#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062001.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_4062001
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C26 H28 O4 Pd2'
_chemical_formula_weight         617.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.3927(14)
_cell_length_b                   8.6317(5)
_cell_length_c                   23.3032(13)
_cell_measurement_temperature    173(2)
_cell_volume                     4906.1(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    3.343
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pd1 Pd 0.185872(10) 0.64039(3) 0.188298(10) 0.01935(9) Uani 1 1 d . . .
Pd2 Pd 0.173597(10) 0.49997(3) 0.073910(10) 0.01997(10) Uani 1 1 d . . .
C1 C 0.28945(14) 0.5926(4) 0.11474(15) 0.0236(6) Uani 1 1 d . . .
C2 C 0.27481(14) 0.5981(4) 0.17634(15) 0.0233(6) Uani 1 1 d . . .
H2 H 0.300(2) 0.658(6) 0.201(2) 0.028 Uiso 1 1 calc . . .
C3 C 0.25029(14) 0.4686(4) 0.20168(14) 0.0216(6) Uani 1 1 d . . .
H3 H 0.2608(19) 0.447(6) 0.242(2) 0.026 Uiso 1 1 calc . . .
C4 C 0.23429(13) 0.3329(4) 0.16648(15) 0.0210(6) Uani 1 1 d . . .
C5 C 0.23897(14) 0.3435(4) 0.10306(15) 0.0228(6) Uani 1 1 d . . .
H5 H 0.242(2) 0.245(6) 0.082(2) 0.027 Uiso 1 1 calc . . .
C6 C 0.26322(14) 0.4731(4) 0.07824(15) 0.0237(6) Uani 1 1 d . . .
H6 H 0.281(2) 0.455(6) 0.041(2) 0.028 Uiso 1 1 calc . . .
C7 C 0.21075(15) 0.8428(4) 0.08410(16) 0.0235(6) Uani 1 1 d . . .
C8 C 0.18824(16) 0.8634(4) 0.14261(16) 0.0245(7) Uani 1 1 d . . .
H8 H 0.203(2) 0.951(6) 0.165(2) 0.029 Uiso 1 1 calc . . .
C9 C 0.13421(15) 0.8257(4) 0.15317(15) 0.0252(7) Uani 1 1 d . . .
H9 H 0.115(2) 0.890(6) 0.181(2) 0.030 Uiso 1 1 calc . . .
C10 C 0.09902(15) 0.7562(4) 0.10754(16) 0.0248(7) Uani 1 1 d . . .
C11 C 0.12566(15) 0.7082(4) 0.05351(15) 0.0249(7) Uani 1 1 d . . .
H11 H 0.102(2) 0.702(6) 0.019(2) 0.030 Uiso 1 1 calc . . .
C12 C 0.18043(15) 0.7423(4) 0.04353(14) 0.0235(6) Uani 1 1 d . . .
H12 H 0.190(2) 0.754(6) 0.003(2) 0.028 Uiso 1 1 calc . . .
C13 C 0.14388(16) 0.4771(4) 0.25315(17) 0.0271(7) Uani 1 1 d . . .
H13 H 0.145(2) 0.365(6) 0.246(2) 0.033 Uiso 1 1 calc . . .
C14 C 0.15059(15) 0.5322(6) 0.31426(16) 0.0319(8) Uani 1 1 d . . .
H14 H 0.1862 0.5120 0.3327 0.038 Uiso 1 1 calc R . .
C15 C 0.09923(18) 0.4646(6) 0.34505(18) 0.0355(8) Uani 1 1 d . . .
H15A H 0.0954 0.3544 0.3379 0.043 Uiso 1 1 calc R . .
H15B H 0.1012 0.4825 0.3861 0.043 Uiso 1 1 calc R . .
C16 C 0.05147(17) 0.5573(6) 0.3169(2) 0.0372(9) Uani 1 1 d . . .
H16A H 0.0314 0.6155 0.3454 0.045 Uiso 1 1 calc R . .
H16B H 0.0263 0.4890 0.2966 0.045 Uiso 1 1 calc R . .
C17 C 0.08135(16) 0.6688(5) 0.27408(18) 0.0309(8) Uani 1 1 d . . .
H17 H 0.0604 0.7589 0.2606 0.037 Uiso 1 1 calc R . .
C18 C 0.10297(15) 0.5615(4) 0.22822(16) 0.0259(7) Uani 1 1 d . . .
H18 H 0.076(2) 0.508(6) 0.203(2) 0.031 Uiso 1 1 calc . . .
C19 C 0.13384(18) 0.7029(6) 0.30852(18) 0.0362(9) Uani 1 1 d . . .
H19A H 0.1601 0.7637 0.2871 0.043 Uiso 1 1 calc R . .
H19B H 0.1268 0.7513 0.3452 0.043 Uiso 1 1 calc R . .
C20 C 0.12117(15) 0.2806(4) 0.08516(16) 0.0267(7) Uani 1 1 d . . .
H20 H 0.117(2) 0.237(6) 0.124(2) 0.032 Uiso 1 1 calc . . .
C21 C 0.12543(18) 0.1698(5) 0.03444(19) 0.0331(8) Uani 1 1 d . . .
H21 H 0.1575 0.1016 0.0342 0.040 Uiso 1 1 calc R . .
C22 C 0.0683(2) 0.0889(5) 0.0313(2) 0.0421(10) Uani 1 1 d . . .
H22A H 0.0681 0.0061 0.0031 0.051 Uiso 1 1 calc R . .
H22B H 0.0584 0.0467 0.0683 0.051 Uiso 1 1 calc R . .
C23 C 0.0290(2) 0.2213(5) 0.0130(2) 0.0442(11) Uani 1 1 d . . .
H23A H 0.0016 0.2402 0.0420 0.053 Uiso 1 1 calc R . .
H23B H 0.0107 0.1982 -0.0232 0.053 Uiso 1 1 calc R . .
C24 C 0.06893(18) 0.3625(4) 0.00724(19) 0.0324(8) Uani 1 1 d . . .
H24 H 0.0550 0.4507 -0.0151 0.039 Uiso 1 1 calc R . .
C25 C 0.08624(15) 0.3969(4) 0.06845(17) 0.0269(7) Uani 1 1 d . . .
H25 H 0.059(2) 0.433(6) 0.095(2) 0.032 Uiso 1 1 calc . . .
C26 C 0.1196(2) 0.2827(5) -0.01622(17) 0.0363(9) Uani 1 1 d . . .
H26A H 0.1507 0.3520 -0.0195 0.044 Uiso 1 1 calc R . .
H26B H 0.1126 0.2305 -0.0524 0.044 Uiso 1 1 calc R . .
O1 O 0.32459(12) 0.6795(4) 0.09585(13) 0.0353(6) Uani 1 1 d . . .
O2 O 0.21853(12) 0.2123(3) 0.18956(12) 0.0296(5) Uani 1 1 d . . .
O3 O 0.25108(12) 0.9165(3) 0.06909(12) 0.0314(6) Uani 1 1 d . . .
O4 O 0.04940(11) 0.7441(4) 0.11347(14) 0.0351(6) Uani 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
Pd1 C3 2.180(3) . ?
Pd1 C9 2.188(3) . ?
Pd1 C8 2.201(3) . ?
Pd1 C2 2.221(3) . ?
Pd1 C13 2.315(4) . ?
Pd1 C18 2.339(4) . ?
Pd1 Pd2 2.9399(4) . ?
Pd2 C5 2.191(3) . ?
Pd2 C11 2.193(4) . ?
Pd2 C6 2.199(3) . ?
Pd2 C12 2.216(3) . ?
Pd2 C20 2.302(4) . ?
Pd2 C25 2.311(4) . ?
C1 O1 1.226(5) . ?
C1 C6 1.477(5) . ?
C1 C2 1.484(5) . ?
C2 C3 1.402(5) . ?
C3 C4 1.479(5) . ?
C4 O2 1.235(5) . ?
C4 C5 1.487(5) . ?
C5 C6 1.395(5) . ?
C7 O3 1.226(5) . ?
C7 C12 1.474(5) . ?
C7 C8 1.488(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.484(5) . ?
C10 O4 1.225(5) . ?
C10 C11 1.483(5) . ?
C11 C12 1.391(5) . ?
C13 C18 1.360(5) . ?
C13 C14 1.508(6) . ?
C14 C19 1.534(7) . ?
C14 C15 1.565(6) . ?
C15 C16 1.552(6) . ?
C16 C17 1.572(6) . ?
C17 C18 1.514(5) . ?
C17 C19 1.530(6) . ?
C20 C25 1.370(5) . ?
C20 C21 1.525(6) . ?
C21 C26 1.535(6) . ?
C21 C22 1.559(6) . ?
C22 C23 1.548(7) . ?
C23 C24 1.568(6) . ?
C24 C25 1.512(6) . ?
C24 C26 1.523(7) . ?
