#------------------------------------------------------------------------------
#$Date: 2018-08-16 18:56:10 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060960.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_4060960
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Fish, Brian M.'
_publ_section_title
;
 Synthesis and Structural Characterization of a Series of Novel
 Polyaromatic Ligands Containing Pyrene and Related Biscyclometalated
 Iridium(III) Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1461
_journal_page_last               1471
_journal_paper_doi               10.1021/om0510775
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C18 H40 Cl2 O P2 Pd2'
_chemical_formula_weight         618.14
_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                 110.881(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4000(15)
_cell_length_b                   11.3999(11)
_cell_length_c                   15.4278(15)
_cell_measurement_temperature    173(2)
_cell_volume                     2530.6(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.622
_cod_duplicate_entry             4074985
_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/n'
_cod_database_code               4060960
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
Pd1 Pd 0.543250(12) 0.463873(16) 0.115983(12) 0.02494(6) Uani 1 1 d . . .
P1 P 0.61349(4) 0.25559(5) 0.26273(4) 0.02467(13) Uani 1 1 d . . .
Cl1 Cl 0.41869(4) 0.58882(7) 0.01172(4) 0.03786(15) Uani 1 1 d . . .
O1 O 0.37395(12) 0.37272(16) 0.32990(12) 0.0326(4) Uani 1 1 d . . .
C1 C 0.65061(15) 0.3708(2) 0.20225(16) 0.0273(5) Uani 1 1 d . . .
H1A H 0.6856 0.3352 0.1661 0.033 Uiso 1 1 calc R . .
H1B H 0.6932 0.4246 0.2484 0.033 Uiso 1 1 calc R . .
Pd2 Pd 0.493547(11) 0.324503(15) 0.297401(11) 0.02271(6) Uani 1 1 d . . .
Cl2 Cl 0.51266(4) 0.51875(5) 0.24634(4) 0.03159(13) Uani 1 1 d . . .
P2 P 0.36979(4) 0.25269(6) 0.37310(4) 0.02818(13) Uani 1 1 d . . .
C2 C 0.46138(18) 0.1734(2) 0.3539(2) 0.0339(6) Uani 1 1 d . . .
H2A H 0.4396 0.1080 0.3092 0.041 Uiso 1 1 calc R . .
H2B H 0.5110 0.1472 0.4116 0.041 Uiso 1 1 calc R . .
C3 C 0.58107(19) 0.1286(2) 0.17845(19) 0.0363(6) Uani 1 1 d . . .
C4 C 0.5800(3) 0.0119(3) 0.2276(3) 0.0544(8) Uani 1 1 d . . .
H4A H 0.5509 -0.0487 0.1812 0.082 Uiso 1 1 calc R . .
H4B H 0.5446 0.0212 0.2687 0.082 Uiso 1 1 calc R . .
H4C H 0.6439 -0.0113 0.2641 0.082 Uiso 1 1 calc R . .
C5 C 0.6475(2) 0.1160(3) 0.1246(2) 0.0485(7) Uani 1 1 d . . .
H5A H 0.6314 0.0454 0.0859 0.073 Uiso 1 1 calc R . .
H5B H 0.7115 0.1096 0.1685 0.073 Uiso 1 1 calc R . .
H5C H 0.6419 0.1851 0.0851 0.073 Uiso 1 1 calc R . .
C6 C 0.4838(2) 0.1550(3) 0.1098(2) 0.0467(7) Uani 1 1 d . . .
H6A H 0.4653 0.0941 0.0619 0.070 Uiso 1 1 calc R . .
H6B H 0.4837 0.2315 0.0808 0.070 Uiso 1 1 calc R . .
H6C H 0.4398 0.1564 0.1427 0.070 Uiso 1 1 calc R . .
C7 C 0.72036(17) 0.2293(2) 0.36972(18) 0.0347(6) Uani 1 1 d . . .
C8 C 0.80820(18) 0.2193(3) 0.3457(2) 0.0459(7) Uani 1 1 d . . .
H8A H 0.8628 0.2152 0.4031 0.069 Uiso 1 1 calc R . .
H8B H 0.8133 0.2881 0.3098 0.069 Uiso 1 1 calc R . .
H8C H 0.8049 0.1481 0.3090 0.069 Uiso 1 1 calc R . .
C9 C 0.7135(2) 0.1214(3) 0.4264(3) 0.0653(11) Uani 1 1 d . . .
H9A H 0.7678 0.1186 0.4840 0.098 Uiso 1 1 calc R . .
H9B H 0.7115 0.0502 0.3902 0.098 Uiso 1 1 calc R . .
H9C H 0.6568 0.1266 0.4413 0.098 Uiso 1 1 calc R . .
C10 C 0.7276(2) 0.3364(3) 0.43108(19) 0.0462(7) Uani 1 1 d . . .
H10A H 0.7859 0.3330 0.4846 0.069 Uiso 1 1 calc R . .
H10B H 0.6750 0.3373 0.4527 0.069 Uiso 1 1 calc R . .
H10C H 0.7266 0.4078 0.3954 0.069 Uiso 1 1 calc R . .
C11 C 0.3964(2) 0.2751(3) 0.49857(18) 0.0394(6) Uani 1 1 d . . .
C12 C 0.3313(3) 0.3713(5) 0.5109(3) 0.0913(17) Uani 1 1 d . . .
H12A H 0.3510 0.3933 0.5765 0.137 Uiso 1 1 calc R . .
H12B H 0.2674 0.3416 0.4900 0.137 Uiso 1 1 calc R . .
H12C H 0.3341 0.4403 0.4740 0.137 Uiso 1 1 calc R . .
C13 C 0.4947(2) 0.3252(3) 0.5370(2) 0.0557(9) Uani 1 1 d . . .
H13A H 0.5083 0.3517 0.6010 0.083 Uiso 1 1 calc R . .
H13B H 0.4996 0.3917 0.4988 0.083 Uiso 1 1 calc R . .
H13C H 0.5394 0.2645 0.5361 0.083 Uiso 1 1 calc R . .
C14 C 0.3927(5) 0.1646(4) 0.5506(3) 0.123(3) Uani 1 1 d . . .
H14A H 0.4125 0.1819 0.6171 0.184 Uiso 1 1 calc R . .
H14B H 0.4343 0.1058 0.5401 0.184 Uiso 1 1 calc R . .
H14C H 0.3290 0.1343 0.5285 0.184 Uiso 1 1 calc R . .
C15 C 0.25765(19) 0.1811(3) 0.31062(19) 0.0391(6) Uani 1 1 d . . .
C16 C 0.2502(3) 0.1727(4) 0.2082(2) 0.0669(11) Uani 1 1 d . . .
H16A H 0.1916 0.1343 0.1717 0.100 Uiso 1 1 calc R . .
H16B H 0.3024 0.1268 0.2043 0.100 Uiso 1 1 calc R . .
H16C H 0.2518 0.2517 0.1838 0.100 Uiso 1 1 calc R . .
C17 C 0.2536(2) 0.0569(3) 0.3475(3) 0.0555(9) Uani 1 1 d . . .
H17A H 0.2024 0.0133 0.3024 0.083 Uiso 1 1 calc R . .
H17B H 0.2433 0.0618 0.4065 0.083 Uiso 1 1 calc R . .
H17C H 0.3124 0.0163 0.3570 0.083 Uiso 1 1 calc R . .
C18 C 0.1765(2) 0.2573(3) 0.3143(2) 0.0528(8) Uani 1 1 d . . .
H18A H 0.1179 0.2268 0.2702 0.079 Uiso 1 1 calc R . .
H18B H 0.1853 0.3383 0.2978 0.079 Uiso 1 1 calc R . .
H18C H 0.1746 0.2553 0.3771 0.079 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 C1 2.015(2) . ?
Pd1 Cl2 2.3093(6) . ?
Pd1 Cl1 2.3258(6) 3_665 ?
Pd1 Cl1 2.4691(6) . ?
P1 C1 1.817(2) . ?
P1 C3 1.890(3) . ?
P1 C7 1.894(2) . ?
P1 Pd2 2.2404(6) . ?
Cl1 Pd1 2.3258(6) 3_665 ?
O1 P2 1.5334(19) . ?
O1 Pd2 2.1456(17) . ?
Pd2 C2 2.069(3) . ?
Pd2 Cl2 2.4033(7) . ?
Pd2 P2 2.6931(6) . ?
P2 C2 1.787(3) . ?
P2 C15 1.842(3) . ?
P2 C11 1.848(3) . ?
C3 C6 1.525(4) . ?
C3 C4 1.534(4) . ?
C3 C5 1.537(4) . ?
C7 C10 1.525(4) . ?
C7 C8 1.529(4) . ?
C7 C9 1.535(4) . ?
C11 C14 1.505(5) . ?
C11 C13 1.526(4) . ?
C11 C12 1.544(5) . ?
C15 C17 1.535(4) . ?
C15 C18 1.540(4) . ?
C15 C16 1.545(4) . ?
