#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:19:00 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061269.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_4061269
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            'C33 H30 Cl F12 Ir N2 O2'
_chemical_formula_weight         942.24
_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                100.636(3)
_cell_angle_beta                 98.217(3)
_cell_angle_gamma                94.766(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8837(15)
_cell_length_b                   11.9141(16)
_cell_length_c                   13.6025(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1704.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.836
_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 
;
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4061269
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
Ir1 Ir 0.880529(7) 0.205168(6) 0.273859(5) 0.01770(3) Uani 1 1 d . . .
F1 F 0.41274(18) 0.51435(17) 0.10177(15) 0.0542(5) Uani 1 1 d . . .
O1 O 1.02826(17) 0.33434(15) 0.25089(14) 0.0278(3) Uani 1 1 d . . .
H1 H 1.078(3) 0.314(3) 0.215(3) 0.041(9) Uiso 1 1 d . . .
N1 N 0.83444(17) 0.18307(16) 0.11956(14) 0.0209(4) Uani 1 1 d . . .
Cl1 Cl 1.04021(5) 0.07312(5) 0.26157(4) 0.02518(11) Uani 1 1 d . . .
C1 C 1.0247(3) 0.4553(2) 0.2592(2) 0.0347(5) Uani 1 1 d . . .
H1A H 0.9895 0.4853 0.3181 0.052 Uiso 1 1 calc R . .
H1B H 0.9744 0.4697 0.1998 0.052 Uiso 1 1 calc R . .
H1C H 1.1080 0.4923 0.2653 0.052 Uiso 1 1 calc R . .
F2 F 0.4152(3) 0.5842(3) 0.25487(17) 0.0977(11) Uani 1 1 d . . .
C2 C 0.8779(2) 0.1051(2) 0.05169(17) 0.0287(5) Uani 1 1 d . . .
H2A H 0.9216 0.0486 0.0747 0.034 Uiso 1 1 calc R . .
F3 F 0.5430(2) 0.6566(2) 0.1733(3) 0.1161(14) Uani 1 1 d . . .
C3 C 0.8598(2) 0.1062(2) -0.05068(18) 0.0326(5) Uani 1 1 d . . .
H3A H 0.8908 0.0508 -0.0952 0.039 Uiso 1 1 calc R . .
F4 F 0.64651(19) 0.44945(16) 0.50459(12) 0.0493(5) Uani 1 1 d . . .
C4 C 0.7955(2) 0.1897(2) -0.08728(17) 0.0294(5) Uani 1 1 d . . .
F5 F 0.83825(16) 0.42850(13) 0.49348(11) 0.0384(4) Uani 1 1 d . . .
C5 C 0.7500(2) 0.2691(2) -0.01697(17) 0.0271(5) Uani 1 1 d . . .
H5A H 0.7065 0.3264 -0.0387 0.033 Uiso 1 1 calc R . .
F6 F 0.70189(15) 0.28032(13) 0.46874(12) 0.0351(3) Uani 1 1 d . . .
C6 C 0.7689(2) 0.26415(19) 0.08563(16) 0.0217(4) Uani 1 1 d . . .
F7 F 0.55808(18) -0.11591(16) 0.54830(13) 0.0483(4) Uani 1 1 d . . .
C7 C 0.7198(2) 0.33870(19) 0.16548(16) 0.0224(4) Uani 1 1 d . . .
F8 F 0.60581(19) -0.25831(15) 0.44583(18) 0.0575(5) Uani 1 1 d . . .
C8 C 0.6376(2) 0.4159(2) 0.14034(18) 0.0291(5) Uani 1 1 d . . .
H8A H 0.6189 0.4246 0.0735 0.035 Uiso 1 1 calc R . .
F9 F 0.44005(16) -0.18067(17) 0.40590(14) 0.0509(5) Uani 1 1 d . . .
C9 C 0.5834(2) 0.4802(2) 0.21501(19) 0.0297(5) Uani 1 1 d . . .
F10 F 0.67311(18) -0.03016(16) 0.08588(12) 0.0475(4) Uani 1 1 d . . .
C10 C 0.6123(2) 0.4672(2) 0.31422(18) 0.0262(5) Uani 1 1 d . . .
H10A H 0.5760 0.5100 0.3644 0.031 Uiso 1 1 calc R . .
F11 F 0.48834(17) -0.05128(17) 0.12171(13) 0.0548(5) Uani 1 1 d . . .
C11 C 0.6956(2) 0.39034(19) 0.33970(16) 0.0216(4) Uani 1 1 d . . .
F12 F 0.57958(14) 0.11777(14) 0.13372(12) 0.0388(4) Uani 1 1 d . . .
C12 C 0.7535(2) 0.32158(18) 0.26716(16) 0.0200(4) Uani 1 1 d . . .
C13 C 0.7772(3) 0.1940(3) -0.19826(19) 0.0442(7) Uani 1 1 d . . .
H13A H 0.7258 0.2533 -0.2103 0.066 Uiso 1 1 calc R . .
H13B H 0.7372 0.1212 -0.2371 0.066 Uiso 1 1 calc R . .
H13C H 0.8569 0.2101 -0.2182 0.066 Uiso 1 1 calc R . .
C14 C 0.4915(3) 0.5605(3) 0.1865(2) 0.0433(7) Uani 1 1 d . . .
C15 C 0.7199(2) 0.3858(2) 0.45059(18) 0.0279(5) Uani 1 1 d . . .
N16 N 0.95094(17) 0.22836(15) 0.42407(13) 0.0195(3) Uani 1 1 d . . .
C17 C 1.0491(2) 0.3052(2) 0.47084(17) 0.0250(4) Uani 1 1 d . . .
H17A H 1.0788 0.3597 0.4364 0.030 Uiso 1 1 calc R . .
C18 C 1.1072(2) 0.3059(2) 0.56784(17) 0.0264(5) Uani 1 1 d . . .
H18A H 1.1736 0.3613 0.5984 0.032 Uiso 1 1 calc R . .
C19 C 1.0664(2) 0.2237(2) 0.62020(16) 0.0242(4) Uani 1 1 d . . .
C20 C 0.9666(2) 0.1428(2) 0.57057(16) 0.0230(4) Uani 1 1 d . . .
H20A H 0.9378 0.0857 0.6026 0.028 Uiso 1 1 calc R . .
C21 C 0.9096(2) 0.14715(18) 0.47294(16) 0.0198(4) Uani 1 1 d . . .
C22 C 0.8022(2) 0.06996(18) 0.41312(16) 0.0199(4) Uani 1 1 d . . .
C23 C 0.7386(2) -0.00927(19) 0.45727(17) 0.0233(4) Uani 1 1 d . . .
H23A H 0.7678 -0.0174 0.5229 0.028 Uiso 1 1 calc R . .
C24 C 0.6317(2) -0.0755(2) 0.40262(18) 0.0252(4) Uani 1 1 d . . .
C25 C 0.5902(2) -0.0636(2) 0.30452(18) 0.0262(5) Uani 1 1 d . . .
H25A H 0.5182 -0.1082 0.2680 0.031 Uiso 1 1 calc R . .
C26 C 0.6544(2) 0.0139(2) 0.25960(17) 0.0233(4) Uani 1 1 d . . .
C27 C 0.7638(2) 0.08565(18) 0.31232(16) 0.0194(4) Uani 1 1 d . . .
C28 C 1.1287(2) 0.2213(2) 0.72602(18) 0.0320(5) Uani 1 1 d . . .
H28A H 1.2168 0.2438 0.7326 0.048 Uiso 1 1 calc R . .
H28B H 1.1154 0.1449 0.7387 0.048 Uiso 1 1 calc R . .
H28C H 1.0937 0.2736 0.7741 0.048 Uiso 1 1 calc R . .
C29 C 0.5594(2) -0.1574(2) 0.4502(2) 0.0328(5) Uani 1 1 d . . .
C30 C 0.6000(2) 0.0135(2) 0.15121(19) 0.0335(5) Uani 1 1 d . . .
C31 C 1.0996(4) 0.3770(4) 0.0055(3) 0.0597(9) Uani 1 1 d . . .
H31A H 1.0853 0.3753 -0.0661 0.090 Uiso 1 1 calc R . .
H31B H 1.1372 0.4520 0.0409 0.090 Uiso 1 1 calc R . .
H31C H 1.0214 0.3599 0.0276 0.090 Uiso 1 1 calc R . .
C32 C 1.1845(3) 0.2899(3) 0.0276(3) 0.0554(8) Uani 1 1 d . . .
H32A H 1.1452 0.2134 -0.0048 0.066 Uiso 1 1 calc R . .
H32B H 1.2616 0.3036 0.0014 0.066 Uiso 1 1 calc R . .
O33 O 1.21066(19) 0.2989(2) 0.13584(17) 0.0458(5) Uani 1 1 d . . .
C34 C 1.3099(4) 0.2345(4) 0.1654(3) 0.0636(10) Uiso 1 1 d . . .
H34A H 1.3831 0.2560 0.1369 0.076 Uiso 1 1 calc R . .
H34B H 1.2847 0.1530 0.1407 0.076 Uiso 1 1 calc R . .
C35 C 1.3391(3) 0.2602(5) 0.2778(4) 0.0853(16) Uani 1 1 d . . .
H35A H 1.4103 0.2230 0.2993 0.128 Uiso 1 1 calc R . .
H35B H 1.2686 0.2324 0.3052 0.128 Uiso 1 1 calc R . .
H35C H 1.3573 0.3417 0.3017 0.128 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
Ir1 C27 2.020(2) . ?
Ir1 N16 2.0366(18) . ?
Ir1 C12 2.042(2) . ?
Ir1 N1 2.0492(18) . ?
Ir1 O1 2.2274(17) . ?
Ir1 Cl1 2.4421(6) . ?
F1 C14 1.330(3) . ?
O1 C1 1.429(3) . ?
N1 C2 1.349(3) . ?
N1 C6 1.357(3) . ?
F2 C14 1.340(4) . ?
C2 C3 1.381(3) . ?
F3 C14 1.287(4) . ?
C3 C4 1.388(4) . ?
F4 C15 1.348(3) . ?
C4 C5 1.391(3) . ?
C4 C13 1.505(3) . ?
F5 C15 1.350(3) . ?
C5 C6 1.394(3) . ?
F6 C15 1.329(3) . ?
C6 C7 1.464(3) . ?
F7 C29 1.337(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.436(3) . ?
F8 C29 1.337(3) . ?
C8 C9 1.387(3) . ?
F9 C29 1.335(3) . ?
C9 C10 1.381(3) . ?
C9 C14 1.501(3) . ?
F10 C30 1.340(3) . ?
C10 C11 1.395(3) . ?
F11 C30 1.350(3) . ?
C11 C12 1.417(3) . ?
C11 C15 1.505(3) . ?
F12 C30 1.338(3) . ?
N16 C17 1.347(3) . ?
N16 C21 1.353(3) . ?
C17 C18 1.377(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.393(3) . ?
C19 C28 1.507(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.465(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.426(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.383(3) . ?
C24 C29 1.497(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.422(3) . ?
C26 C30 1.507(3) . ?
C31 C32 1.489(5) . ?
C32 O33 1.442(4) . ?
O33 C34 1.430(4) . ?
C34 C35 1.486(6) . ?
