#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178524 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062861.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_4062861
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C28 H30 Cl2 O2 Pd2'
_chemical_formula_weight         682.28
_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                 115.8670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            10
_cell_length_a                   10.8809(5)
_cell_length_b                   11.6299(5)
_cell_length_c                   11.3255(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1289.58(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    6.220
_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      'P 21/c'
_cod_database_code               4062861
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 0.068304(12) 0.061344(11) 0.162336(11) 0.01922(6) Uani 1 1 d . . .
C1 C 0.25730(18) 0.14595(17) 0.28231(17) 0.0244(3) Uani 1 1 d . . .
H1 H 0.326(3) 0.157(2) 0.249(2) 0.029 Uiso 1 1 calc . . .
C2 C 0.25184(19) 0.04240(16) 0.34108(18) 0.0232(3) Uani 1 1 d . . .
H2 H 0.316(2) -0.019(2) 0.348(2) 0.028 Uiso 1 1 calc . . .
C3 C 0.2267(2) 0.07192(15) 0.46012(18) 0.0234(3) Uani 1 1 d . . .
H3 H 0.1924 0.0099 0.4963 0.028 Uiso 1 1 calc R . .
C4 C 0.35345(19) 0.13484(18) 0.55535(18) 0.0276(4) Uani 1 1 d . . .
C5 C 0.3583(2) 0.23863(18) 0.49600(19) 0.0285(4) Uani 1 1 d . . .
C6 C 0.23436(19) 0.24092(16) 0.36315(18) 0.0249(3) Uani 1 1 d . . .
H6 H 0.2064 0.3162 0.3209 0.030 Uiso 1 1 calc R . .
C7 C 0.12976(18) 0.17643(15) 0.39920(17) 0.0218(3) Uani 1 1 d . . .
C8 C -0.00098(18) 0.14380(15) 0.27921(16) 0.0209(3) Uani 1 1 d . . .
C9 C -0.0804(2) 0.24879(17) 0.20380(19) 0.0295(4) Uani 1 1 d . . .
H9A H -0.1639 0.2244 0.1321 0.044 Uiso 1 1 calc R . .
H9B H -0.0263 0.2907 0.1704 0.044 Uiso 1 1 calc R . .
H9C H -0.1009 0.2973 0.2614 0.044 Uiso 1 1 calc R . .
C10 C -0.0900(2) 0.06397(16) 0.3148(2) 0.0267(4) Uani 1 1 d . . .
H10A H -0.1191 0.1029 0.3730 0.040 Uiso 1 1 calc R . .
H10B H -0.0387 -0.0033 0.3573 0.040 Uiso 1 1 calc R . .
H10C H -0.1686 0.0418 0.2365 0.040 Uiso 1 1 calc R . .
C11 C 0.4502(2) 0.1082(2) 0.6804(2) 0.0377(5) Uani 1 1 d . . .
H11 H 0.4466 0.0391 0.7202 0.045 Uiso 1 1 calc R . .
C12 C 0.5536(2) 0.1881(2) 0.7450(2) 0.0457(6) Uani 1 1 d . . .
H12 H 0.6197 0.1723 0.8294 0.055 Uiso 1 1 calc R . .
C13 C 0.5594(2) 0.2899(3) 0.6860(3) 0.0469(6) Uani 1 1 d . . .
H13 H 0.6298 0.3414 0.7309 0.056 Uiso 1 1 calc R . .
C14 C 0.4609(2) 0.3174(2) 0.5594(2) 0.0382(5) Uani 1 1 d . . .
H14 H 0.4647 0.3864 0.5195 0.046 Uiso 1 1 calc R . .
Cl1 Cl -0.15535(4) 0.01845(4) -0.00596(4) 0.02824(10) Uani 1 1 d . . .
O1 O 0.09855(16) 0.23159(13) 0.49470(14) 0.0323(3) Uani 1 1 d . . .
H1A H 0.1008 0.3015 0.4866 0.048 Uiso 1 1 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 C8 2.0275(16) . ?
Pd1 C1 2.1460(18) . ?
Pd1 C2 2.1464(18) . ?
Pd1 Cl1 2.3993(5) . ?
Pd1 Cl1 2.5216(5) 3 ?
C1 C2 1.390(3) . ?
C1 C6 1.523(3) . ?
C2 C3 1.527(3) . ?
C3 C4 1.518(3) . ?
C3 C7 1.559(2) . ?
C4 C11 1.382(3) . ?
C4 C5 1.394(3) . ?
C5 C14 1.379(3) . ?
C5 C6 1.521(3) . ?
C6 C7 1.559(2) . ?
C7 O1 1.420(2) . ?
C7 C8 1.526(2) . ?
C8 C10 1.518(2) . ?
C8 C9 1.524(2) . ?
C11 C12 1.396(4) . ?
C12 C13 1.373(4) . ?
C13 C14 1.403(4) . ?
Cl1 Pd1 2.5216(5) 3 ?
