#------------------------------------------------------------------------------
#$Date: 2019-10-01 13:30:45 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062059.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_4062059
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            'C57 H47 Cl3 Ir O6 P3'
_chemical_formula_weight         1219.41
_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                 102.9110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5904(9)
_cell_length_b                   17.4378(11)
_cell_length_c                   20.5125(13)
_cell_measurement_temperature    296(2)
_cell_volume                     5086.9(6)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.592
_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               4062059
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
Ir1 Ir 0.336827(14) 0.307765(13) 0.066727(10) 0.02779(8) Uani 1 1 d . . .
H1 H 0.2946 0.2755 -0.0022 0.050 Uiso 1 1 d . . .
O1 O 0.4485(3) 0.4028(3) -0.0052(2) 0.0487(12) Uani 1 1 d . . .
H2 H 0.4912 0.3489 0.0196 0.050 Uiso 1 1 d . . .
P1 P 0.18846(10) 0.37079(9) 0.04343(7) 0.0327(3) Uani 1 1 d . . .
C1 C 0.3730(4) 0.3974(3) 0.0141(3) 0.0328(13) Uani 1 1 d . . .
P2 P 0.29729(11) 0.18335(9) 0.10025(8) 0.0346(3) Uani 1 1 d . . .
O2 O 0.5190(3) 0.2818(3) 0.0306(2) 0.0500(12) Uani 1 1 d . . .
C2 C 0.3052(4) 0.4605(4) -0.0101(3) 0.0351(13) Uani 1 1 d . . .
P3 P 0.41224(11) 0.36951(9) 0.17237(7) 0.0322(3) Uani 1 1 d . . .
C3 C 0.2143(4) 0.4568(4) -0.0005(3) 0.0376(14) Uani 1 1 d . . .
C4 C 0.1502(5) 0.5140(4) -0.0254(4) 0.0523(18) Uani 1 1 d . . .
H4 H 0.0888 0.5104 -0.0198 0.063 Uiso 1 1 calc R . .
C5 C 0.1768(5) 0.5759(5) -0.0583(4) 0.060(2) Uani 1 1 d . . .
H5 H 0.1330 0.6138 -0.0753 0.072 Uiso 1 1 calc R . .
C6 C 0.2685(5) 0.5825(4) -0.0664(3) 0.0542(18) Uani 1 1 d . . .
H6 H 0.2871 0.6258 -0.0867 0.065 Uiso 1 1 calc R . .
C7 C 0.3312(4) 0.5246(4) -0.0443(3) 0.0434(15) Uani 1 1 d . . .
H7 H 0.3916 0.5275 -0.0518 0.052 Uiso 1 1 calc R . .
C8 C 0.0925(4) 0.3302(4) -0.0212(3) 0.0377(14) Uani 1 1 d . . .
C9 C -0.0004(5) 0.3356(5) -0.0176(4) 0.0536(18) Uani 1 1 d . . .
H9 H -0.0153 0.3560 0.0207 0.064 Uiso 1 1 calc R . .
C10 C -0.0733(6) 0.3107(5) -0.0704(5) 0.069(2) Uani 1 1 d . . .
H10 H -0.1357 0.3132 -0.0667 0.083 Uiso 1 1 calc R . .
C11 C -0.0507(6) 0.2826(5) -0.1280(4) 0.068(2) Uani 1 1 d . . .
H11 H -0.0980 0.2663 -0.1636 0.082 Uiso 1 1 calc R . .
C12 C 0.0408(6) 0.2790(6) -0.1321(4) 0.074(3) Uani 1 1 d . . .
H12 H 0.0552 0.2609 -0.1712 0.089 Uiso 1 1 calc R . .
C13 C 0.1130(5) 0.3014(5) -0.0798(4) 0.058(2) Uani 1 1 d . . .
H13 H 0.1751 0.2973 -0.0837 0.070 Uiso 1 1 calc R . .
C14 C 0.1290(4) 0.4032(4) 0.1083(3) 0.0380(14) Uani 1 1 d . . .
C15 C 0.0833(5) 0.3492(4) 0.1399(3) 0.0481(17) Uani 1 1 d . . .
H15 H 0.0810 0.2982 0.1262 0.058 Uiso 1 1 calc R . .
C16 C 0.0408(5) 0.3705(5) 0.1918(4) 0.065(2) Uani 1 1 d . . .
H16 H 0.0095 0.3343 0.2121 0.077 Uiso 1 1 calc R . .
C17 C 0.0460(6) 0.4459(6) 0.2126(4) 0.077(3) Uani 1 1 d . . .
H17 H 0.0186 0.4604 0.2476 0.092 Uiso 1 1 calc R . .
C18 C 0.0907(6) 0.4992(5) 0.1825(4) 0.074(3) Uani 1 1 d . . .
H18 H 0.0931 0.5500 0.1968 0.089 Uiso 1 1 calc R . .
C19 C 0.1333(5) 0.4783(4) 0.1300(4) 0.0559(19) Uani 1 1 d . . .
H19 H 0.1644 0.5149 0.1099 0.067 Uiso 1 1 calc R . .
C20 C 0.4561(4) 0.2521(4) 0.0569(3) 0.0353(13) Uani 1 1 d . . .
C21 C 0.4728(4) 0.1702(4) 0.0749(3) 0.0384(14) Uani 1 1 d . . .
C22 C 0.4033(4) 0.1296(4) 0.0978(3) 0.0421(15) Uani 1 1 d . . .
C23 C 0.4181(5) 0.0526(4) 0.1155(4) 0.0544(18) Uani 1 1 d . . .
H23 H 0.3726 0.0256 0.1314 0.065 Uiso 1 1 calc R . .
C24 C 0.5000(6) 0.0165(5) 0.1096(4) 0.066(2) Uani 1 1 d . . .
H24 H 0.5084 -0.0352 0.1203 0.079 Uiso 1 1 calc R . .
C25 C 0.5678(6) 0.0553(5) 0.0887(4) 0.072(2) Uani 1 1 d . . .
H25 H 0.6228 0.0299 0.0859 0.086 Uiso 1 1 calc R . .
C26 C 0.5575(5) 0.1334(4) 0.0711(4) 0.0555(19) Uani 1 1 d . . .
H26 H 0.6051 0.1599 0.0573 0.067 Uiso 1 1 calc R . .
C27 C 0.2078(4) 0.1345(4) 0.0359(3) 0.0411(15) Uani 1 1 d . . .
C28 C 0.1143(5) 0.1483(5) 0.0296(4) 0.0551(19) Uani 1 1 d . . .
H28 H 0.0951 0.1833 0.0580 0.066 Uiso 1 1 calc R . .
C29 C 0.0457(6) 0.1102(5) -0.0195(4) 0.074(3) Uani 1 1 d . . .
H29 H -0.0179 0.1175 -0.0214 0.089 Uiso 1 1 calc R . .
C30 C 0.0743(7) 0.0624(6) -0.0644(4) 0.080(3) Uani 1 1 d . . .
H30 H 0.0298 0.0385 -0.0978 0.095 Uiso 1 1 calc R . .
C31 C 0.1684(6) 0.0498(5) -0.0600(4) 0.073(3) Uani 1 1 d . . .
H31 H 0.1873 0.0171 -0.0904 0.088 Uiso 1 1 calc R . .
C32 C 0.2356(5) 0.0854(4) -0.0107(3) 0.0543(18) Uani 1 1 d . . .
H32 H 0.2991 0.0767 -0.0084 0.065 Uiso 1 1 calc R . .
C33 C 0.2749(4) 0.1537(4) 0.1811(3) 0.0398(14) Uani 1 1 d . . .
C34 C 0.3511(5) 0.1479(4) 0.2358(3) 0.0465(16) Uani 1 1 d . . .
H34 H 0.4116 0.1582 0.2305 0.056 Uiso 1 1 calc R . .
C35 C 0.3368(6) 0.1269(4) 0.2981(4) 0.059(2) Uani 1 1 d . . .
H35 H 0.3880 0.1237 0.3343 0.071 Uiso 1 1 calc R . .
C36 C 0.2497(7) 0.1109(5) 0.3069(4) 0.066(2) Uani 1 1 d . . .
H36 H 0.2415 0.0955 0.3486 0.079 Uiso 1 1 calc R . .
C37 C 0.1737(6) 0.1174(5) 0.2545(4) 0.071(2) Uani 1 1 d . . .
H37 H 0.1139 0.1071 0.2610 0.085 Uiso 1 1 calc R . .
C38 C 0.1848(5) 0.1391(5) 0.1919(4) 0.0555(19) Uani 1 1 d . . .
H38 H 0.1323 0.1440 0.1568 0.067 Uiso 1 1 calc R . .
C39 C 0.3894(4) 0.4737(3) 0.1764(3) 0.0359(13) Uani 1 1 d . . .
C40 C 0.4165(5) 0.5230(4) 0.1292(3) 0.0427(15) Uani 1 1 d . . .
H40 H 0.4463 0.5029 0.0974 0.051 Uiso 1 1 calc R . .
C41 C 0.3991(5) 0.6002(4) 0.1302(4) 0.0514(17) Uani 1 1 d . . .
H41 H 0.4172 0.6321 0.0990 0.062 Uiso 1 1 calc R . .
C42 C 0.3552(6) 0.6309(4) 0.1771(4) 0.066(2) Uani 1 1 d . . .
H42 H 0.3427 0.6832 0.1770 0.079 Uiso 1 1 calc R . .
C43 C 0.3299(6) 0.5840(4) 0.2238(4) 0.068(2) Uani 1 1 d . . .
H43 H 0.3009 0.6047 0.2558 0.082 Uiso 1 1 calc R . .
C44 C 0.3475(5) 0.5053(4) 0.2234(3) 0.0544(18) Uani 1 1 d . . .
H44 H 0.3306 0.4741 0.2556 0.065 Uiso 1 1 calc R . .
C45 C 0.5421(4) 0.3649(4) 0.1920(3) 0.0345(13) Uani 1 1 d . . .
C46 C 0.5979(5) 0.4277(4) 0.2129(3) 0.0497(17) Uani 1 1 d . . .
H46 H 0.5703 0.4755 0.2145 0.060 Uiso 1 1 calc R . .
C47 C 0.6951(5) 0.4205(5) 0.2314(4) 0.063(2) Uani 1 1 d . . .
H47 H 0.7321 0.4636 0.2448 0.076 Uiso 1 1 calc R . .
C48 C 0.7371(5) 0.3493(5) 0.2301(4) 0.061(2) Uani 1 1 d . . .
H48 H 0.8021 0.3445 0.2434 0.074 Uiso 1 1 calc R . .
C49 C 0.6822(5) 0.2859(5) 0.2092(4) 0.0533(18) Uani 1 1 d . . .
H49 H 0.7098 0.2383 0.2067 0.064 Uiso 1 1 calc R . .
C50 C 0.5852(5) 0.2937(4) 0.1920(3) 0.0454(16) Uani 1 1 d . . .
H50 H 0.5480 0.2504 0.1802 0.055 Uiso 1 1 calc R . .
C51 C 0.3880(5) 0.3363(4) 0.2505(3) 0.0373(14) Uani 1 1 d . . .
C52 C 0.4560(5) 0.3233(4) 0.3088(3) 0.0453(16) Uani 1 1 d . . .
H52 H 0.5191 0.3258 0.3071 0.054 Uiso 1 1 calc R . .
C53 C 0.4338(6) 0.3072(4) 0.3680(4) 0.062(2) Uani 1 1 d . . .
H53 H 0.4812 0.2983 0.4058 0.074 Uiso 1 1 calc R . .
C54 C 0.3410(7) 0.3041(4) 0.3722(4) 0.067(2) Uani 1 1 d . . .
H54 H 0.3259 0.2941 0.4130 0.080 Uiso 1 1 calc R . .
C55 C 0.2710(6) 0.3155(4) 0.3163(4) 0.062(2) Uani 1 1 d . . .
H55 H 0.2084 0.3136 0.3193 0.075 Uiso 1 1 calc R . .
C56 C 0.2935(5) 0.3298(4) 0.2550(4) 0.0508(17) Uani 1 1 d . . .
H56 H 0.2457 0.3352 0.2167 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.11376(15) 0.66666(14) 0.34900(11) 0.0677(5) Uiso 1 1 d . . .
O3 O 0.2060(5) 0.6339(4) 0.3673(3) 0.097 Uiso 1 1 d . . .
O4 O 0.0849(8) 0.6997(6) 0.3963(6) 0.166 Uiso 1 1 d . . .
O5 O 0.0969(6) 0.7045(4) 0.2904(4) 0.113 Uiso 1 1 d . . .
O6 O 0.0526(7) 0.6027(6) 0.3400(5) 0.171 Uiso 1 1 d . . .
C57 C 0.2224 0.8661 0.0307 0.110 Uiso 1 1 d . . .
H57A H 0.1708 0.8322 0.0111 0.131 Uiso 1 1 calc R A 1
H57B H 0.2408 0.8951 -0.0046 0.131 Uiso 1 1 calc R A 1
Cl2A Cl 0.1894 0.9307 0.0937 0.078 Uiso 0.50 1 d P B 1
Cl3A Cl 0.3172 0.8144 0.0772 0.100 Uiso 0.50 1 d P B 1
Cl2B Cl 0.2322 0.8910 0.1122 0.118 Uiso 0.50 1 d P B 2
Cl3B Cl 0.2950 0.7799 0.0361 0.100 Uiso 0.50 1 d P B 2
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
Ir1 C1 2.036(6) . ?
Ir1 C20 2.041(6) . ?
Ir1 P1 2.3790(15) . ?
Ir1 P2 2.3852(16) . ?
Ir1 P3 2.4496(15) . ?
Ir1 H1 1.5185 . ?
O1 C1 1.253(6) . ?
O1 H2 1.1791 . ?
P1 C3 1.831(6) . ?
P1 C14 1.833(6) . ?
P1 C8 1.841(6) . ?
C1 C2 1.489(8) . ?
P2 C22 1.818(6) . ?
P2 C27 1.844(7) . ?
P2 C33 1.834(6) . ?
O2 C20 1.274(7) . ?
O2 H2 1.2417 . ?
C2 C3 1.386(8) . ?
C2 C7 1.415(8) . ?
P3 C51 1.811(6) . ?
P3 C45 1.849(6) . ?
P3 C39 1.853(6) . ?
C3 C4 1.384(9) . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.377(9) . ?
C8 C13 1.398(9) . ?
C9 C10 1.406(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.379(9) . ?
C14 C15 1.395(9) . ?
C15 C16 1.397(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.361(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.482(9) . ?
C21 C22 1.402(9) . ?
C21 C26 1.410(8) . ?
C22 C23 1.394(9) . ?
C23 C24 1.380(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.363(9) . ?
C27 C32 1.409(9) . ?
C28 C29 1.416(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.396(9) . ?
C33 C38 1.405(9) . ?
C34 C35 1.390(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.352(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.365(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.368(8) . ?
C39 C40 1.415(8) . ?
C40 C41 1.371(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.371(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.374(9) . ?
C45 C50 1.392(9) . ?
C46 C47 1.389(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.388(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.387(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.392(9) . ?
C51 C56 1.407(9) . ?
C52 C53 1.355(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
Cl1 O4 1.279(11) . ?
Cl1 O5 1.345(8) . ?
Cl1 O6 1.414(11) . ?
Cl1 O3 1.433(7) . ?
C57 Cl2B 1.7012 . ?
C57 Cl3A 1.7445 . ?
C57 Cl3B 1.8276 . ?
C57 Cl2A 1.8579 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
