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#$Date: 2018-09-01 02:18:24 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300981.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_4300981
loop_
_publ_author_name
'Bacchi, Alessia'
'Bosetti, Elsa'
'Carcelli, Mauro'
'Pelagatti, Paolo'
'Rogolino, Dominga'
'Pelizzi, Giancarlo'
_publ_section_title
;
 "Venetian Blinds" Mechanism of Solvation/Desolvation in Palladium(II)
 Wheel-and-Axle Organic--Inorganic Diols
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              431
_journal_page_last               442
_journal_paper_doi               10.1021/ic048896m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H42 Cl2 N2 O4 Pd S2'
_chemical_formula_weight         856.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.166(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6906(3)
_cell_length_b                   18.5017(8)
_cell_length_c                   14.5046(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1982.24(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.434
_cod_duplicate_entry             4308394
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pd Pd 0.0000 0.0000 0.5000 0.03140(8) Uani 1 2 d S . .
Cl Cl 0.27042(7) -0.03723(3) 0.60271(4) 0.04864(14) Uani 1 1 d . . .
N1 N -0.1220(2) -0.09241(9) 0.52519(12) 0.0339(3) Uani 1 1 d . . .
O1 O -0.6072(2) -0.26117(9) 0.52647(14) 0.0528(4) Uani 1 1 d . . .
O2 O -0.8596(3) -0.36721(12) 0.49177(15) 0.0722(6) Uani 1 1 d . . .
S S -1.00190(9) -0.38429(4) 0.40024(6) 0.05820(17) Uani 1 1 d . . .
C1 C -0.4278(3) -0.28693(10) 0.54055(15) 0.0383(4) Uani 1 1 d . . .
C2 C -0.3138(3) -0.21887(10) 0.53802(14) 0.0340(4) Uani 1 1 d . . .
C3 C -0.3782(3) -0.15122(11) 0.55453(15) 0.0375(4) Uani 1 1 d . . .
C4 C -0.2811(3) -0.09004(11) 0.54693(15) 0.0377(4) Uani 1 1 d . . .
C5 C -0.0560(3) -0.15767(11) 0.51330(16) 0.0376(4) Uani 1 1 d . . .
C6 C -0.1465(3) -0.22079(11) 0.51854(16) 0.0393(4) Uani 1 1 d . . .
C7 C -0.4249(3) -0.33779(11) 0.45719(14) 0.0365(4) Uani 1 1 d . . .
C8 C -0.4034(3) -0.41221(11) 0.46848(17) 0.0425(5) Uani 1 1 d . . .
C9 C -0.4176(4) -0.45678(13) 0.38995(19) 0.0517(6) Uani 1 1 d . . .
C10 C -0.4533(4) -0.42764(15) 0.29860(19) 0.0561(6) Uani 1 1 d . . .
C11 C -0.4735(4) -0.35418(17) 0.28684(19) 0.0579(7) Uani 1 1 d . . .
C12 C -0.4608(3) -0.30933(13) 0.36502(16) 0.0489(5) Uani 1 1 d . . .
C13 C -0.3580(4) -0.32345(12) 0.63980(17) 0.0520(6) Uani 1 1 d . . .
C14 C -0.1814(6) -0.34165(16) 0.6785(2) 0.0714(9) Uani 1 1 d . . .
C15 C -0.1238(9) -0.37627(19) 0.7679(3) 0.1018(17) Uani 1 1 d . . .
C16 C -0.2443(11) -0.3924(2) 0.8176(3) 0.116(2) Uani 1 1 d . . .
C17 C -0.4235(12) -0.3764(2) 0.7788(3) 0.108(2) Uani 1 1 d . . .
C18 C -0.4837(7) -0.34136(17) 0.6906(2) 0.0749(10) Uani 1 1 d . . .
C19 C -0.9464(6) -0.4696(2) 0.3627(3) 0.1064(15) Uani 1 1 d . . .
H19A H -0.8261 -0.4682 0.3555 0.160 Uiso 1 1 calc R . .
H19B H -1.0307 -0.4819 0.3024 0.160 Uiso 1 1 calc R . .
H19C H -0.9522 -0.5053 0.4098 0.160 Uiso 1 1 calc R . .
C20 C -0.9605(7) -0.3302(2) 0.3091(3) 0.1042(13) Uani 1 1 d . . .
H20A H -0.9659 -0.2802 0.3255 0.156 Uiso 1 1 calc R . .
H20B H -1.0504 -0.3399 0.2497 0.156 Uiso 1 1 calc R . .
H20C H -0.8426 -0.3410 0.3023 0.156 Uiso 1 1 calc R . .
H5 H 0.031(3) -0.1582(14) 0.5012(15) 0.032(7) Uiso 1 1 d . . .
H6 H -0.483(4) -0.1479(14) 0.5665(18) 0.050(7) Uiso 1 1 d . . .
H4 H -0.322(3) -0.0451(14) 0.5589(16) 0.041(6) Uiso 1 1 d . . .
H3 H -0.094(3) -0.2616(13) 0.5044(17) 0.039(6) Uiso 1 1 d . . .
H12 H -0.477(4) -0.2552(15) 0.3536(18) 0.053(7) Uiso 1 1 d . . .
H8 H -0.373(3) -0.4303(14) 0.5325(19) 0.051(7) Uiso 1 1 d . . .
H10 H -0.462(4) -0.4582(17) 0.242(2) 0.073(9) Uiso 1 1 d . . .
H11 H -0.480(4) -0.3373(17) 0.230(2) 0.071(9) Uiso 1 1 d . . .
H9 H -0.391(4) -0.5145(17) 0.400(2) 0.068(9) Uiso 1 1 d . . .
H1O H -0.685(4) -0.2951(17) 0.511(2) 0.066(9) Uiso 1 1 d . . .
H14 H -0.102(4) -0.3355(15) 0.649(2) 0.047(8) Uiso 1 1 d . . .
H15 H -0.023(6) -0.388(2) 0.792(3) 0.095(15) Uiso 1 1 d . . .
H16 H -0.206(5) -0.418(2) 0.882(3) 0.108(13) Uiso 1 1 d . . .
H18 H -0.604(6) -0.331(2) 0.662(3) 0.100(14) Uiso 1 1 d . . .
H17 H -0.494(6) -0.389(2) 0.802(3) 0.098(15) Uiso 1 1 d . . .
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
Pd N1 2.0318(16) 3_556 ?
Pd N1 2.0318(16) . ?
Pd Cl 2.3009(5) . ?
Pd Cl 2.3009(5) 3_556 ?
N1 C5 1.340(3) . ?
N1 C4 1.346(3) . ?
O1 C1 1.420(3) . ?
O2 S 1.500(2) . ?
S C20 1.756(4) . ?
S C19 1.761(4) . ?
C1 C7 1.537(3) . ?
C1 C2 1.541(3) . ?
C1 C13 1.545(3) . ?
C2 C3 1.391(3) . ?
C2 C6 1.392(3) . ?
C3 C4 1.378(3) . ?
C5 C6 1.373(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.387(4) . ?
C13 C14 1.359(5) . ?
C13 C18 1.408(4) . ?
C14 C15 1.403(5) . ?
C15 C16 1.357(8) . ?
C16 C17 1.368(8) . ?
C17 C18 1.394(6) . ?
