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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100440.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_8100440
loop_
_publ_author_name
'Arslan, Hakan'
'VanDerveer, Donald'
'Emen, Fatih'
'Külcü, Nevzat'
_publ_section_title
;
Crystal structure of cis-bis(N,N-dimethyl-N'-4-chlorobenzoylthioureato)
palladium(II), Pd(C₁₀H₁₀ClN₂OS)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C20 H20 Cl2 N4 O2 Pd S2'
_chemical_formula_structural     'Pd(C10 H10 Cl N2 O S)2'
_chemical_formula_sum            'C20 H20 Cl2 N4 O2 Pd S2'
_chemical_formula_weight         589.82
_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                90.00
_cell_angle_beta                 97.170(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.323(4)
_cell_length_b                   8.629(3)
_cell_length_c                   21.212(7)
_cell_measurement_temperature    193(2)
_cell_volume                     2238.0(13)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.751
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H20 Cl2 N4 O2 Pd1 S2'
_cod_database_code               8100440
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.21837(2) -0.31933(3) -0.559322(13) 0.02144(16) Uani 1 4 e d . . .
S1 S 0.21450(8) -0.54629(11) -0.61080(5) 0.0262(2) Uani 1 4 e d . . .
Cl2 Cl 0.18157(9) 0.48135(12) -0.31719(5) 0.0357(3) Uani 1 4 e d . . .
S2 S 0.12227(8) -0.22445(12) -0.64767(5) 0.0278(2) Uani 1 4 e d . . .
Cl1 Cl 0.64213(9) -0.59784(13) -0.22207(5) 0.0371(3) Uani 1 4 e d . . .
O1 O 0.3144(2) -0.3991(3) -0.48166(13) 0.0280(6) Uani 1 4 e d . . .
O2 O 0.2150(2) -0.1172(3) -0.51040(13) 0.0319(7) Uani 1 4 e d . . .
N1 N 0.3762(3) -0.6404(4) -0.51489(15) 0.0221(7) Uani 1 4 e d . . .
N3 N 0.0810(3) 0.0300(4) -0.57301(15) 0.0231(7) Uani 1 4 e d . . .
N4 N -0.0186(3) 0.0040(4) -0.66859(15) 0.0251(7) Uani 1 4 e d . . .
N2 N 0.3447(3) -0.7867(4) -0.60343(16) 0.0289(8) Uani 1 4 e d . . .
C1 C 0.4357(3) -0.5437(4) -0.41174(18) 0.0211(7) Uani 1 4 e d . . .
C2 C 0.4316(3) -0.4341(4) -0.36430(19) 0.0263(8) Uani 1 4 e d . . .
H2 H 0.3852 -0.3451 -0.3723 0.032 Uiso 1 4 e calc R . .
C3 C 0.4934(3) -0.4510(5) -0.30559(19) 0.0290(9) Uani 1 4 e d . . .
H3 H 0.4900 -0.3751 -0.2728 0.035 Uiso 1 4 e calc R . .
C4 C 0.5598(3) -0.5787(5) -0.29516(18) 0.0257(8) Uani 1 4 e d . . .
C5 C 0.5662(3) -0.6908(4) -0.3418(2) 0.0262(9) Uani 1 4 e d . . .
H5 H 0.6134 -0.7789 -0.3336 0.031 Uiso 1 4 e calc R . .
C6 C 0.5044(3) -0.6735(4) -0.3991(2) 0.0240(8) Uani 1 4 e d . . .
H6 H 0.5077 -0.7507 -0.4314 0.029 Uiso 1 4 e calc R . .
C7 C 0.3683(3) -0.5246(4) -0.47492(17) 0.0209(7) Uani 1 4 e d . . .
C8 C 0.3192(3) -0.6586(4) -0.57234(19) 0.0240(8) Uani 1 4 e d . . .
C9 C 0.4286(4) -0.8937(5) -0.5740(2) 0.0401(11) Uani 1 4 e d . . .
H9A H 0.4899 -0.8357 -0.5540 0.060 Uiso 1 4 e calc R . .
H9B H 0.4521 -0.9601 -0.6060 0.060 Uiso 1 4 e calc R . .
H9C H 0.3988 -0.9555 -0.5427 0.060 Uiso 1 4 e calc R . .
C10 C 0.2927(4) -0.8264(5) -0.6670(2) 0.0355(11) Uani 1 4 e d . . .
H10A H 0.2175 -0.8528 -0.6652 0.053 Uiso 1 4 e calc R . .
H10B H 0.3298 -0.9132 -0.6829 0.053 Uiso 1 4 e calc R . .
H10C H 0.2967 -0.7393 -0.6948 0.053 Uiso 1 4 e calc R . .
C11 C 0.1633(3) 0.1223(4) -0.47270(18) 0.0231(8) Uani 1 4 e d . . .
C12 C 0.0941(3) 0.2539(5) -0.4790(2) 0.0289(9) Uani 1 4 e d . . .
H12 H 0.0427 0.2666 -0.5166 0.035 Uiso 1 4 e calc R . .
C13 C 0.1001(3) 0.3638(5) -0.4315(2) 0.0295(9) Uani 1 4 e d . . .
H13 H 0.0524 0.4522 -0.4355 0.035 Uiso 1 4 e calc R . .
C14 C 0.1760(3) 0.3452(4) -0.3780(2) 0.0242(8) Uani 1 4 e d . . .
C15 C 0.2459(3) 0.2190(5) -0.37105(19) 0.0267(8) Uani 1 4 e d . . .
H15 H 0.2985 0.2083 -0.3339 0.032 Uiso 1 4 e calc R . .
C16 C 0.2385(3) 0.1079(4) -0.41895(18) 0.0247(8) Uani 1 4 e d . . .
H16 H 0.2864 0.0198 -0.4146 0.030 Uiso 1 4 e calc R . .
C17 C 0.1539(3) 0.0002(4) -0.52298(18) 0.0224(8) Uani 1 4 e d . . .
C18 C 0.0594(3) -0.0551(4) -0.62581(17) 0.0208(7) Uani 1 4 e d . . .
C19 C -0.0579(3) -0.0732(5) -0.72842(19) 0.0301(9) Uani 1 4 e d . . .
H19A H -0.0122 -0.0452 -0.7601 0.045 Uiso 1 4 e calc R . .
H19B H -0.1318 -0.0417 -0.7422 0.045 Uiso 1 4 e calc R . .
H19C H -0.0555 -0.1834 -0.7223 0.045 Uiso 1 4 e calc R . .
C20 C -0.0655(3) 0.1565(5) -0.6580(2) 0.0293(9) Uani 1 4 e d . . .
H20A H -0.1119 0.1489 -0.6249 0.044 Uiso 1 4 e calc R . .
H20B H -0.1078 0.1914 -0.6964 0.044 Uiso 1 4 e calc R . .
H20C H -0.0077 0.2290 -0.6456 0.044 Uiso 1 4 e 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 O1 2.025(3) . ?
Pd1 O2 2.032(3) . ?
Pd1 S1 2.2399(12) . ?
Pd1 S2 2.2430(11) . ?
S1 C8 1.734(4) . ?
Cl2 C14 1.740(4) . ?
S2 C18 1.744(4) . ?
Cl1 C4 1.751(4) . ?
O1 C7 1.269(4) . ?
O2 C17 1.270(5) . ?
N1 C7 1.322(5) . ?
N1 C8 1.337(5) . ?
N3 C17 1.327(5) . ?
N3 C18 1.338(5) . ?
N4 C18 1.338(5) . ?
N4 C19 1.461(5) . ?
N4 C20 1.466(5) . ?
N2 C8 1.344(5) . ?
N2 C10 1.460(6) . ?
N2 C9 1.467(6) . ?
C1 C2 1.386(6) . ?
C1 C6 1.410(5) . ?
C1 C7 1.496(5) . ?
C2 C3 1.384(6) . ?
C2 H2 0.9600 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9600 . ?
C4 C5 1.392(6) . ?
C5 C6 1.360(6) . ?
C5 H5 0.9600 . ?
C6 H6 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9599 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9599 . ?
C11 C16 1.382(6) . ?
C11 C12 1.416(6) . ?
C11 C17 1.494(5) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9600 . ?
C13 C14 1.387(6) . ?
C13 H13 0.9600 . ?
C14 C15 1.386(6) . ?
C15 C16 1.391(6) . ?
C15 H15 0.9600 . ?
C16 H16 0.9600 . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9599 . ?
C19 H19C 0.9599 . ?
C20 H20A 0.9599 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9599 . ?
