#------------------------------------------------------------------------------
#$Date: 2019-10-01 13:30:45 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062055.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_4062055
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 O2 P2'
_chemical_formula_weight         808.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.336(6)
_cell_angle_beta                 104.181(6)
_cell_angle_gamma                104.852(6)
_cell_formula_units_Z            2
_cell_length_a                   10.440(3)
_cell_length_b                   10.653(3)
_cell_length_c                   15.247(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1567.0(8)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.713
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_database_code               4062055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.09140(4) 0.29030(4) 0.20283(3) 0.01907(13) Uani 1 1 d . . .
H1 H 0.0957 0.1770 0.1214 0.050 Uiso 1 1 d . . .
Cl Cl 0.1271(3) 0.4925(2) 0.31215(17) 0.0394(6) Uani 1 1 d . . .
P1 P -0.0912(2) 0.1429(2) 0.23793(16) 0.0231(6) Uani 1 1 d . . .
P2 P 0.2855(2) 0.2414(2) 0.28844(16) 0.0221(6) Uani 1 1 d . . .
O1 O -0.0451(6) 0.4158(7) 0.0614(5) 0.0417(19) Uani 1 1 d . . .
O2 O 0.2027(6) 0.4841(7) 0.0972(5) 0.0375(18) Uani 1 1 d . . .
H2 H 0.0845 0.4622 0.0795 0.050 Uiso 1 1 d . . .
C1 C -0.0618(9) 0.3290(9) 0.1123(6) 0.026(2) Uani 1 1 d . . .
C2 C -0.2088(8) 0.2584(8) 0.1003(6) 0.021(2) Uani 1 1 d . . .
C3 C -0.2405(9) 0.1619(9) 0.1540(6) 0.025(2) Uani 1 1 d . . .
C4 C -0.3756(10) 0.0960(9) 0.1458(6) 0.033(2) Uani 1 1 d . . .
H4A H -0.3967 0.0338 0.1839 0.040 Uiso 1 1 calc R . .
C5 C -0.4796(10) 0.1214(10) 0.0816(7) 0.039(3) Uani 1 1 d . . .
H5A H -0.5719 0.0754 0.0756 0.047 Uiso 1 1 calc R . .
C6 C -0.4508(10) 0.2123(11) 0.0267(7) 0.037(3) Uani 1 1 d . . .
H6A H -0.5231 0.2267 -0.0181 0.044 Uiso 1 1 calc R . .
C7 C -0.3164(9) 0.2833(10) 0.0363(6) 0.032(2) Uani 1 1 d . . .
H7A H -0.2972 0.3483 -0.0002 0.039 Uiso 1 1 calc R . .
C8 C -0.0991(10) -0.0291(9) 0.2101(7) 0.033(2) Uani 1 1 d . . .
C9 C -0.0337(10) -0.0930(11) 0.2751(7) 0.039(3) Uani 1 1 d . . .
H9A H 0.0051 -0.0496 0.3362 0.047 Uiso 1 1 calc R . .
C10 C -0.0244(12) -0.2177(12) 0.2524(11) 0.062(4) Uani 1 1 d . . .
H10A H 0.0171 -0.2601 0.2979 0.075 Uiso 1 1 calc R . .
C11 C -0.0755(13) -0.2793(12) 0.1636(12) 0.069(4) Uani 1 1 d . . .
H11A H -0.0680 -0.3640 0.1476 0.082 Uiso 1 1 calc R . .
C12 C -0.1383(13) -0.2182(13) 0.0966(10) 0.068(4) Uani 1 1 d . . .
H12A H -0.1734 -0.2608 0.0353 0.082 Uiso 1 1 calc R . .
C13 C -0.1492(11) -0.0932(10) 0.1210(7) 0.041(3) Uani 1 1 d . . .
H13A H -0.1917 -0.0515 0.0754 0.049 Uiso 1 1 calc R . .
C14 C -0.1403(9) 0.1571(10) 0.3441(6) 0.027(2) Uani 1 1 d . . .
C15 C -0.1069(10) 0.2849(10) 0.3926(7) 0.038(3) Uani 1 1 d . . .
H15A H -0.0580 0.3576 0.3718 0.045 Uiso 1 1 calc R . .
C16 C -0.1476(11) 0.3022(12) 0.4725(8) 0.050(3) Uani 1 1 d . . .
H16A H -0.1272 0.3877 0.5050 0.059 Uiso 1 1 calc R . .
C17 C -0.2164(11) 0.1975(14) 0.5041(7) 0.049(3) Uani 1 1 d . . .
H17A H -0.2414 0.2116 0.5586 0.059 Uiso 1 1 calc R . .
C18 C -0.2497(12) 0.0720(13) 0.4578(8) 0.056(3) Uani 1 1 d . . .
H18A H -0.2973 -0.0001 0.4798 0.067 Uiso 1 1 calc R . .
C19 C -0.2106(10) 0.0534(10) 0.3761(7) 0.037(3) Uani 1 1 d . . .
H19A H -0.2336 -0.0321 0.3432 0.045 Uiso 1 1 calc R . .
C20 C 0.2312(9) 0.4082(9) 0.1537(6) 0.022(2) Uani 1 1 d . . .
C21 C 0.3794(9) 0.4195(9) 0.1849(6) 0.025(2) Uani 1 1 d . . .
C22 C 0.4229(9) 0.3395(8) 0.2467(6) 0.023(2) Uani 1 1 d . . .
C23 C 0.5624(9) 0.3439(9) 0.2725(6) 0.031(2) Uani 1 1 d . . .
H23A H 0.5921 0.2885 0.3125 0.037 Uiso 1 1 calc R . .
C24 C 0.6565(10) 0.4287(10) 0.2399(7) 0.039(3) Uani 1 1 d . . .
H24A H 0.7504 0.4329 0.2593 0.047 Uiso 1 1 calc R . .
C25 C 0.6133(10) 0.5076(10) 0.1790(7) 0.040(3) Uani 1 1 d . . .
H25A H 0.6777 0.5654 0.1568 0.048 Uiso 1 1 calc R . .
C26 C 0.4767(9) 0.5014(10) 0.1510(7) 0.035(3) Uani 1 1 d . . .
H26A H 0.4477 0.5533 0.1080 0.042 Uiso 1 1 calc R . .
C27 C 0.3375(10) 0.2822(9) 0.4141(7) 0.034(3) Uani 1 1 d . . .
C28 C 0.4701(11) 0.3313(10) 0.4690(8) 0.045(3) Uani 1 1 d . . .
H28A H 0.5427 0.3507 0.4417 0.054 Uiso 1 1 calc R . .
C29 C 0.4994(13) 0.3525(10) 0.5604(7) 0.049(3) Uani 1 1 d . . .
H29A H 0.5917 0.3855 0.5963 0.058 Uiso 1 1 calc R . .
C30 C 0.3930(13) 0.3256(11) 0.6027(7) 0.046(3) Uani 1 1 d . . .
H30A H 0.4122 0.3374 0.6669 0.055 Uiso 1 1 calc R . .
C31 C 0.2586(11) 0.2810(12) 0.5470(7) 0.050(3) Uani 1 1 d . . .
H31A H 0.1849 0.2660 0.5735 0.060 Uiso 1 1 calc R . .
C32 C 0.2320(10) 0.2583(11) 0.4524(7) 0.041(3) Uani 1 1 d . . .
H32A H 0.1405 0.2263 0.4150 0.049 Uiso 1 1 calc R . .
C33 C 0.3040(9) 0.0764(9) 0.2662(7) 0.027(2) Uani 1 1 d . . .
C34 C 0.3865(10) 0.0285(10) 0.3332(7) 0.035(3) Uani 1 1 d . . .
H34A H 0.4318 0.0797 0.3915 0.042 Uiso 1 1 calc R . .
C35 C 0.4014(12) -0.0985(11) 0.3122(9) 0.052(3) Uani 1 1 d . . .
H35A H 0.4589 -0.1306 0.3566 0.063 Uiso 1 1 calc R . .
C36 C 0.3339(12) -0.1739(11) 0.2295(9) 0.050(3) Uani 1 1 d . . .
H36A H 0.3435 -0.2584 0.2163 0.060 Uiso 1 1 calc R . .
C37 C 0.2519(11) -0.1265(11) 0.1653(8) 0.048(3) Uani 1 1 d . . .
H37A H 0.2034 -0.1793 0.1079 0.057 Uiso 1 1 calc R . .
C38 C 0.2387(10) -0.0008(10) 0.1835(7) 0.039(3) Uani 1 1 d . . .
H38A H 0.1836 0.0310 0.1376 0.047 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
Ir C1 1.999(9) . ?
Ir C20 2.009(9) . ?
Ir P1 2.347(2) . ?
Ir P2 2.335(2) . ?
Ir Cl 2.485(3) . ?
Ir H1 1.6664 . ?
P1 C14 1.818(9) . ?
P1 C8 1.818(10) . ?
P1 C3 1.828(9) . ?
P2 C27 1.836(10) . ?
P2 C22 1.832(9) . ?
P2 C33 1.826(9) . ?
O1 C1 1.267(10) . ?
O1 H2 1.2642 . ?
O2 C20 1.270(9) . ?
O2 H2 1.1532 . ?
C1 C2 1.484(12) . ?
C2 C3 1.396(12) . ?
C2 C7 1.396(11) . ?
C3 C4 1.374(12) . ?
C4 C5 1.375(13) . ?
C4 H4A 0.9400 . ?
C5 C6 1.362(14) . ?
C5 H5A 0.9400 . ?
C6 C7 1.377(12) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C13 1.372(13) . ?
C8 C9 1.394(13) . ?
C9 C10 1.376(15) . ?
C9 H9A 0.9400 . ?
C10 C11 1.360(17) . ?
C10 H10A 0.9400 . ?
C11 C12 1.382(18) . ?
C11 H11A 0.9400 . ?
C12 C13 1.390(15) . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9400 . ?
C14 C15 1.402(13) . ?
C14 C19 1.362(13) . ?
C15 C16 1.397(14) . ?
C15 H15A 0.9400 . ?
C16 C17 1.361(16) . ?
C16 H16A 0.9400 . ?
C17 C18 1.368(16) . ?
C17 H17A 0.9400 . ?
C18 C19 1.416(14) . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9400 . ?
C20 C21 1.473(12) . ?
C21 C22 1.399(12) . ?
C21 C26 1.396(12) . ?
C22 C23 1.399(12) . ?
C23 C24 1.377(13) . ?
C23 H23A 0.9400 . ?
C24 C25 1.381(13) . ?
C24 H24A 0.9400 . ?
C25 C26 1.367(13) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.367(13) . ?
C27 C32 1.349(14) . ?
C28 C29 1.335(14) . ?
C28 H28A 0.9400 . ?
C29 C30 1.397(15) . ?
C29 H29A 0.9400 . ?
C30 C31 1.383(14) . ?
C30 H30A 0.9400 . ?
C31 C32 1.385(13) . ?
C31 H31A 0.9400 . ?
C32 H32A 0.9400 . ?
C33 C34 1.391(12) . ?
C33 C38 1.353(13) . ?
C34 C35 1.417(14) . ?
C34 H34A 0.9400 . ?
C35 C36 1.349(15) . ?
C35 H35A 0.9400 . ?
C36 C37 1.360(15) . ?
C36 H36A 0.9400 . ?
C37 C38 1.389(14) . ?
C37 H37A 0.9400 . ?
C38 H38A 0.9400 . ?
