#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178524 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062843.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_4062843
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049715r
_journal_year                    2004
_chemical_formula_sum            'C18 H30 B9 Ir'
_chemical_formula_weight         535.91
_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                 97.726(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6587(11)
_cell_length_b                   16.045(2)
_cell_length_c                   16.740(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2038.5(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.746
_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               4062843
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
Ir3 Ir 0.955317(17) 0.340959(8) 0.226639(8) 0.01209(7) Uani 1 1 d . . .
C1 C 1.0570(5) 0.2841(2) 0.3477(2) 0.0153(7) Uani 1 1 d . . .
C2 C 0.8716(5) 0.3335(2) 0.3494(2) 0.0132(7) Uani 1 1 d . . .
B4 B 1.0360(6) 0.2159(3) 0.2642(3) 0.0169(9) Uani 1 1 d . . .
B5 B 1.0322(6) 0.1803(3) 0.3647(3) 0.0188(9) Uani 1 1 d . . .
B6 B 0.9307(6) 0.2538(3) 0.4198(3) 0.0196(9) Uani 1 1 d . . .
B7 B 0.7061(6) 0.3034(3) 0.2730(3) 0.0177(9) Uani 1 1 d . . .
B8 B 0.8040(6) 0.2236(3) 0.2150(3) 0.0177(9) Uani 1 1 d . . .
B9 B 0.8759(6) 0.1426(3) 0.2858(3) 0.0205(9) Uani 1 1 d . . .
B10 B 0.8109(7) 0.1657(3) 0.3815(3) 0.0203(9) Uani 1 1 d . . .
B11 B 0.7132(6) 0.2670(3) 0.3739(3) 0.0190(9) Uani 1 1 d . . .
B12 B 0.6723(6) 0.1964(3) 0.2918(3) 0.0210(9) Uani 1 1 d . . .
C13 C 1.2257(6) 0.3272(3) 0.3847(3) 0.0192(8) Uani 1 1 d . . .
C14 C 1.2147(5) 0.4214(3) 0.3911(2) 0.0176(8) Uani 1 1 d . . .
C15 C 1.3693(5) 0.4672(3) 0.3950(3) 0.0227(8) Uani 1 1 d . . .
C16 C 1.3684(6) 0.5535(3) 0.3990(3) 0.0258(9) Uani 1 1 d . . .
C17 C 1.2101(6) 0.5952(3) 0.3983(3) 0.0248(9) Uani 1 1 d . . .
C18 C 1.0557(6) 0.5507(3) 0.3955(2) 0.0202(8) Uani 1 1 d . . .
C19 C 1.0553(5) 0.4635(3) 0.3920(2) 0.0174(8) Uani 1 1 d . . .
C20 C 0.8783(5) 0.4195(3) 0.3877(3) 0.0178(8) Uani 1 1 d . . .
C01 C 1.1949(6) 0.3525(3) 0.1680(3) 0.0193(8) Uani 1 1 d . . .
C02 C 1.0603(6) 0.3172(3) 0.1134(3) 0.0195(8) Uani 1 1 d . . .
C03 C 0.9689(6) 0.3623(3) 0.0400(3) 0.0225(8) Uani 1 1 d . . .
C04 C 0.7998(6) 0.4041(3) 0.0591(2) 0.0218(8) Uani 1 1 d . . .
C05 C 0.8100(5) 0.4250(2) 0.1479(2) 0.0177(8) Uani 1 1 d . . .
C06 C 0.9475(5) 0.4801(2) 0.1902(2) 0.0167(7) Uani 1 1 d . . .
C07 C 1.1050(6) 0.5076(3) 0.1489(3) 0.0223(8) Uani 1 1 d . . .
C08 C 1.2550(6) 0.4428(3) 0.1610(3) 0.0231(9) Uani 1 1 d . . .
H4 H 1.142(6) 0.202(3) 0.243(3) 0.019(2) Uiso 1 1 d . . .
H5 H 1.146(7) 0.152(3) 0.397(3) 0.019(2) Uiso 1 1 d . . .
H6 H 0.973(6) 0.272(3) 0.480(3) 0.019(2) Uiso 1 1 d . . .
H7 H 0.601(8) 0.343(3) 0.253(3) 0.019(2) Uiso 1 1 d . . .
H8 H 0.771(6) 0.202(3) 0.155(3) 0.019(2) Uiso 1 1 d . . .
H9 H 0.885(6) 0.076(3) 0.268(3) 0.019(2) Uiso 1 1 d . . .
H10 H 0.785(6) 0.122(3) 0.428(3) 0.019(2) Uiso 1 1 d . . .
H11 H 0.609(6) 0.297(3) 0.404(3) 0.019(2) Uiso 1 1 d . . .
H12 H 0.540(6) 0.153(3) 0.272(3) 0.019(2) Uiso 1 1 d . . .
H13A H 1.333(6) 0.311(3) 0.352(3) 0.019(2) Uiso 1 1 d . . .
H13B H 1.299(7) 0.330(3) 0.420(3) 0.019(2) Uiso 1 1 d . . .
H15 H 1.479(6) 0.436(3) 0.394(3) 0.019(2) Uiso 1 1 d . . .
H16 H 1.472(6) 0.581(3) 0.402(3) 0.019(2) Uiso 1 1 d . . .
H17 H 1.213(7) 0.647(3) 0.404(3) 0.019(2) Uiso 1 1 d . . .
H18 H 0.953(7) 0.577(3) 0.394(3) 0.019(2) Uiso 1 1 d . . .
H20A H 0.859(6) 0.417(3) 0.445(3) 0.019(2) Uiso 1 1 d . . .
H20B H 0.785(6) 0.456(3) 0.355(3) 0.019(2) Uiso 1 1 d . . .
H01 H 1.287(7) 0.320(3) 0.196(3) 0.019(2) Uiso 1 1 d . . .
H02 H 1.057(6) 0.259(3) 0.110(3) 0.019(2) Uiso 1 1 d . . .
H03A H 0.943(7) 0.322(3) -0.004(3) 0.019(2) Uiso 1 1 d . . .
H03B H 1.055(6) 0.402(3) 0.022(3) 0.019(2) Uiso 1 1 d . . .
H04A H 0.710(7) 0.372(3) 0.046(3) 0.019(2) Uiso 1 1 d . . .
H04B H 0.765(6) 0.453(3) 0.025(3) 0.019(2) Uiso 1 1 d . . .
H05 H 0.706(7) 0.435(3) 0.159(3) 0.019(2) Uiso 1 1 d . . .
H06A H 0.900(6) 0.523(3) 0.224(3) 0.019(2) Uiso 1 1 d . . .
H06B H 1.019(6) 0.446(3) 0.244(3) 0.019(2) Uiso 1 1 d . . .
H07A H 1.069(6) 0.518(3) 0.097(3) 0.019(2) Uiso 1 1 d . . .
H07B H 1.151(6) 0.558(3) 0.171(3) 0.019(2) Uiso 1 1 d . . .
H08A H 1.327(6) 0.448(3) 0.121(3) 0.019(2) Uiso 1 1 d . . .
H08B H 1.322(6) 0.454(3) 0.215(3) 0.019(2) 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
Ir3 C05 2.098(4) . ?
Ir3 B4 2.168(5) . ?
Ir3 C02 2.190(4) . ?
Ir3 C01 2.202(4) . ?
Ir3 B8 2.207(5) . ?
Ir3 C2 2.236(4) . ?
Ir3 B7 2.238(5) . ?
Ir3 C1 2.263(4) . ?
Ir3 C06 2.313(4) . ?
C1 C13 1.522(6) . ?
C1 C2 1.630(5) . ?
C1 B5 1.704(6) . ?
C1 B6 1.716(6) . ?
C1 B4 1.765(6) . ?
C2 C20 1.519(5) . ?
C2 B11 1.707(6) . ?
C2 B7 1.743(6) . ?
C2 B6 1.757(6) . ?
B4 B9 1.771(7) . ?
B4 B5 1.780(6) . ?
B4 B8 1.860(6) . ?
B5 B6 1.743(7) . ?
B5 B9 1.766(7) . ?
B5 B10 1.770(7) . ?
B6 B11 1.751(7) . ?
B6 B10 1.760(7) . ?
B7 B12 1.770(6) . ?
B7 B11 1.780(7) . ?
B7 B8 1.828(7) . ?
B8 B12 1.790(7) . ?
B8 B9 1.794(7) . ?
B9 B10 1.779(7) . ?
B9 B12 1.797(7) . ?
B10 B11 1.788(7) . ?
B10 B12 1.788(7) . ?
B11 B12 1.776(7) . ?
C13 C14 1.517(6) . ?
C14 C15 1.388(6) . ?
C14 C19 1.397(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.384(7) . ?
C17 C18 1.376(6) . ?
C18 C19 1.402(6) . ?
C19 C20 1.522(5) . ?
C01 C02 1.402(6) . ?
C01 C08 1.529(6) . ?
C02 C03 1.515(6) . ?
C03 C04 1.531(6) . ?
C04 C05 1.514(6) . ?
C05 C06 1.480(6) . ?
C06 C07 1.534(6) . ?
C07 C08 1.542(6) . ?
