#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/06/4060691.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_4060691
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C22 H20 I2 N2 O8 Pd, C H2 Cl2'
_chemical_formula_sum            'C23 H22 Cl2 I2 N2 O8 Pd'
_chemical_formula_weight         885.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.129(6)
_cell_angle_beta                 91.264(8)
_cell_angle_gamma                112.304(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8078(8)
_cell_length_b                   9.8873(4)
_cell_length_c                   16.573(2)
_cell_measurement_temperature    150
_cell_volume                     1456.7(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    2.019
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4060691
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I Uani 0.12400(4) 0.01336(4) 0.13354(2) 1.000 0.0238(1) . .
I2 I Uani 0.19873(4) -0.15620(4) 0.32528(2) 1.000 0.0271(1) . .
Pd1 Pd Uani 0.36788(4) 0.24076(4) 0.14362(2) 1.000 0.0150(1) . .
O1 O Uani 0.6820(4) 0.1694(4) 0.1282(2) 1.000 0.0222(12) . .
O2 O Uani 0.4915(4) -0.0520(4) 0.0971(2) 1.000 0.0259(12) . .
O3 O Uani 0.6543(4) 0.0152(4) 0.2679(2) 1.000 0.0273(12) . .
O4 O Uani 0.5697(4) 0.0614(4) 0.3899(2) 1.000 0.0269(12) . .
O5 O Uani 0.5531(4) 0.4146(5) 0.3882(3) 1.000 0.0433(14) . .
O6 O Uani 0.3204(4) 0.3838(4) 0.3556(3) 1.000 0.0325(14) . .
O7 O Uani 0.2344(4) 0.2175(4) 0.4823(2) 1.000 0.0276(12) . .
O8 O Uani 0.0271(4) 0.0646(5) 0.4018(3) 1.000 0.0395(16) . .
N1 N Uani 0.5428(4) 0.4456(4) 0.1672(3) 1.000 0.0173(12) . .
N2 N Uani 0.2879(4) 0.3593(4) 0.0750(3) 1.000 0.0172(12) . .
C1 C Uani 0.6679(5) 0.4835(6) 0.2154(3) 1.000 0.0208(16) . .
C2 C Uani 0.7685(6) 0.6288(6) 0.2375(3) 1.000 0.0246(16) . .
C3 C Uani 0.7398(6) 0.7404(6) 0.2114(4) 1.000 0.0272(17) . .
C4 C Uani 0.6113(6) 0.7020(6) 0.1618(4) 1.000 0.0303(19) . .
C5 C Uani 0.5151(6) 0.5550(5) 0.1382(3) 1.000 0.0202(16) . .
C6 C Uani 0.3791(6) 0.5041(6) 0.0831(3) 1.000 0.0202(16) . .
C7 C Uani 0.3437(6) 0.5951(6) 0.0380(4) 1.000 0.0308(19) . .
C8 C Uani 0.2175(7) 0.5371(6) -0.0148(4) 1.000 0.0323(17) . .
C9 C Uani 0.1283(6) 0.3886(6) -0.0241(3) 1.000 0.0271(17) . .
C10 C Uani 0.1664(6) 0.3038(6) 0.0230(3) 1.000 0.0222(17) . .
C11 C Uani 0.7593(6) 0.1095(6) 0.0675(4) 1.000 0.0296(17) . .
C12 C Uani 0.5477(5) 0.0721(6) 0.1378(3) 1.000 0.0196(16) . .
C13 C Uani 0.4700(5) 0.1388(5) 0.1993(3) 1.000 0.0149(14) . .
C14 C Uani 0.4746(5) 0.1237(5) 0.2775(3) 1.000 0.0177(14) . .
C15 C Uani 0.5752(6) 0.0597(6) 0.3092(3) 1.000 0.0209(16) . .
C16 C Uani 0.6584(7) -0.0056(8) 0.4241(4) 1.000 0.042(3) . .
C17 C Uani 0.3791(5) 0.1699(6) 0.3346(3) 1.000 0.0175(14) . .
C18 C Uani 0.4283(6) 0.3352(6) 0.3632(3) 1.000 0.0242(17) . .
C19 C Uani 0.3632(9) 0.5425(7) 0.3866(5) 1.000 0.055(3) . .
C20 C Uani 0.2607(5) 0.0739(5) 0.3612(3) 1.000 0.0201(14) . .
C21 C Uani 0.1587(6) 0.1168(6) 0.4162(3) 1.000 0.0221(17) . .
C22 C Uani 0.1483(7) 0.2780(8) 0.5351(4) 1.000 0.045(2) . .
Cl1 Cl Uani 1.0525(2) 0.4451(2) 0.21260(12) 1.000 0.0511(6) . .
Cl2 Cl Uani 0.9148(2) 0.3855(2) 0.36236(12) 1.000 0.0592(7) . .
C23 C Uani 0.9775(7) 0.3107(7) 0.2737(4) 1.000 0.039(2) . .
H1 H Uiso 0.6881(5) 0.4077(6) 0.2351(3) 1.000 0.0250 calc R
H2 H Uiso 0.8576(6) 0.6517(6) 0.2707(3) 1.000 0.0290 calc R
H3 H Uiso 0.8069(6) 0.8415(6) 0.2273(4) 1.000 0.0330 calc R
H4 H Uiso 0.5886(6) 0.7776(6) 0.1436(4) 1.000 0.0360 calc R
H7 H Uiso 0.4074(6) 0.6972(6) 0.0440(4) 1.000 0.0370 calc R
H8 H Uiso 0.1916(7) 0.5989(6) -0.0447(4) 1.000 0.0390 calc R
H9 H Uiso 0.0421(6) 0.3451(6) -0.0621(3) 1.000 0.0330 calc R
H10 H Uiso 0.1031(6) 0.2018(6) 0.0180(3) 1.000 0.0260 calc R
H11A H Uiso 0.8588(16) 0.1848(16) 0.0664(17) 1.000 0.0440 calc R
H11B H Uiso 0.704(2) 0.083(4) 0.0130(5) 1.000 0.0440 calc R
H11C H Uiso 0.767(4) 0.021(3) 0.0819(14) 1.000 0.0440 calc R
H16A H Uiso 0.643(4) -0.005(5) 0.4824(8) 1.000 0.0640 calc R
H16B H Uiso 0.7631(8) 0.051(3) 0.419(3) 1.000 0.0640 calc R
H16C H Uiso 0.630(4) -0.1086(18) 0.3942(19) 1.000 0.0640 calc R
H19A H Uiso 0.2746(10) 0.5658(12) 0.389(3) 1.000 0.0830 calc R
H19B H Uiso 0.430(5) 0.5988(7) 0.3501(18) 1.000 0.0830 calc R
H19C H Uiso 0.414(5) 0.5699(13) 0.4421(14) 1.000 0.0830 calc R
H22A H Uiso 0.2148(7) 0.366(3) 0.5746(19) 1.000 0.0670 calc R
H22B H Uiso 0.088(4) 0.2027(19) 0.565(2) 1.000 0.0670 calc R
H22C H Uiso 0.084(4) 0.307(5) 0.5018(5) 1.000 0.0670 calc R
H23A H Uiso 0.8940(7) 0.2241(7) 0.2412(4) 1.000 0.0470 calc R
H23B H Uiso 1.0539(7) 0.2753(7) 0.2900(4) 1.000 0.0470 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Pd1 2.5637(6) . . yes
I2 C20 2.088(5) . . yes
Pd1 N1 2.062(4) . . yes
Pd1 N2 2.100(4) . . yes
Pd1 C13 1.981(5) . . yes
Cl1 C23 1.760(7) . . yes
Cl2 C23 1.757(7) . . yes
O1 C12 1.337(7) . . yes
O1 C11 1.450(7) . . yes
O2 C12 1.201(6) . . yes
O3 C15 1.200(7) . . yes
O4 C16 1.437(8) . . yes
O4 C15 1.337(6) . . yes
O5 C18 1.192(7) . . yes
O6 C18 1.330(7) . . yes
O6 C19 1.452(8) . . yes
O7 C22 1.438(8) . . yes
O7 C21 1.327(6) . . yes
O8 C21 1.194(8) . . yes
N1 C5 1.369(7) . . yes
N1 C1 1.337(7) . . yes
N2 C10 1.325(7) . . yes
N2 C6 1.350(7) . . yes
C1 C2 1.376(8) . . no
C2 C3 1.372(8) . . no
C3 C4 1.375(9) . . no
C4 C5 1.378(8) . . no
C5 C6 1.463(8) . . no
C6 C7 1.397(8) . . no
C7 C8 1.365(9) . . no
C8 C9 1.373(8) . . no
C9 C10 1.381(8) . . no
C12 C13 1.495(7) . . no
C13 C14 1.332(7) . . no
C14 C15 1.489(8) . . no
C14 C17 1.481(7) . . no
C17 C18 1.499(8) . . no
C17 C20 1.333(7) . . no
C20 C21 1.496(8) . . no
C1 H1 0.9505 . . no
C2 H2 0.9500 . . no
C3 H3 0.9498 . . no
C4 H4 0.9497 . . no
C7 H7 0.9500 . . no
C8 H8 0.9498 . . no
C9 H9 0.9495 . . no
C10 H10 0.9500 . . no
C11 H11B 0.9828 . . no
C11 H11A 0.9803 . . no
C11 H11C 0.9753 . . no
C16 H16B 0.9793 . . no
C16 H16A 0.9806 . . no
C16 H16C 0.9805 . . no
C19 H19B 0.9819 . . no
C19 H19C 0.9784 . . no
C19 H19A 0.9798 . . no
C22 H22C 0.9808 . . no
C22 H22A 0.9803 . . no
C22 H22B 0.9788 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9901 . . no
