#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100569.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_8100569
loop_
_publ_author_name
'Santana, Anderson M.'
'de Godoy-Netto, Adelino V.'
'de Almeida, Eduardo T.'
'Mauro, Antonio E.'
'Souza, Jr, Jaime'
'Santos, R. H. A.'
_publ_section_title
;
Crystal structure of di-mu(N,S)-thiocyanato-bis[(N-benzylideneaniline-
C²,N)palladium(II)], [Pd(C₆H₄CH=NC₆H₅)(mu-SCN)]₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               148
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C28 H20 N4 Pd2 S2'
_chemical_formula_structural     '[Pd(C6 H4 CH=NC6 H5)(\m-SCN)]2'
_chemical_formula_sum            'C28 H20 N4 Pd2 S2'
_chemical_formula_weight         689.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.228(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3248(10)
_cell_length_b                   13.5295(10)
_cell_length_c                   17.9254(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2637.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.736
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.06168(5) 0.02355(4) 0.29516(3) 0.05610(17) Uani 1 4 d . . .
Pd2 Pd 0.03399(4) 0.14641(4) -0.00675(3) 0.04773(15) Uani 1 4 d . . .
S1 S -0.14115(15) 0.10238(16) 0.02714(10) 0.0721(5) Uani 1 4 d . . .
S2 S 0.23606(16) 0.08243(14) 0.26535(9) 0.0634(5) Uani 1 4 d . . .
N1 N -0.0523(5) 0.0500(4) 0.1825(3) 0.0576(14) Uani 1 4 d . . .
N2 N 0.1499(4) 0.1253(4) 0.1062(3) 0.0590(14) Uani 1 4 d . . .
C1 C -0.0884(5) 0.0719(5) 0.1195(4) 0.0518(16) Uani 1 4 d . . .
C2 C 0.1851(5) 0.1070(4) 0.1712(4) 0.0505(15) Uani 1 4 d . . .
N1A N -0.0734(5) -0.0388(4) 0.3371(3) 0.0599(14) Uani 1 4 d . . .
C1A C -0.0312(7) -0.0784(5) 0.4044(4) 0.070(2) Uani 1 4 d . . .
H1A H -0.0823 -0.1124 0.4282 0.091 Uiso 1 4 calc R . .
C2A C 0.0990(7) -0.0677(5) 0.4418(4) 0.0638(18) Uani 1 4 d . . .
C3A C 0.1541(8) -0.1073(6) 0.5151(4) 0.082(2) Uani 1 4 d . . .
H3A H 0.1086 -0.1445 0.5408 0.106 Uiso 1 4 calc R . .
C4A C 0.2770(9) -0.0901(7) 0.5484(4) 0.091(3) Uani 1 4 d . . .
H4A H 0.3164 -0.1172 0.5966 0.119 Uiso 1 4 calc R . .
C5A C 0.3398(8) -0.0339(8) 0.5111(5) 0.106(3) Uani 1 4 d . . .
H5A H 0.4226 -0.0215 0.5347 0.138 Uiso 1 4 calc R . .
C6A C 0.2857(8) 0.0059(7) 0.4391(5) 0.099(3) Uani 1 4 d . . .
H6A H 0.3323 0.0452 0.4154 0.129 Uiso 1 4 calc R . .
C7A C 0.1629(7) -0.0116(5) 0.4010(4) 0.0629(18) Uani 1 4 d . . .
C8A C -0.2009(6) -0.0450(5) 0.2975(4) 0.0594(17) Uani 1 4 d . . .
C9A C -0.2639(7) -0.1324(6) 0.2925(4) 0.077(2) Uani 1 4 d . . .
H9A H -0.2232 -0.1898 0.3139 0.1 Uiso 1 4 calc R . .
C10A C -0.3895(9) -0.1343(8) 0.2549(5) 0.104(3) Uani 1 4 d . . .
H10A H -0.4322 -0.1937 0.2511 0.136 Uiso 1 4 calc R . .
C11A C -0.4506(8) -0.0508(9) 0.2238(5) 0.106(3) Uani 1 4 d . . .
H11A H -0.5347 -0.0525 0.1997 0.137 Uiso 1 4 calc R . .
C12A C -0.3856(8) 0.0366(7) 0.2287(5) 0.095(3) Uani 1 4 d . . .
H12A H -0.4264 0.0943 0.2081 0.124 Uiso 1 4 calc R . .
C13A C -0.2609(7) 0.0389(6) 0.2639(4) 0.076(2) Uani 1 4 d . . .
H13A H -0.2172 0.0973 0.2649 0.099 Uiso 1 4 calc R . .
N1B N 0.1706(4) 0.1870(4) -0.0561(3) 0.0484(12) Uani 1 4 d . . .
C1B C 0.1296(5) 0.2053(4) -0.1296(3) 0.0512(15) Uani 1 4 d . . .
H1B H 0.1826 0.2224 -0.1589 0.067 Uiso 1 4 calc R . .
C2B C -0.0002(5) 0.1984(4) -0.1644(3) 0.0484(14) Uani 1 4 d . . .
C3B C -0.0514(6) 0.2182(4) -0.2422(4) 0.0564(16) Uani 1 4 d . . .
H3B H -0.0023 0.2365 -0.2737 0.073 Uiso 1 4 calc R . .
C4B C -0.1783(6) 0.2101(5) -0.2725(4) 0.0608(17) Uani 1 4 d . . .
H4B H -0.2155 0.223 -0.3248 0.079 Uiso 1 4 calc R . .
C5B C -0.2464(6) 0.1833(5) -0.2255(4) 0.0703(19) Uani 1 4 d . . .
H5B H -0.3311 0.1774 -0.2462 0.091 Uiso 1 4 calc R . .
C6B C -0.1958(6) 0.1643(5) -0.1480(4) 0.0637(18) Uani 1 4 d . . .
H6B H -0.2463 0.147 -0.1171 0.083 Uiso 1 4 calc R . .
C7B C -0.0705(5) 0.1709(4) -0.1157(3) 0.0450(14) Uani 1 4 d . . .
C8B C 0.3007(5) 0.1891(5) -0.0203(3) 0.0543(16) Uani 1 4 d . . .
C9B C 0.3487(6) 0.2528(6) 0.0383(4) 0.081(2) Uani 1 1 d . . .
H9B H 0.2973 0.2918 0.0584 0.106 Uiso 1 4 calc R . .
C10B C 0.4755(7) 0.2596(7) 0.0682(4) 0.099(3) Uani 1 4 d . . .
H10B H 0.5087 0.3053 0.1072 0.129 Uiso 1 4 calc R . .
C11B C 0.5501(7) 0.2024(8) 0.0422(5) 0.095(3) Uani 1 4 d . . .
H11B H 0.6348 0.2078 0.063 0.124 Uiso 1 4 calc R . .
C12B C 0.5032(7) 0.1364(8) -0.0143(5) 0.111(3) Uani 1 4 d . . .
H12B H 0.5557 0.0953 -0.0317 0.144 Uiso 1 4 calc R . .
C13B C 0.3769(6) 0.1292(7) -0.0469(5) 0.094(3) Uani 1 4 d . . .
H13B H 0.3447 0.084 -0.0865 0.122 Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C7A 1.981(7) . ?
Pd1 N1A 2.064(5) . ?
Pd1 N1 2.101(6) . ?
Pd1 S2 2.3259(17) . ?
Pd2 C7B 2.008(5) . ?
Pd2 N1B 2.060(4) . ?
Pd2 N2 2.103(5) . ?
Pd2 S1 2.3089(16) . ?
S1 C1 1.647(7) . ?
S2 C2 1.657(7) . ?
N1 C1 1.129(7) . ?
N2 C2 1.148(7) . ?
N1A C1A 1.284(8) . ?
N1A C8A 1.422(8) . ?
C1A C2A 1.447(9) . ?
C2A C7A 1.389(9) . ?
C2A C3A 1.394(9) . ?
C3A C4A 1.372(10) . ?
C4A C5A 1.341(11) . ?
C5A C6A 1.375(10) . ?
C6A C7A 1.388(10) . ?
C8A C9A 1.370(9) . ?
C8A C13A 1.373(9) . ?
C9A C10A 1.393(11) . ?
C10A C11A 1.360(11) . ?
C11A C12A 1.383(12) . ?
C12A C13A 1.377(10) . ?
N1B C1B 1.293(6) . ?
N1B C8B 1.434(7) . ?
C1B C2B 1.430(8) . ?
C2B C3B 1.379(7) . ?
C2B C7B 1.387(7) . ?
C3B C4B 1.391(8) . ?
C4B C5B 1.342(9) . ?
C5B C6B 1.371(8) . ?
C6B C7B 1.378(8) . ?
C8B C9B 1.349(9) . ?
C8B C13B 1.364(9) . ?
C9B C10B 1.389(9) . ?
C10B C11B 1.322(10) . ?
C11B C12B 1.343(11) . ?
C12B C13B 1.389(10) . ?
