#------------------------------------------------------------------------------
#$Date: 2019-10-01 13:30:45 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062057.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_4062057
loop_
_publ_author_name
'Garralda, María A.'
'Hernández, Ricardo'
'Ibarlucea, Lourdes'
'Pinilla, Elena'
'Torres, M. Rosario'
_publ_section_title
;
 Synthesis and Characterization of Hydridoirida-β-diketones Formed
 by the Reaction of [{Ir(Cod)Cl}2] (Cod = 1,5-cyclooctadiene) with
 o-(Diphenylphosphino)benzaldehyde
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3600
_journal_page_last               3603
_journal_paper_doi               10.1021/om0301278
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C38 H30 Cl Ir O9 P2'
_chemical_formula_weight         920.21
_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                 96.1300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5945(6)
_cell_length_b                   23.0849(14)
_cell_length_c                   18.9150(12)
_cell_measurement_temperature    296(2)
_cell_volume                     4165.5(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.467
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062057
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
Ir Ir 1.08709(4) 0.333374(19) 0.02754(3) 0.04765(19) Uani 1 1 d . . .
H1 H 1.081(7) 0.399(3) 0.012(4) 0.008(19) Uiso 1 1 d . . .
P1 P 0.9305(3) 0.32648(12) -0.07642(17) 0.0474(7) Uani 1 1 d . . .
P2 P 0.9376(3) 0.34543(13) 0.11755(18) 0.0517(8) Uani 1 1 d . . .
O1 O 1.3615(8) 0.3421(4) -0.0266(5) 0.069(2) Uani 1 1 d . . .
O2 O 1.3659(8) 0.3524(4) 0.1017(5) 0.085(3) Uani 1 1 d . . .
H2 H 1.3565 0.3347 0.0364 0.050 Uiso 1 1 d . . .
C1 C 1.2321(11) 0.3343(5) -0.0437(7) 0.055(3) Uani 1 1 d . . .
C2 C 1.1941(12) 0.3222(4) -0.1205(7) 0.054(3) Uani 1 1 d . . .
C3 C 1.0489(13) 0.3162(5) -0.1459(7) 0.061(3) Uani 1 1 d . . .
C4 C 1.0093(14) 0.3036(6) -0.2171(7) 0.068(4) Uani 1 1 d . . .
H4 H 0.9147 0.3004 -0.2335 0.081 Uiso 1 1 calc R . .
C5 C 1.1086(15) 0.2959(6) -0.2635(8) 0.078(4) Uani 1 1 d . . .
H5 H 1.0820 0.2849 -0.3103 0.094 Uiso 1 1 calc R . .
C6 C 1.2508(15) 0.3047(6) -0.2397(8) 0.077(4) Uani 1 1 d . . .
H6 H 1.3183 0.3011 -0.2712 0.092 Uiso 1 1 calc R . .
C7 C 1.2904(13) 0.3185(5) -0.1695(9) 0.073(4) Uani 1 1 d . . .
H7 H 1.3845 0.3255 -0.1547 0.087 Uiso 1 1 calc R . .
C8 C 0.8234(12) 0.3877(5) -0.1073(7) 0.052(3) Uani 1 1 d . . .
C9 C 0.7271(15) 0.3825(6) -0.1677(8) 0.081(4) Uani 1 1 d . . .
H9 H 0.7160 0.3469 -0.1907 0.097 Uiso 1 1 calc R . .
C10 C 0.6495(18) 0.4284(8) -0.1934(10) 0.111(6) Uani 1 1 d . . .
H10 H 0.5839 0.4242 -0.2330 0.133 Uiso 1 1 calc R . .
C11 C 0.6689(15) 0.4816(6) -0.1600(9) 0.087(5) Uani 1 1 d . . .
H11 H 0.6193 0.5137 -0.1788 0.104 Uiso 1 1 calc R . .
C12 C 0.7582(14) 0.4875(6) -0.1009(9) 0.078(4) Uani 1 1 d . . .
H12 H 0.7681 0.5231 -0.0779 0.093 Uiso 1 1 calc R . .
C13 C 0.8361(13) 0.4399(5) -0.0743(8) 0.065(4) Uani 1 1 d . . .
H13 H 0.8977 0.4439 -0.0332 0.078 Uiso 1 1 calc R . .
C14 C 0.8090(11) 0.2646(5) -0.0861(6) 0.049(3) Uani 1 1 d . . .
C15 C 0.6725(12) 0.2697(6) -0.0684(7) 0.066(4) Uani 1 1 d . . .
H15 H 0.6388 0.3059 -0.0571 0.079 Uiso 1 1 calc R . .
C16 C 0.5866(14) 0.2221(7) -0.0674(9) 0.087(5) Uani 1 1 d . . .
H16 H 0.4946 0.2260 -0.0568 0.105 Uiso 1 1 calc R . .
C17 C 0.6387(16) 0.1697(7) -0.0820(9) 0.087(5) Uani 1 1 d . . .
H17 H 0.5814 0.1372 -0.0818 0.105 Uiso 1 1 calc R . .
C18 C 0.7728(16) 0.1634(5) -0.0971(8) 0.078(4) Uani 1 1 d . . .
H18 H 0.8058 0.1268 -0.1074 0.094 Uiso 1 1 calc R . .
C19 C 0.8601(14) 0.2101(5) -0.0973(7) 0.069(4) Uani 1 1 d . . .
H19 H 0.9534 0.2050 -0.1050 0.083 Uiso 1 1 calc R . .
C20 C 1.2379(11) 0.3457(5) 0.1107(8) 0.059(3) Uani 1 1 d . . .
C21 C 1.2068(12) 0.3537(5) 0.1819(7) 0.056(3) Uani 1 1 d . . .
C22 C 1.0637(13) 0.3563(5) 0.1957(7) 0.058(3) Uani 1 1 d . . .
C23 C 1.0331(15) 0.3665(6) 0.2645(8) 0.076(4) Uani 1 1 d . . .
H23 H 0.9397 0.3682 0.2734 0.091 Uiso 1 1 calc R . .
C24 C 1.1362(17) 0.3741(8) 0.3203(8) 0.091(5) Uani 1 1 d . . .
H24 H 1.1113 0.3826 0.3654 0.110 Uiso 1 1 calc R . .
C25 C 1.2717(18) 0.3694(7) 0.3102(9) 0.095(5) Uani 1 1 d . . .
H25 H 1.3407 0.3722 0.3485 0.114 Uiso 1 1 calc R . .
C26 C 1.3086(15) 0.3604(6) 0.2417(9) 0.080(4) Uani 1 1 d . . .
H26 H 1.4031 0.3587 0.2350 0.096 Uiso 1 1 calc R . .
C27 C 0.8308(12) 0.4124(5) 0.1112(6) 0.051(3) Uani 1 1 d . . .
C28 C 0.8901(13) 0.4641(5) 0.1307(8) 0.071(4) Uani 1 1 d . . .
H28 H 0.9826 0.4662 0.1510 0.085 Uiso 1 1 calc R . .
C29 C 0.8076(18) 0.5147(6) 0.1194(9) 0.097(5) Uani 1 1 d . . .
H29 H 0.8470 0.5506 0.1316 0.116 Uiso 1 1 calc R . .
C30 C 0.6669(15) 0.5116(7) 0.0898(9) 0.091(5) Uani 1 1 d . . .
H30 H 0.6124 0.5448 0.0830 0.109 Uiso 1 1 calc R . .
C31 C 0.6149(14) 0.4604(6) 0.0719(9) 0.082(4) Uani 1 1 d . . .
H31 H 0.5217 0.4579 0.0529 0.098 Uiso 1 1 calc R . .
C32 C 0.6943(13) 0.4092(6) 0.0805(8) 0.072(4) Uani 1 1 d . . .
H32 H 0.6553 0.3738 0.0658 0.086 Uiso 1 1 calc R . .
C33 C 0.8132(11) 0.2898(5) 0.1422(7) 0.051(3) Uani 1 1 d . . .
C34 C 0.8021(13) 0.2391(6) 0.1056(7) 0.065(3) Uani 1 1 d . . .
H34 H 0.8575 0.2321 0.0690 0.078 Uiso 1 1 calc R . .
C35 C 0.7095(14) 0.1992(6) 0.1231(9) 0.077(4) Uani 1 1 d . . .
H35 H 0.7045 0.1640 0.0989 0.093 Uiso 1 1 calc R . .
C36 C 0.6228(13) 0.2078(6) 0.1746(8) 0.074(4) Uani 1 1 d . . .
H36 H 0.5586 0.1797 0.1848 0.089 Uiso 1 1 calc R . .
C37 C 0.6328(13) 0.2582(6) 0.2103(9) 0.077(4) Uani 1 1 d . . .
H37 H 0.5748 0.2652 0.2458 0.093 Uiso 1 1 calc R . .
C38 C 0.7274(13) 0.2991(6) 0.1949(8) 0.070(4) Uani 1 1 d . . .
H38 H 0.7341 0.3336 0.2203 0.084 Uiso 1 1 calc R . .
Cl1 Cl 1.2035(4) 0.19729(14) 0.0334(2) 0.0703(9) Uani 1 1 d . . .
O3 O 1.0884(8) 0.2371(3) 0.0414(5) 0.074(3) Uani 1 1 d . . .
O4 O 1.3165(12) 0.2152(5) 0.0830(6) 0.104 Uiso 1 1 d . . .
O5 O 1.1482(15) 0.1431(6) 0.0417(7) 0.128 Uiso 1 1 d . . .
O6 O 1.2444(11) 0.2013(4) -0.0345(6) 0.094 Uiso 1 1 d . . .
O7 O 0.0575(14) 0.5007(6) 0.5886(7) 0.144 Uiso 1 1 d . . .
O8 O 0.7456(16) 0.5168(6) 0.3047(8) 0.161 Uiso 1 1 d . . .
O9 O 0.0444(14) 0.5473(6) 0.2971(7) 0.135 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
Ir C20 2.040(12) . ?
Ir C1 2.038(12) . ?
Ir O3 2.237(8) . ?
Ir P1 2.349(3) . ?
Ir P2 2.357(3) . ?
Ir H1 1.54(7) . ?
P1 C8 1.807(11) . ?
P1 C14 1.841(11) . ?
P1 C3 1.842(13) . ?
P2 C27 1.852(11) . ?
P2 C22 1.826(13) . ?
P2 C33 1.847(11) . ?
O1 C1 1.262(13) . ?
O1 H2 1.2090 . ?
O2 C20 1.267(13) . ?
O2 H2 1.2949 . ?
C1 C2 1.486(18) . ?
C2 C7 1.379(17) . ?
C2 C3 1.431(16) . ?
C3 C4 1.391(17) . ?
C4 C5 1.374(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(19) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.396(17) . ?
C8 C13 1.357(16) . ?
C9 C10 1.354(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.341(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.375(15) . ?
C14 C15 1.391(15) . ?
C15 C16 1.374(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.423(18) . ?
C21 C22 1.425(16) . ?
C21 C26 1.422(17) . ?
C22 C23 1.384(18) . ?
C23 C24 1.379(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.34(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.377(16) . ?
C27 C28 1.355(15) . ?
C28 C29 1.414(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.312(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(17) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.375(17) . ?
C33 C34 1.359(16) . ?
C34 C35 1.346(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.361(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.343(19) . ?
C36 H36 0.9300 . ?
C37 C38 1.361(17) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
Cl1 O6 1.386(11) . ?
Cl1 O5 1.374(13) . ?
Cl1 O4 1.418(11) . ?
Cl1 O3 1.457(8) . ?
