787(4) 0.0700(11) Uani d . 1 . . C
H6A 1.0370 0.7350 0.8223 0.084 Uiso calc R 1 . . H
C7 0.9619(5) 0.7320(4) 0.6617(3) 0.0598(10) Uani d . 1 . . C
H7A 0.9053 0.8245 0.6246 0.072 Uiso calc R 1 . . H
C8 0.9666(6) 0.6486(4) 0.6008(3) 0.0663(11) Uani d . 1 . . C
H8A 0.9125 0.6828 0.5212 0.080 Uiso calc R 1 . . H
C9 1.0518(6) 0.5128(4) 0.6572(3) 0.0628(10) Uani d . 1 . . C
H9A 1.0561 0.4553 0.6149 0.075 Uiso calc R 1 . . H
C10 1.2258(5) 0.3150(3) 0.8276(3) 0.0539(9) Uani d . 1 . . C
H10A 1.2784 0.2953 0.9091 0.065 Uiso calc R 1 . . H
H10B 1.3346 0.2899 0.7820 0.065 Uiso calc R 1 . . H
C11 1.0879(5) 0.2314(3) 0.8324(3) 0.0433(8) Uani d . 1 . . C
C12 0.9332(5) 0.2349(3) 0.9027(3) 0.0457(8) Uani d . 1 . . C
C13 0.8074(5) 0.1583(3) 0.9133(3) 0.0488(8) Uani d . 1 . . C
H13A 0.7046 0.1627 0.9626 0.059 Uiso calc R 1 . . H
C14 0.8398(5) 0.0741(3) 0.8474(3) 0.0471(8) Uani d . 1 . . C
C15 0.9913(5) 0.0675(3) 0.7751(3) 0.0497(8) Uani d . 1 . . C
H15A 1.0103 0.0108 0.7309 0.060 Uiso calc R 1 . . H
C16 1.1159(5) 0.1459(3) 0.7683(3) 0.0513(9) Uani d . 1 . . C
H16A 1.2200 0.1409 0.7200 0.062 Uiso calc R 1 . . H
F1 0.9026(3) 0.3201(2) 0.96467(17) 0.0675(6) Uani d . 1 . . F
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
Pd1 0.0417(2) 0.0389(2) 0.0416(2) -0.01027(16) -0.00154(16) -0.00693(16)
S1 0.0691(6) 0.0409(5) 0.0431(5) -0.0092(4) -0.0043(4) -0.0062(4)
S2 0.0532(6) 0.0446(5) 0.0447(5) -0.0120(4) -0.0065(4) -0.0059(4)
Br1 0.0639(3) 0.0558(3) 0.0715(3) -0.0237(2) -0.0084(2) -0.0070(2)
N1 0.094(3) 0.058(2) 0.077(2) -0.0102(19) 0.018(2) -0.0271(19)
N2 0.098(3) 0.093(3) 0.061(2) -0.046(2) 0.006(2) -0.032(2)
N3 0.0405(16) 0.0455(16) 0.0451(16) -0.0125(13) -0.0003(13) -0.0130(13)
C1 0.062(2) 0.052(2) 0.050(2) -0.0154(19) 0.0136(18) -0.0154(18)
C2 0.045(2) 0.0429(19) 0.0492(19) -0.0125(16) 0.0071(16) -0.0131(16)
C3 0.042(2) 0.050(2) 0.0463(19) -0.0144(16) 0.0048(16) -0.0158(17)
C4 0.057(2) 0.058(2) 0.050(2) -0.0235(19) 0.0011(19) -0.0120(19)
C5 0.073(3) 0.058(2) 0.049(2) -0.018(2) -0.0117(19) -0.0224(19)
C6 0.092(3) 0.052(2) 0.068(3) -0.015(2) 0.001(2) -0.028(2)
C7 0.058(2) 0.047(2) 0.069(3) -0.0167(19) 0.006(2) -0.014(2)
C8 0.081(3) 0.062(3) 0.047(2) -0.019(2) -0.008(2) -0.009(2)
C9 0.080(3) 0.060(2) 0.046(2) -0.014(2) -0.005(2) -0.0204(19)
C10 0.048(2) 0.047(2) 0.058(2) -0.0044(17) -0.0055(18) -0.0138(17)
C11 0.0375(19) 0.0410(18) 0.0430(18) -0.0044(15) -0.0082(15) -0.0095(15)
C12 0.048(2) 0.0423(19) 0.0395(18) -0.0036(16) -0.0044(16) -0.0129(16)
C13 0.044(2) 0.049(2) 0.0408(18) -0.0046(17) 0.0011(16) -0.0074(16)
C14 0.045(2) 0.0385(19) 0.0446(18) -0.0077(16) -0.0097(16) -0.0012(16)
C15 0.050(2) 0.044(2) 0.053(2) -0.0060(17) -0.0011(17) -0.0197(17)
C16 0.046(2) 0.051(2) 0.0483(19) -0.0053(17) 0.0034(17) -0.0138(17)
F1 0.0767(15) 0.0706(14) 0.0653(13) -0.0182(12) 0.0116(11) -0.0388(12)
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
Pd1 S1 . 2.2872(11) yes
Pd1 S1 2_666 2.2872(11) no
Pd1 S2 . 2.2941(10) yes
Pd1 S2 2_666 2.2941(10) no
S1 C2 . 1.738(3) ?
S2 C3 . 1.732(3) ?
Br1 C14 . 1.897(3) ?
N1 C1 . 1.143(4) ?
N2 C4 . 1.138(4) ?
N3 C9 . 1.326(4) ?
N3 C5 . 1.337(4) ?
N3 C10 . 1.484(4) ?
C1 C2 . 1.434(5) ?
C2 C3 . 1.346(4) ?
C3 C4 . 1.439(5) ?
C5 C6 . 1.349(5) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.365(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.348(5) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.370(5) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
C10 C11 . 1.507(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.369(4) ?
C11 C16 . 1.378(4) ?
C12 F1 . 1.355(3) ?
C12 C13 . 1.366(4) ?
C13 C14 . 1.382(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.368(4) ?
C15 C16 . 1.381(4) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9300 ?