#------------------------------------------------------------------------------
#$Date: 2018-08-20 01:19:00 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061280.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_4061280
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            'C18 H29 Ir0.5 O3 P'
_chemical_formula_weight         420.48
_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                 100.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0060(10)
_cell_length_b                   12.0664(13)
_cell_length_c                   17.0127(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1817.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.536
_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_original_formula_sum        'C18 H29 Ir0.50 O3 P'
_cod_database_code               4061280
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 0.0000 0.0000 0.0000 0.02335(5) Uani 1 2 d S . .
P1 P 0.10292(8) 0.17163(6) 0.04450(4) 0.02750(15) Uani 1 1 d . . .
O1 O -0.0662(2) 0.00011(14) 0.10607(11) 0.0256(4) Uani 1 1 d . . .
O2 O -0.1813(2) 0.08589(16) -0.04754(11) 0.0306(4) Uani 1 1 d . . .
O10 O 0.1968(2) 0.33477(17) 0.18578(12) 0.0390(5) Uani 1 1 d . . .
C1 C 0.0687(3) 0.1692(2) 0.14578(15) 0.0262(5) Uani 1 1 d . . .
C2 C -0.0260(3) 0.0814(2) 0.15964(15) 0.0245(5) Uani 1 1 d . . .
C3 C -0.0865(3) 0.0777(2) 0.23075(16) 0.0262(6) Uani 1 1 d . . .
C4 C -0.0413(3) 0.1589(2) 0.28699(16) 0.0309(6) Uani 1 1 d . . .
H4A H -0.0779 0.1564 0.3347 0.037 Uiso 1 1 calc R . .
C5 C 0.0567(3) 0.2446(2) 0.27596(16) 0.0311(6) Uani 1 1 d . . .
H5A H 0.0870 0.2965 0.3161 0.037 Uiso 1 1 calc R . .
C6 C 0.1079(3) 0.2511(2) 0.20452(17) 0.0293(6) Uani 1 1 d . . .
C7 C -0.2005(3) -0.0108(2) 0.24087(17) 0.0300(6) Uani 1 1 d . . .
H7A H -0.2595 -0.0257 0.1876 0.036 Uiso 1 1 calc R . .
C8 C -0.3121(4) 0.0252(3) 0.2930(2) 0.0474(9) Uani 1 1 d . . .
H8A H -0.3571 0.0945 0.2737 0.071 Uiso 1 1 calc R . .
H8B H -0.2602 0.0339 0.3471 0.071 Uiso 1 1 calc R . .
H8C H -0.3894 -0.0300 0.2910 0.071 Uiso 1 1 calc R . .
C9 C -0.1281(4) -0.1193(3) 0.2716(2) 0.0500(9) Uani 1 1 d . . .
H9A H -0.0573 -0.1418 0.2388 0.075 Uiso 1 1 calc R . .
H9B H -0.2047 -0.1751 0.2698 0.075 Uiso 1 1 calc R . .
H9C H -0.0764 -0.1100 0.3258 0.075 Uiso 1 1 calc R . .
C10 C 0.2312(3) 0.4249(3) 0.24068(19) 0.0378(7) Uani 1 1 d . . .
H10A H 0.2922 0.4782 0.2193 0.057 Uiso 1 1 calc R . .
H10B H 0.2853 0.3975 0.2908 0.057 Uiso 1 1 calc R . .
H10C H 0.1391 0.4593 0.2488 0.057 Uiso 1 1 calc R . .
C11 C -0.0489(4) 0.2643(3) -0.00984(17) 0.0350(7) Uani 1 1 d . . .
C12 C -0.1909(3) 0.1923(2) -0.01354(18) 0.0330(6) Uani 1 1 d . . .
H12A H -0.2106 0.1833 0.0403 0.040 Uiso 1 1 calc R . .
H12B H -0.2762 0.2312 -0.0444 0.040 Uiso 1 1 calc R . .
C13 C -0.0239(4) 0.2854(3) -0.09549(18) 0.0463(8) Uani 1 1 d . . .
H13A H -0.1143 0.3156 -0.1268 0.069 Uiso 1 1 calc R . .
H13B H 0.0005 0.2168 -0.1188 0.069 Uiso 1 1 calc R . .
H13C H 0.0577 0.3369 -0.0944 0.069 Uiso 1 1 calc R . .
C14 C -0.0714(4) 0.3713(3) 0.0340(2) 0.0475(8) Uani 1 1 d . . .
H14A H -0.1518 0.4133 0.0029 0.071 Uiso 1 1 calc R . .
H14B H 0.0201 0.4139 0.0416 0.071 Uiso 1 1 calc R . .
H14C H -0.0966 0.3540 0.0850 0.071 Uiso 1 1 calc R . .
C15 C 0.3023(3) 0.2062(3) 0.03721(17) 0.0367(7) Uani 1 1 d . . .
C16 C 0.3370(4) 0.1502(3) -0.03812(19) 0.0451(8) Uani 1 1 d . . .
H16A H 0.4396 0.1655 -0.0430 0.068 Uiso 1 1 calc R . .
H16B H 0.2700 0.1783 -0.0842 0.068 Uiso 1 1 calc R . .
H16C H 0.3233 0.0716 -0.0344 0.068 Uiso 1 1 calc R . .
C17 C 0.3352(4) 0.3307(3) 0.03273(19) 0.0453(8) Uani 1 1 d . . .
H17A H 0.4399 0.3414 0.0303 0.068 Uiso 1 1 calc R . .
H17B H 0.3125 0.3670 0.0793 0.068 Uiso 1 1 calc R . .
H17C H 0.2738 0.3616 -0.0142 0.068 Uiso 1 1 calc R . .
C18 C 0.4019(3) 0.1529(3) 0.10985(18) 0.0416(7) Uani 1 1 d . . .
H18A H 0.5060 0.1591 0.1048 0.062 Uiso 1 1 calc R . .
H18B H 0.3756 0.0761 0.1127 0.062 Uiso 1 1 calc R . .
H18C H 0.3865 0.1901 0.1576 0.062 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 O2 1.9779(19) . ?
Ir1 O2 1.9779(19) 3 ?
Ir1 O1 2.0011(18) 3 ?
Ir1 O1 2.0012(18) . ?
Ir1 P1 2.3377(7) 3 ?
Ir1 P1 2.3378(7) . ?
P1 C1 1.805(3) . ?
P1 C15 1.870(3) . ?
P1 C11 1.874(3) . ?
O1 C2 1.343(3) . ?
O2 C12 1.417(3) . ?
O10 C6 1.362(3) . ?
O10 C10 1.430(3) . ?
C1 C6 1.404(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.416(4) . ?
C3 C4 1.378(4) . ?
C3 C7 1.513(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.378(4) . ?
C7 C9 1.513(4) . ?
C7 C8 1.519(4) . ?
C11 C14 1.523(4) . ?
C11 C13 1.536(4) . ?
C11 C12 1.538(4) . ?
C15 C18 1.530(4) . ?
C15 C16 1.531(4) . ?
C15 C17 1.535(4) . ?
