#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063173.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_4063173
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C23 H34 B2 Ir P'
_chemical_formula_weight         555.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3097(7)
_cell_length_b                   20.8741(10)
_cell_length_c                   8.5511(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2349.4(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.570
_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/c'
_cod_database_code               4063173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.267752(5) 0.898694(3) 0.513203(7) 0.01516(3) Uani 1 1 d . . .
H1 H 0.3427 0.8794 0.4051 0.058(9) Uiso 1 1 d R . .
H2 H 0.3527 0.9446 0.5315 0.038(7) Uiso 1 1 d R . .
P1 P 0.27095(3) 1.04634(2) 0.34296(5) 0.01669(9) Uani 1 1 d . . .
B1 B 0.18631(16) 0.97473(10) 0.3819(2) 0.0192(4) Uani 1 1 d . . .
H3 H 0.1197 0.9940 0.4370 0.026(6) Uiso 1 1 d R . .
H4 H 0.1525 0.9582 0.2562 0.049(8) Uiso 1 1 d R . .
C1 C 0.29281(15) 0.87448(10) 0.7730(2) 0.0218(4) Uani 1 1 d . . .
C2 C 0.19322(15) 0.90168(8) 0.7347(2) 0.0186(4) Uani 1 1 d . . .
B2 B 0.1957(2) 0.90070(10) 0.2704(3) 0.0259(5) Uani 1 1 d . . .
H6 H 0.2390 0.9017 0.1666 0.035(7) Uiso 1 1 d R . .
H5 H 0.1215 0.8686 0.2422 0.034(6) Uiso 1 1 d R . .
C3 C 0.13557(14) 0.86023(8) 0.6205(2) 0.0191(3) Uani 1 1 d . . .
C4 C 0.19924(15) 0.80763(9) 0.5894(2) 0.0223(4) Uani 1 1 d . . .
C5 C 0.29656(16) 0.81665(9) 0.6841(2) 0.0244(4) Uani 1 1 d . . .
C6 C 0.37636(18) 0.90009(11) 0.8945(3) 0.0333(5) Uani 1 1 d . . .
H6A H 0.3699 0.8820 0.9983 0.040 Uiso 1 1 calc R . .
H6B H 0.3713 0.9469 0.8989 0.040 Uiso 1 1 calc R . .
H6C H 0.4423 0.8881 0.8654 0.040 Uiso 1 1 calc R . .
C7 C 0.15273(16) 0.95834(9) 0.8131(2) 0.0244(4) Uani 1 1 d . . .
H7A H 0.1241 0.9441 0.9064 0.029 Uiso 1 1 calc R . .
H7B H 0.0996 0.9792 0.7387 0.029 Uiso 1 1 calc R . .
H7C H 0.2080 0.9888 0.8455 0.029 Uiso 1 1 calc R . .
C8 C 0.02566(15) 0.86792(10) 0.5547(3) 0.0265(4) Uani 1 1 d . . .
H8A H -0.0160 0.8453 0.6223 0.032 Uiso 1 1 calc R . .
H8B H 0.0130 0.8500 0.4476 0.032 Uiso 1 1 calc R . .
H8C H 0.0079 0.9135 0.5511 0.032 Uiso 1 1 calc R . .
C9 C 0.16642(18) 0.75018(9) 0.4891(3) 0.0317(5) Uani 1 1 d . . .
H9A H 0.1394 0.7175 0.5539 0.038 Uiso 1 1 calc R . .
H9B H 0.2248 0.7327 0.4457 0.038 Uiso 1 1 calc R . .
H9C H 0.1136 0.7628 0.4023 0.038 Uiso 1 1 calc R . .
C10 C 0.38239(19) 0.76959(11) 0.6999(3) 0.0370(5) Uani 1 1 d . . .
H10A H 0.3738 0.7383 0.7822 0.044 Uiso 1 1 calc R . .
H10B H 0.4469 0.7923 0.7288 0.044 Uiso 1 1 calc R . .
H10C H 0.3827 0.7474 0.5990 0.044 Uiso 1 1 calc R . .
C11 C 0.37778(15) 1.02565(9) 0.2452(2) 0.0242(4) Uani 1 1 d . . .
H11A H 0.4175 1.0643 0.2316 0.029 Uiso 1 1 calc R . .
H11B H 0.3531 1.0070 0.1414 0.029 Uiso 1 1 calc R . .
H11C H 0.4208 0.9944 0.3095 0.029 Uiso 1 1 calc R . .
C12 C 0.20617(16) 1.10884(9) 0.2179(2) 0.0210(4) Uani 1 1 d . . .
C13 C 0.24454(19) 1.17097(10) 0.2179(2) 0.0324(5) Uani 1 1 d . . .
H13A H 0.3048 1.1819 0.2868 0.039 Uiso 1 1 calc R . .
C14 C 0.1947(2) 1.21706(11) 0.1171(3) 0.0410(6) Uani 1 1 d . . .
H14A H 0.2214 1.2592 0.1166 0.049 Uiso 1 1 calc R . .
C15 C 0.10657(19) 1.20161(11) 0.0179(3) 0.0361(5) Uani 1 1 d . . .
H15A H 0.0726 1.2333 -0.0501 0.043 Uiso 1 1 calc R . .
C16 C 0.06747(17) 1.14019(12) 0.0171(3) 0.0338(5) Uani 1 1 d . . .
H16A H 0.0069 1.1296 -0.0516 0.041 Uiso 1 1 calc R . .
C17 C 0.11722(16) 1.09389(10) 0.1172(2) 0.0252(4) Uani 1 1 d . . .
H17A H 0.0902 1.0517 0.1168 0.030 Uiso 1 1 calc R . .
C18 C 0.31936(14) 1.08558(8) 0.5271(2) 0.0177(3) Uani 1 1 d . . .
C19 C 0.42085(16) 1.10322(9) 0.5665(2) 0.0234(4) Uani 1 1 d . . .
H19A H 0.4671 1.0959 0.4938 0.028 Uiso 1 1 calc R . .
C20 C 0.45451(16) 1.13155(10) 0.7120(2) 0.0284(4) Uani 1 1 d . . .
H20A H 0.5239 1.1432 0.7389 0.034 Uiso 1 1 calc R . .
C21 C 0.38746(16) 1.14286(10) 0.8176(2) 0.0269(4) Uani 1 1 d . . .
H21A H 0.4107 1.1628 0.9163 0.032 Uiso 1 1 calc R . .
C22 C 0.28640(16) 1.12521(10) 0.7800(2) 0.0260(4) Uani 1 1 d . . .
H22A H 0.2405 1.1326 0.8532 0.031 Uiso 1 1 calc R . .
C23 C 0.25220(15) 1.09669(9) 0.6353(2) 0.0215(4) Uani 1 1 d . . .
H23A H 0.1829 1.0847 0.6097 0.026 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 B1 2.143(2) . ?
Ir1 B2 2.154(2) . ?
Ir1 C4 2.2464(18) . ?
Ir1 C5 2.2470(18) . ?
Ir1 C3 2.2496(17) . ?
Ir1 C1 2.2546(18) . ?
Ir1 C2 2.2661(18) . ?
P1 C11 1.8058(19) . ?
P1 C18 1.8066(18) . ?
P1 C12 1.8206(19) . ?
P1 B1 1.930(2) . ?
B1 B2 1.829(3) . ?
C1 C5 1.431(3) . ?
C1 C2 1.435(3) . ?
C1 C6 1.503(3) . ?
C2 C3 1.438(3) . ?
C2 C7 1.499(2) . ?
C3 C4 1.436(3) . ?
C3 C8 1.496(3) . ?
C4 C5 1.434(3) . ?
C4 C9 1.501(3) . ?
C5 C10 1.497(3) . ?
C12 C17 1.392(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.380(4) . ?
C15 C16 1.383(3) . ?
C16 C17 1.392(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.386(3) . ?
C22 C23 1.387(3) . ?
