#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:19:00 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061276.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_4061276
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            'C16 H27 O2 P'
_chemical_formula_weight         282.35
_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                96.420(2)
_cell_angle_beta                 102.508(2)
_cell_angle_gamma                104.220(2)
_cell_formula_units_Z            4
_cell_length_a                   8.1314(7)
_cell_length_b                   14.1976(12)
_cell_length_c                   15.3965(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1656.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.132
_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               4061276
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 0.72135(5) 0.11666(3) 0.76952(3) 0.02464(11) Uani 1 1 d . . .
O1 O 0.53932(16) 0.28113(8) 0.71854(8) 0.0372(3) Uani 1 1 d . . .
O2 O 0.51320(16) -0.05294(8) 0.63912(8) 0.0380(3) Uani 1 1 d . . .
C1 C 0.5266(2) 0.11408(12) 0.68007(10) 0.0265(3) Uani 1 1 d . . .
C2 C 0.4526(2) 0.19245(12) 0.66364(11) 0.0300(3) Uani 1 1 d . . .
C3 C 0.3021(2) 0.18028(14) 0.59519(12) 0.0368(4) Uani 1 1 d . . .
H3A H 0.2548 0.2329 0.5863 0.044 Uiso 1 1 calc R . .
C4 C 0.2241(2) 0.08931(15) 0.54084(13) 0.0421(4) Uani 1 1 d . . .
H4A H 0.1235 0.0810 0.4950 0.051 Uiso 1 1 calc R . .
C5 C 0.2916(2) 0.01020(14) 0.55283(12) 0.0373(4) Uani 1 1 d . . .
H5A H 0.2380 -0.0506 0.5152 0.045 Uiso 1 1 calc R . .
C6 C 0.4412(2) 0.02271(12) 0.62214(11) 0.0302(3) Uani 1 1 d . . .
C7 C 0.4756(2) 0.36437(13) 0.70498(14) 0.0402(4) Uani 1 1 d . . .
H7A H 0.5567 0.4223 0.7439 0.060 Uiso 1 1 calc R . .
H7B H 0.3636 0.3542 0.7188 0.060 Uiso 1 1 calc R . .
H7C H 0.4634 0.3729 0.6431 0.060 Uiso 1 1 calc R . .
C8 C 0.4366(3) -0.14603(13) 0.58026(13) 0.0442(5) Uani 1 1 d . . .
H8A H 0.4983 -0.1924 0.6005 0.066 Uiso 1 1 calc R . .
H8B H 0.4443 -0.1384 0.5200 0.066 Uiso 1 1 calc R . .
H8C H 0.3157 -0.1699 0.5807 0.066 Uiso 1 1 calc R . .
C9 C 0.6362(2) 0.12070(12) 0.87444(11) 0.0289(3) Uani 1 1 d . . .
C10 C 0.4954(2) 0.02121(14) 0.85851(13) 0.0388(4) Uani 1 1 d . . .
H10A H 0.4558 0.0136 0.9124 0.058 Uiso 1 1 calc R . .
H10B H 0.5444 -0.0316 0.8436 0.058 Uiso 1 1 calc R . .
H10C H 0.3981 0.0196 0.8097 0.058 Uiso 1 1 calc R . .
C11 C 0.7870(2) 0.12271(13) 0.95502(11) 0.0352(4) Uani 1 1 d . . .
H11A H 0.7426 0.1138 1.0073 0.053 Uiso 1 1 calc R . .
H11B H 0.8746 0.1850 0.9670 0.053 Uiso 1 1 calc R . .
H11C H 0.8381 0.0705 0.9411 0.053 Uiso 1 1 calc R . .
C12 C 0.5530(2) 0.20302(14) 0.89698(13) 0.0394(4) Uani 1 1 d . . .
H12A H 0.5151 0.1958 0.9513 0.059 Uiso 1 1 calc R . .
H12B H 0.4540 0.1990 0.8482 0.059 Uiso 1 1 calc R . .
H12C H 0.6377 0.2659 0.9055 0.059 Uiso 1 1 calc R . .
C13 C 0.9021(2) 0.23284(12) 0.77501(11) 0.0303(3) Uani 1 1 d . . .
C14 C 1.0722(2) 0.20338(14) 0.80972(13) 0.0396(4) Uani 1 1 d . . .
H14A H 1.1719 0.2585 0.8151 0.059 Uiso 1 1 calc R . .
H14B H 1.0762 0.1490 0.7679 0.059 Uiso 1 1 calc R . .
H14C H 1.0741 0.1843 0.8677 0.059 Uiso 1 1 calc R . .
C15 C 0.9146(2) 0.32879(12) 0.83565(13) 0.0389(4) Uani 1 1 d . . .
H15A H 1.0144 0.3794 0.8320 0.058 Uiso 1 1 calc R . .
H15B H 0.9271 0.3183 0.8970 0.058 Uiso 1 1 calc R . .
H15C H 0.8100 0.3487 0.8160 0.058 Uiso 1 1 calc R . .
C16 C 0.8942(2) 0.25013(14) 0.67783(12) 0.0401(4) Uani 1 1 d . . .
H16A H 1.0007 0.2970 0.6764 0.060 Uiso 1 1 calc R . .
H16B H 0.7963 0.2753 0.6565 0.060 Uiso 1 1 calc R . .
H16C H 0.8807 0.1889 0.6398 0.060 Uiso 1 1 calc R . .
P21 P 0.08193(5) 0.40362(3) 0.26559(3) 0.02360(10) Uani 1 1 d . . .
O21 O 0.23798(17) 0.43626(9) 0.11898(8) 0.0373(3) Uani 1 1 d . . .
O22 O 0.06831(16) 0.18248(8) 0.28067(8) 0.0332(3) Uani 1 1 d . . .
C21 C 0.1504(2) 0.30959(11) 0.19966(10) 0.0247(3) Uani 1 1 d . . .
C22 C 0.2229(2) 0.33983(12) 0.12883(11) 0.0268(3) Uani 1 1 d . . .
C23 C 0.2735(2) 0.27561(13) 0.07135(11) 0.0307(4) Uani 1 1 d . . .
H23A H 0.3193 0.2970 0.0243 0.037 Uiso 1 1 calc R . .
C24 C 0.2545(2) 0.17978(13) 0.08550(12) 0.0346(4) Uani 1 1 d . . .
H24A H 0.2878 0.1366 0.0473 0.042 Uiso 1 1 calc R . .
C25 C 0.1876(2) 0.14653(12) 0.15462(11) 0.0322(4) Uani 1 1 d . . .
H25A H 0.1774 0.0819 0.1638 0.039 Uiso 1 1 calc R . .
C26 C 0.1353(2) 0.21113(12) 0.21084(10) 0.0269(3) Uani 1 1 d . . .
C27 C 0.3213(3) 0.47281(14) 0.05272(13) 0.0445(5) Uani 1 1 d . . .
H27A H 0.3242 0.5409 0.0535 0.067 Uiso 1 1 calc R . .
H27B H 0.2571 0.4353 -0.0059 0.067 Uiso 1 1 calc R . .
H27C H 0.4389 0.4669 0.0657 0.067 Uiso 1 1 calc R . .
C28 C 0.0207(3) 0.07968(12) 0.28479(13) 0.0380(4) Uani 1 1 d . . .
H28A H -0.0413 0.0686 0.3308 0.057 Uiso 1 1 calc R . .
H28B H 0.1247 0.0579 0.2989 0.057 Uiso 1 1 calc R . .
H28C H -0.0532 0.0434 0.2275 0.057 Uiso 1 1 calc R . .
C29 C 0.1550(2) 0.39827(12) 0.39017(10) 0.0276(3) Uani 1 1 d . . .
C30 C 0.3373(2) 0.38055(14) 0.40629(12) 0.0374(4) Uani 1 1 d . . .
H30A H 0.3915 0.3938 0.4700 0.056 Uiso 1 1 calc R . .
H30B H 0.4086 0.4236 0.3766 0.056 Uiso 1 1 calc R . .
H30C H 0.3257 0.3132 0.3824 0.056 Uiso 1 1 calc R . .
C31 C 0.0385(2) 0.32726(13) 0.43434(11) 0.0339(4) Uani 1 1 d . . .
H31A H 0.0928 0.3365 0.4978 0.051 Uiso 1 1 calc R . .
H31B H 0.0235 0.2605 0.4070 0.051 Uiso 1 1 calc R . .
H31C H -0.0738 0.3402 0.4260 0.051 Uiso 1 1 calc R . .
C32 C 0.1790(2) 0.50458(13) 0.43694(12) 0.0352(4) Uani 1 1 d . . .
H32A H 0.2271 0.5109 0.5007 0.053 Uiso 1 1 calc R . .
H32B H 0.0674 0.5186 0.4265 0.053 Uiso 1 1 calc R . .
H32C H 0.2574 0.5503 0.4127 0.053 Uiso 1 1 calc R . .
C33 C -0.1652(2) 0.35983(12) 0.22238(11) 0.0281(3) Uani 1 1 d . . .
C34 C -0.2426(2) 0.42907(15) 0.27443(13) 0.0405(4) Uani 1 1 d . . .
H34A H -0.3648 0.4170 0.2456 0.061 Uiso 1 1 calc R . .
H34B H -0.1819 0.4963 0.2749 0.061 Uiso 1 1 calc R . .
H34D H -0.2297 0.4172 0.3354 0.061 Uiso 1 1 calc R . .
C35 C -0.1985(2) 0.37632(13) 0.12394(11) 0.0355(4) Uani 1 1 d . . .
H35A H -0.3224 0.3609 0.0979 0.053 Uiso 1 1 calc R . .
H35D H -0.1495 0.3343 0.0902 0.053 Uiso 1 1 calc R . .
H35B H -0.1443 0.4440 0.1222 0.053 Uiso 1 1 calc R . .
C36 C -0.2581(2) 0.25235(13) 0.22287(13) 0.0367(4) Uani 1 1 d . . .
H36D H -0.3822 0.2404 0.1995 0.055 Uiso 1 1 calc R . .
H36A H -0.2344 0.2396 0.2836 0.055 Uiso 1 1 calc R . .
H36B H -0.2160 0.2095 0.1858 0.055 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
P1 C1 1.8499(16) . ?
P1 C9 1.8907(17) . ?
P1 C13 1.9006(17) . ?
O1 C2 1.366(2) . ?
O1 C7 1.4205(19) . ?
O2 C6 1.368(2) . ?
O2 C8 1.428(2) . ?
C1 C6 1.411(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.377(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.393(2) . ?
C9 C12 1.531(2) . ?
C9 C11 1.536(2) . ?
C9 C10 1.541(2) . ?
C13 C15 1.531(2) . ?
C13 C16 1.533(2) . ?
C13 C14 1.545(2) . ?
P21 C21 1.8517(15) . ?
P21 C33 1.8930(16) . ?
P21 C29 1.8970(16) . ?
O21 C22 1.3728(19) . ?
O21 C27 1.419(2) . ?
O22 C26 1.3642(19) . ?
O22 C28 1.4276(19) . ?
C21 C26 1.406(2) . ?
C21 C22 1.408(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.378(2) . ?
C24 C25 1.374(2) . ?
C25 C26 1.395(2) . ?
C29 C31 1.529(2) . ?
C29 C30 1.537(2) . ?
C29 C32 1.545(2) . ?
C33 C36 1.529(2) . ?
C33 C34 1.533(2) . ?
C33 C35 1.536(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11226077
