#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:19:00 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061264.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_4061264
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            'C12 H21 F6 O P'
_chemical_formula_weight         326.26
_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                100.75(2)
_cell_angle_beta                 113.690(10)
_cell_angle_gamma                69.830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0820(10)
_cell_length_b                   11.1281(10)
_cell_length_c                   8.7645(10)
_cell_measurement_temperature    293(2)
_cell_volume                     760.21(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.425
_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_database_code               4061264
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
P1 P 0.30815(5) 0.17397(4) 0.35306(5) 0.02749(18) Uani 1 1 d . . .
F1 F 0.35642(15) 0.39386(11) 0.81030(14) 0.0488(3) Uani 1 1 d . . .
F2 F 0.62199(17) 0.35713(12) 0.93758(14) 0.0576(4) Uani 1 1 d . . .
F3 F 0.48579(17) 0.49596(10) 0.74973(15) 0.0516(3) Uani 1 1 d . . .
F4 F 0.82296(14) 0.24416(13) 0.77220(16) 0.0577(4) Uani 1 1 d . . .
F5 F 0.68269(15) 0.37090(12) 0.57134(17) 0.0545(4) Uani 1 1 d . . .
F6 F 0.72005(14) 0.16791(11) 0.52362(16) 0.0499(3) Uani 1 1 d . . .
O1 O 0.54820(17) 0.16399(13) 0.71894(17) 0.0374(3) Uani 1 1 d . . .
C1 C 0.3727(2) 0.31298(16) 0.4872(2) 0.0307(4) Uani 1 1 d . . .
H1A H 0.3997 0.3590 0.4232 0.037 Uiso 1 1 calc R . .
H1B H 0.2773 0.3710 0.5135 0.037 Uiso 1 1 calc R . .
C2 C 0.5253(2) 0.27728(15) 0.6527(2) 0.0307(4) Uani 1 1 d . . .
C3 C 0.4984(2) 0.38169(17) 0.7897(2) 0.0377(5) Uani 1 1 d . . .
C4 C 0.6885(2) 0.26629(18) 0.6313(2) 0.0399(5) Uani 1 1 d . . .
C5 C 0.0958(2) 0.20364(18) 0.3670(2) 0.0370(4) Uani 1 1 d . . .
C6 C 0.1381(3) 0.1716(2) 0.5450(3) 0.0512(6) Uani 1 1 d . . .
H6A H 0.0370 0.1740 0.5580 0.077 Uiso 1 1 calc R . .
H6B H 0.1864 0.2333 0.6228 0.077 Uiso 1 1 calc R . .
H6C H 0.2173 0.0875 0.5660 0.077 Uiso 1 1 calc R . .
C7 C -0.0290(3) 0.3390(2) 0.3351(3) 0.0527(6) Uani 1 1 d . . .
H7A H -0.1284 0.3432 0.3526 0.079 Uiso 1 1 calc R . .
H7B H -0.0589 0.3583 0.2222 0.079 Uiso 1 1 calc R . .
H7C H 0.0224 0.4002 0.4105 0.079 Uiso 1 1 calc R . .
C8 C 0.0087(3) 0.1083(2) 0.2457(3) 0.0543(6) Uani 1 1 d . . .
H8A H -0.0797 0.1041 0.2763 0.081 Uiso 1 1 calc R . .
H8B H 0.0896 0.0249 0.2509 0.081 Uiso 1 1 calc R . .
H8C H -0.0383 0.1364 0.1342 0.081 Uiso 1 1 calc R . .
C9 C 0.2875(2) 0.20890(17) 0.1418(2) 0.0357(4) Uani 1 1 d . . .
C10 C 0.1711(3) 0.34084(19) 0.0784(2) 0.0471(5) Uani 1 1 d . . .
H10A H 0.1787 0.3520 -0.0239 0.071 Uiso 1 1 calc R . .
H10B H 0.2046 0.4064 0.1603 0.071 Uiso 1 1 calc R . .
H10C H 0.0570 0.3469 0.0590 0.071 Uiso 1 1 calc R . .
C11 C 0.2292(3) 0.1038(2) 0.0148(2) 0.0491(5) Uani 1 1 d . . .
H11A H 0.2403 0.1095 -0.0878 0.074 Uiso 1 1 calc R . .
H11B H 0.1134 0.1148 -0.0055 0.074 Uiso 1 1 calc R . .
H11C H 0.2974 0.0212 0.0583 0.074 Uiso 1 1 calc R . .
C12 C 0.4658(3) 0.1950(2) 0.1555(3) 0.0471(5) Uani 1 1 d . . .
H12A H 0.4653 0.1994 0.0470 0.071 Uiso 1 1 calc R . .
H12B H 0.5403 0.1139 0.1997 0.071 Uiso 1 1 calc R . .
H12C H 0.5036 0.2630 0.2285 0.071 Uiso 1 1 calc R . .
H1 H 0.537(3) 0.112(2) 0.649(3) 0.053(7) 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
P1 C1 1.8740(17) . ?
P1 C9 1.8850(19) . ?
P1 C5 1.8913(19) . ?
F1 C3 1.331(2) . ?
F2 C3 1.329(2) . ?
F3 C3 1.336(2) . ?
F4 C4 1.331(2) . ?
F5 C4 1.341(2) . ?
F6 C4 1.337(2) . ?
O1 C2 1.402(2) . ?
C1 C2 1.550(2) . ?
C2 C4 1.529(3) . ?
C2 C3 1.540(3) . ?
C5 C6 1.530(3) . ?
C5 C7 1.535(3) . ?
C5 C8 1.538(3) . ?
C9 C12 1.529(3) . ?
C9 C10 1.531(3) . ?
C9 C11 1.535(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153387
