#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013046.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_2013046
loop_
_publ_author_name
'Calmuschi, Beatrice'
'Englert, Ulli'
_publ_section_title
;
(R)-di-\m-acetato-\k^2^O:O'-bis{[2-(1-aminoethyl)phenyl-
\k^2^C^1^,N]palladium(II)},
(R)-di-\m-chloro-bis{[2-(1-aminoethyl)phenyl-\k^2^C^1^,N]palladium(II)} and
[SP-4-4]-(R)-[2-(1-aminoethyl)phenyl-\k^2^C^1^,N]chloro(pyridine-
\kN)palladium(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m545
_journal_page_last               m548
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd2 (C8 H10 N)2 Cl2]'
_chemical_formula_moiety         'C16 H20 Cl2 N2 Pd2'
_chemical_formula_sum            'C16 H20 Cl2 N2 Pd2'
_chemical_formula_weight         524.04
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.330(3)
_cell_length_b                   10.819(4)
_cell_length_c                   22.453(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1780.4(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.955
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2013046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.31461(7) 0.90027(5) 0.03219(2) 0.03502(14) Uani d . 1 . . Pd
Pd2 0.10607(7) 0.73789(5) 0.14796(2) 0.03421(14) Uani d . 1 . . Pd
Cl1 0.0137(2) 0.85650(19) 0.05849(8) 0.0438(5) Uani d . 1 . . Cl
Cl2 0.4042(3) 0.79497(19) 0.12412(9) 0.0500(5) Uani d . 1 . . Cl
C11 0.2580(10) 0.9937(7) -0.0395(3) 0.0381(16) Uani d . 1 . . C
C12 0.0897(11) 0.9983(7) -0.0692(3) 0.0424(17) Uani d . 1 . . C
H12 -0.0148 0.9510 -0.0543 0.055 Uiso calc R 1 . . H
C13 0.0732(12) 1.0699(8) -0.1196(4) 0.051(2) Uani d . 1 . . C
H13 -0.0451 1.0759 -0.1397 0.066 Uiso calc R 1 . . H
C14 0.2180(14) 1.1323(9) -0.1418(4) 0.064(3) Uani d . 1 . . C
H14 0.2024 1.1826 -0.1777 0.084 Uiso calc R 1 . . H
C15 0.3818(14) 1.1269(8) -0.1159(4) 0.058(2) Uani d . 1 . . C
H15 0.4856 1.1708 -0.1335 0.076 Uiso calc R 1 . . H
C16 0.4048(11) 1.0581(7) -0.0633(3) 0.0445(17) Uani d . 1 . . C
C17 0.5817(11) 1.0477(8) -0.0316(4) 0.053(2) Uani d . 1 . . C
H17 0.6803 1.0414 -0.0609 0.069 Uiso calc R 1 . . H
C18 0.6211(19) 1.1525(9) 0.0095(6) 0.111(5) Uani d . 1 . . C
H18A 0.5134 1.1692 0.0341 0.145 Uiso calc R 1 . . H
H18B 0.6515 1.2263 -0.0138 0.145 Uiso calc R 1 . . H
H18C 0.7243 1.1309 0.0353 0.145 Uiso calc R 1 . . H
N1 0.5715(8) 0.9303(7) 0.0030(3) 0.0504(17) Uani d . 1 . . N
H1A 0.6521 0.9345 0.0360 0.066 Uiso calc R 1 . . H
H1B 0.6088 0.8634 -0.0216 0.066 Uiso calc R 1 . . H
C21 0.1680(10) 0.6466(6) 0.2198(3) 0.0343(15) Uani d . 1 . . C
C22 0.3435(9) 0.6108(7) 0.2366(3) 0.0391(16) Uani d . 1 . . C
H22 0.4484 0.6272 0.2107 0.051 Uiso calc R 1 . . H
C23 0.3660(12) 0.5502(8) 0.2918(4) 0.055(2) Uani d . 1 . . C
H23 0.4887 0.5280 0.3053 0.072 Uiso calc R 1 . . H
C24 0.2221(12) 0.5230(7) 0.3257(4) 0.051(2) Uani d . 1 . . C
H24 0.2418 0.4794 0.3634 0.066 Uiso calc R 1 . . H
C25 0.0485(10) 0.5537(7) 0.3095(4) 0.0433(18) Uani d . 1 . . C
H25 -0.0553 0.5340 0.3354 0.056 Uiso calc R 1 . . H
C26 0.0232(9) 0.6133(7) 0.2558(3) 0.0357(15) Uani d . 1 . . C
C27 -0.1652(10) 0.6525(7) 0.2357(3) 0.0383(16) Uani d . 1 . . C
H27 -0.2493 0.5826 0.2402 0.050 Uiso calc R 1 . . H
C28 -0.2377(10) 0.7610(8) 0.2700(4) 0.0497(19) Uani d . 1 . . C
H28A -0.2503 0.7385 0.3121 0.065 Uiso calc R 1 . . H
H28B -0.3572 0.7847 0.2540 0.065 Uiso calc R 1 . . H
H28C -0.1530 0.8307 0.2662 0.065 Uiso calc R 1 . . H
N2 -0.1484(7) 0.6841(6) 0.1707(3) 0.0377(14) Uani d . 1 . . N
H2A -0.2316 0.7486 0.1614 0.049 Uiso calc R 1 . . H
H2B -0.1811 0.6139 0.1476 0.049 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
Pd1 0.0289(2) 0.0425(3) 0.0337(3) -0.0004(2) -0.0008(2) 0.0020(2)
Pd2 0.0279(2) 0.0431(3) 0.0316(2) -0.0021(2) -0.0006(2) 0.0011(2)
Cl1 0.0301(9) 0.0649(13) 0.0363(9) 0.0027(8) 0.0016(7) 0.0083(8)
Cl2 0.0334(9) 0.0677(13) 0.0489(10) -0.0066(9) -0.0038(8) 0.0173(9)
C11 0.037(4) 0.042(4) 0.035(4) 0.002(3) -0.001(3) -0.005(3)
C12 0.040(4) 0.050(4) 0.037(4) 0.007(4) 0.002(3) 0.004(3)
C13 0.047(5) 0.065(5) 0.040(4) -0.001(4) -0.017(4) 0.002(4)
C14 0.068(6) 0.073(6) 0.052(5) 0.013(5) -0.011(5) 0.019(5)
C15 0.059(5) 0.064(6) 0.052(5) 0.001(5) 0.014(5) 0.018(4)
C16 0.042(4) 0.053(4) 0.039(4) -0.005(4) 0.008(4) 0.002(3)
C17 0.043(4) 0.061(5) 0.056(5) -0.016(4) -0.004(4) 0.007(4)
C18 0.137(12) 0.056(6) 0.141(12) -0.022(7) -0.053(11) -0.006(7)
N1 0.027(3) 0.069(5) 0.055(4) 0.005(3) -0.004(3) 0.006(3)
C21 0.033(4) 0.037(3) 0.034(3) 0.000(3) -0.001(3) 0.004(3)
C22 0.032(4) 0.047(4) 0.038(4) -0.002(3) 0.005(3) 0.004(3)
C23 0.046(5) 0.064(5) 0.056(5) 0.007(4) -0.002(4) 0.015(4)
C24 0.055(5) 0.043(4) 0.054(5) 0.010(4) 0.004(4) 0.007(4)
C25 0.034(4) 0.048(4) 0.048(4) -0.001(3) 0.006(3) -0.001(3)
C26 0.025(3) 0.046(4) 0.036(3) -0.002(3) -0.002(3) -0.003(3)
C27 0.030(4) 0.045(4) 0.040(4) -0.005(3) 0.000(3) 0.000(3)
C28 0.038(4) 0.061(5) 0.049(4) -0.003(4) 0.006(3) -0.001(4)
N2 0.021(3) 0.060(4) 0.032(3) -0.004(2) -0.001(2) 0.000(3)
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 Cl1 . 2.332(2) yes
Pd1 Cl2 . 2.447(2) yes
Pd1 N1 . 2.020(6) yes
Pd1 C11 . 1.946(8) yes
Pd2 Cl1 . 2.4781(19) yes
Pd2 Cl2 . 2.333(2) yes
Pd2 N2 . 2.019(5) yes
Pd2 C21 . 1.946(7) yes
C11 C16 . 1.388(10) no
C11 C12 . 1.404(11) no
C12 C13 . 1.377(10) no
C12 H12 . 0.9800 no
C13 C14 . 1.352(12) no
C13 H13 . 0.9800 no
C14 C15 . 1.335(13) no
C14 H14 . 0.9800 no
C15 C16 . 1.406(11) no
C15 H15 . 0.9800 no
C16 C17 . 1.484(11) no
C17 C18 . 1.489(13) no
C17 N1 . 1.490(10) yes
C17 H17 . 0.9800 no
C18 H18A . 0.9801 no
C18 H18B . 0.9801 no
C18 H18C . 0.9801 no
N1 H1A . 0.9500 no
N1 H1B . 0.9500 no
C21 C26 . 1.381(10) no
C21 C22 . 1.395(10) no
C22 C23 . 1.411(11) no
C22 H22 . 0.9800 no
C23 C24 . 1.333(12) no
C23 H23 . 0.9800 no
C24 C25 . 1.364(11) no
C24 H24 . 0.9800 no
C25 C26 . 1.381(10) no
C25 H25 . 0.9800 no
C26 C27 . 1.513(10) no
C27 C28 . 1.501(11) no
C27 N2 . 1.505(9) yes
C27 H27 . 0.9800 no
C28 H28A . 0.9801 no
C28 H28B . 0.9801 no
C28 H28C . 0.9801 no
N2 H2A . 0.9500 no
N2 H2B . 0.9500 no