#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:19:00 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061267.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_4061267
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
_publ_section_title
;
 Rare Organometallic Complex of Divalent, Four-Coordinate Iridium:
 Synthesis, Structural Characterization, and First Insights into Reactivity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6031
_journal_page_last               6041
_journal_paper_doi               10.1021/om049444k
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C24 H43 F12 Ir O2 P2'
_chemical_formula_weight         845.72
_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                 105.1486(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4912(8)
_cell_length_b                   21.647(2)
_cell_length_c                   15.9761(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3168.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.773
_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               4061267
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
Ir1 Ir 0.114206(10) 0.136438(4) 0.354397(6) 0.01990(4) Uani 1 1 d . . .
P1 P 0.15412(7) 0.22474(3) 0.43492(4) 0.02102(13) Uani 1 1 d . . .
P2 P 0.07649(7) 0.04202(3) 0.28088(4) 0.02384(14) Uani 1 1 d . . .
F1 F 0.5045(2) 0.13572(8) 0.49545(13) 0.0453(5) Uani 1 1 d . . .
F2 F 0.6052(2) 0.12939(9) 0.39091(15) 0.0553(5) Uani 1 1 d . . .
F3 F 0.64658(18) 0.20852(10) 0.47595(14) 0.0541(5) Uani 1 1 d . . .
F4 F 0.5392(2) 0.20853(9) 0.26625(13) 0.0524(5) Uani 1 1 d . . .
F5 F 0.5369(2) 0.29048(9) 0.34116(14) 0.0514(5) Uani 1 1 d . . .
F6 F 0.3427(2) 0.26141(9) 0.24712(12) 0.0500(5) Uani 1 1 d . . .
F7 F 0.0411(3) 0.11512(11) 0.02510(14) 0.0710(7) Uani 1 1 d . . .
F8 F 0.0814(2) 0.16138(9) 0.14803(13) 0.0479(5) Uani 1 1 d . . .
F9 F 0.2332(3) 0.17070(10) 0.07093(16) 0.0729(7) Uani 1 1 d . . .
F10 F 0.1828(2) 0.00718(11) 0.01828(13) 0.0652(6) Uani 1 1 d . . .
F11 F 0.3778(3) -0.00792(12) 0.11974(17) 0.0758(7) Uani 1 1 d . . .
F12 F 0.3638(3) 0.07000(12) 0.03492(15) 0.0776(8) Uani 1 1 d . . .
O1 O 0.31485(19) 0.15619(9) 0.33267(12) 0.0268(4) Uani 1 1 d . . .
O2 O 0.3537(2) 0.09231(10) 0.20405(14) 0.0379(5) Uani 1 1 d . . .
C1 C 0.4089(3) 0.20206(12) 0.37621(17) 0.0246(5) Uani 1 1 d . . .
C2 C 0.3436(3) 0.24589(12) 0.43408(18) 0.0247(5) Uani 1 1 d . . .
H2A H 0.3441 0.2879 0.4130 0.030 Uiso 1 1 calc R . .
H2B H 0.4053 0.2447 0.4930 0.030 Uiso 1 1 calc R . .
C3 C 0.5430(3) 0.16908(15) 0.4343(2) 0.0367(7) Uani 1 1 d . . .
C4 C 0.4582(3) 0.24069(14) 0.3074(2) 0.0350(7) Uani 1 1 d . . .
C5 C 0.0423(3) 0.29367(13) 0.3861(2) 0.0325(6) Uani 1 1 d . . .
C6 C 0.0652(4) 0.30266(17) 0.2961(2) 0.0527(9) Uani 1 1 d . . .
H6A H -0.0047 0.3319 0.2644 0.079 Uiso 1 1 calc R . .
H6B H 0.0525 0.2639 0.2659 0.079 Uiso 1 1 calc R . .
H6C H 0.1621 0.3178 0.3012 0.079 Uiso 1 1 calc R . .
C7 C 0.0821(5) 0.35362(15) 0.4378(3) 0.0716(14) Uani 1 1 d . . .
H7A H 0.0224 0.3867 0.4079 0.107 Uiso 1 1 calc R . .
H7B H 0.1830 0.3631 0.4437 0.107 Uiso 1 1 calc R . .
H7C H 0.0658 0.3486 0.4943 0.107 Uiso 1 1 calc R . .
C8 C -0.1211(3) 0.28078(17) 0.3743(3) 0.0488(9) Uani 1 1 d . . .
H8A H -0.1776 0.3131 0.3403 0.073 Uiso 1 1 calc R . .
H8B H -0.1413 0.2792 0.4301 0.073 Uiso 1 1 calc R . .
H8C H -0.1462 0.2419 0.3453 0.073 Uiso 1 1 calc R . .
C9 C 0.1610(3) 0.21611(13) 0.55340(18) 0.0314(6) Uani 1 1 d . . .
C10 C 0.2312(4) 0.26979(18) 0.6112(2) 0.0557(10) Uani 1 1 d . . .
H10A H 0.2369 0.2600 0.6706 0.084 Uiso 1 1 calc R . .
H10B H 0.1732 0.3063 0.5947 0.084 Uiso 1 1 calc R . .
H10C H 0.3276 0.2769 0.6047 0.084 Uiso 1 1 calc R . .
C11 C 0.0051(3) 0.20632(17) 0.5628(2) 0.0470(8) Uani 1 1 d . . .
H11A H 0.0093 0.1953 0.6216 0.071 Uiso 1 1 calc R . .
H11B H -0.0415 0.1738 0.5247 0.071 Uiso 1 1 calc R . .
H11C H -0.0499 0.2438 0.5480 0.071 Uiso 1 1 calc R . .
C12 C 0.2478(4) 0.15729(18) 0.5855(2) 0.0512(9) Uani 1 1 d . . .
H12A H 0.2440 0.1487 0.6439 0.077 Uiso 1 1 calc R . .
H12B H 0.3475 0.1630 0.5842 0.077 Uiso 1 1 calc R . .
H12C H 0.2062 0.1233 0.5487 0.077 Uiso 1 1 calc R . .
C13 C 0.1230(3) 0.03110(13) 0.17499(17) 0.0308(6) Uani 1 1 d . . .
H13A H 0.1622 -0.0103 0.1758 0.037 Uiso 1 1 calc R . .
H13B H 0.0313 0.0314 0.1304 0.037 Uiso 1 1 calc R . .
C14 C 0.2278(3) 0.07408(13) 0.14298(18) 0.0310(6) Uani 1 1 d . . .
C15 C 0.1468(4) 0.13070(15) 0.0962(2) 0.0418(8) Uani 1 1 d . . .
C16 C 0.2884(4) 0.03597(18) 0.0777(2) 0.0495(9) Uani 1 1 d . . .
C17 C -0.1240(3) 0.01833(13) 0.24602(18) 0.0329(6) Uani 1 1 d . . .
C18 C -0.2053(3) 0.06900(15) 0.1855(2) 0.0438(8) Uani 1 1 d . . .
H18A H -0.3083 0.0612 0.1718 0.066 Uiso 1 1 calc R . .
H18B H -0.1737 0.0692 0.1331 0.066 Uiso 1 1 calc R . .
H18C H -0.1848 0.1084 0.2137 0.066 Uiso 1 1 calc R . .
C19 C -0.1899(4) 0.01479(17) 0.3240(2) 0.0504(9) Uani 1 1 d . . .
H19A H -0.2923 0.0059 0.3041 0.076 Uiso 1 1 calc R . .
H19B H -0.1764 0.0536 0.3541 0.076 Uiso 1 1 calc R . .
H19C H -0.1422 -0.0173 0.3626 0.076 Uiso 1 1 calc R . .
C20 C -0.1536(4) -0.04410(15) 0.1978(2) 0.0468(8) Uani 1 1 d . . .
H20A H -0.2565 -0.0488 0.1727 0.070 Uiso 1 1 calc R . .
H20B H -0.1191 -0.0772 0.2380 0.070 Uiso 1 1 calc R . .
H20C H -0.1035 -0.0452 0.1529 0.070 Uiso 1 1 calc R . .
C21 C 0.1938(3) -0.01974(13) 0.35026(18) 0.0332(6) Uani 1 1 d . . .
C22 C 0.1640(6) -0.0212(2) 0.4396(2) 0.0834(16) Uani 1 1 d . . .
H22A H 0.2350 -0.0470 0.4776 0.125 Uiso 1 1 calc R . .
H22B H 0.0681 -0.0375 0.4346 0.125 Uiso 1 1 calc R . .
H22C H 0.1702 0.0199 0.4627 0.125 Uiso 1 1 calc R . .
C23 C 0.1777(5) -0.08510(15) 0.3141(3) 0.0607(11) Uani 1 1 d . . .
H23A H 0.2457 -0.1118 0.3526 0.091 Uiso 1 1 calc R . .
H23B H 0.1973 -0.0853 0.2581 0.091 Uiso 1 1 calc R . .
H23C H 0.0801 -0.0995 0.3088 0.091 Uiso 1 1 calc R . .
C24 C 0.3524(4) -0.00078(18) 0.3624(3) 0.0717(13) Uani 1 1 d . . .
H24A H 0.4148 -0.0289 0.4017 0.108 Uiso 1 1 calc R . .
H24B H 0.3666 0.0403 0.3857 0.108 Uiso 1 1 calc R . .
H24C H 0.3757 -0.0018 0.3074 0.108 Uiso 1 1 calc R . .
H2 H 0.330(4) 0.1163(17) 0.241(2) 0.052(11) Uiso 1 1 d . . .
H1 H 0.021(3) 0.1089(15) 0.411(2) 0.045(9) Uiso 1 1 d . . .
H1' H -0.040(4) 0.1447(15) 0.334(2) 0.055(11) 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
Ir1 O1 2.0677(17) . ?
Ir1 P1 2.2798(7) . ?
Ir1 P2 2.3378(7) . ?
P1 C2 1.860(2) . ?
P1 C5 1.879(3) . ?
P1 C9 1.886(3) . ?
P2 C13 1.872(3) . ?
P2 C21 1.900(3) . ?
P2 C17 1.908(3) . ?
F1 C3 1.340(4) . ?
F2 C3 1.334(3) . ?
F3 C3 1.340(3) . ?
F4 C4 1.330(3) . ?
F5 C4 1.341(3) . ?
F6 C4 1.333(3) . ?
F7 C15 1.347(4) . ?
F8 C15 1.334(4) . ?
F9 C15 1.326(4) . ?
F10 C16 1.340(4) . ?
F11 C16 1.333(4) . ?
F12 C16 1.333(4) . ?
O1 C1 1.394(3) . ?
O2 C14 1.388(3) . ?
C1 C3 1.541(4) . ?
C1 C4 1.548(4) . ?
C1 C2 1.561(3) . ?
C5 C6 1.521(5) . ?
C5 C7 1.532(4) . ?
C5 C8 1.538(4) . ?
C9 C10 1.525(4) . ?
C9 C12 1.530(5) . ?
C9 C11 1.541(4) . ?
C13 C14 1.543(4) . ?
C14 C15 1.533(4) . ?
C14 C16 1.554(4) . ?
C17 C18 1.531(4) . ?
C17 C19 1.536(4) . ?
C17 C20 1.544(4) . ?
C21 C23 1.521(4) . ?
C21 C24 1.523(5) . ?
C21 C22 1.526(4) . ?
