#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100483.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_4100483
loop_
_publ_author_name
'Lambert, C.'
'Schelter, J.'
'Amthor, S.'
'Coropceanu, V.'
'Brédas, J.-L.'
'Gruhn, N. E.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051300p
_journal_year                    2005
_chemical_formula_sum            'C28 H52 Ir N P2'
_chemical_formula_weight         656.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 123.311(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2568(17)
_cell_length_b                   21.2282(16)
_cell_length_c                   14.2049(10)
_cell_measurement_temperature    100(2)
_cell_volume                     5860.7(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.489
_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      'C 2/c'
_cod_database_code               4100483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.134337(3) 0.232581(3) 0.100776(6) 0.01250(2) Uani 1 1 d . . .
H1 H 0.1617(14) 0.2451(12) 0.229(2) 0.030(7) Uiso 1 1 d . . .
P1 P 0.15000(2) 0.13190(2) 0.17198(4) 0.01571(9) Uani 1 1 d . . .
P2 P 0.09617(2) 0.33544(2) 0.06348(4) 0.01488(9) Uani 1 1 d . . .
C1 C 0.03533(9) 0.21931(9) 0.06684(16) 0.0165(4) Uani 1 1 d . . .
C2 C 0.01844(10) 0.16618(10) 0.10625(16) 0.0184(4) Uani 1 1 d . . .
C3 C -0.04788(10) 0.15668(11) 0.08109(17) 0.0233(4) Uani 1 1 d . . .
H3 H -0.0582 0.1197 0.1066 0.028 Uiso 1 1 calc R . .
C4 C -0.09889(10) 0.20115(12) 0.01884(18) 0.0267(5) Uani 1 1 d . . .
H4 H -0.1444 0.1942 0.0001 0.032 Uiso 1 1 calc R . .
C5 C -0.08305(10) 0.25558(11) -0.01569(19) 0.0248(4) Uani 1 1 d . . .
H5 H -0.1175 0.2867 -0.0560 0.030 Uiso 1 1 calc R . .
C6 C -0.01686(9) 0.26517(10) 0.00825(16) 0.0183(4) Uani 1 1 d . . .
C7 C 0.07654(10) 0.12301(10) 0.18678(17) 0.0208(4) Uani 1 1 d . . .
H7A H 0.0604 0.0788 0.1712 0.025 Uiso 1 1 calc R . .
H7B H 0.0913 0.1331 0.2650 0.025 Uiso 1 1 calc R . .
C8 C 0.00173(10) 0.32520(10) -0.02595(17) 0.0207(4) Uani 1 1 d . . .
H8A H -0.0213 0.3615 -0.0163 0.025 Uiso 1 1 calc R . .
H8B H -0.0138 0.3229 -0.1062 0.025 Uiso 1 1 calc R . .
C9 C 0.22622(10) 0.11575(10) 0.32007(17) 0.0203(4) Uani 1 1 d . . .
C10 C 0.21185(11) 0.06353(11) 0.38006(18) 0.0264(4) Uani 1 1 d . . .
H10A H 0.2539 0.0549 0.4537 0.040 Uiso 1 1 calc R . .
H10B H 0.1971 0.0251 0.3342 0.040 Uiso 1 1 calc R . .
H10C H 0.1755 0.0774 0.3904 0.040 Uiso 1 1 calc R . .
C11 C 0.24316(11) 0.17581(10) 0.39098(17) 0.0231(4) Uani 1 1 d . . .
H11A H 0.2026 0.1890 0.3904 0.035 Uiso 1 1 calc R . .
H11B H 0.2564 0.2094 0.3592 0.035 Uiso 1 1 calc R . .
H11C H 0.2813 0.1673 0.4686 0.035 Uiso 1 1 calc R . .
C12 C 0.29012(10) 0.09801(11) 0.31962(19) 0.0257(4) Uani 1 1 d . . .
H12A H 0.2991 0.1309 0.2808 0.039 Uiso 1 1 calc R . .
H12B H 0.2821 0.0578 0.2804 0.039 Uiso 1 1 calc R . .
H12C H 0.3299 0.0941 0.3974 0.039 Uiso 1 1 calc R . .
C13 C 0.13928(11) 0.06432(10) 0.07717(18) 0.0213(4) Uani 1 1 d . . .
C14 C 0.14803(13) -0.00186(10) 0.1275(2) 0.0299(5) Uani 1 1 d . . .
H14A H 0.1366 -0.0336 0.0696 0.045 Uiso 1 1 calc R . .
H14B H 0.1172 -0.0066 0.1539 0.045 Uiso 1 1 calc R . .
H14C H 0.1958 -0.0076 0.1908 0.045 Uiso 1 1 calc R . .
C15 C 0.18931(11) 0.07181(10) 0.03919(18) 0.0247(4) Uani 1 1 d . . .
H15A H 0.2361 0.0618 0.1021 0.037 Uiso 1 1 calc R . .
H15B H 0.1878 0.1153 0.0149 0.037 Uiso 1 1 calc R . .
H15C H 0.1760 0.0431 -0.0237 0.037 Uiso 1 1 calc R . .
C16 C 0.06466(11) 0.06821(10) -0.02708(18) 0.0249(4) Uani 1 1 d . . .
H16A H 0.0555 0.1109 -0.0583 0.037 Uiso 1 1 calc R . .
H16B H 0.0325 0.0582 -0.0049 0.037 Uiso 1 1 calc R . .
H16C H 0.0586 0.0380 -0.0841 0.037 Uiso 1 1 calc R . .
C17 C 0.11309(11) 0.37862(10) 0.19297(18) 0.0227(4) Uani 1 1 d . . .
C18 C 0.07625(12) 0.34375(12) 0.24011(19) 0.0281(5) Uani 1 1 d . . .
H18A H 0.0900 0.2993 0.2522 0.042 Uiso 1 1 calc R . .
H18B H 0.0264 0.3468 0.1864 0.042 Uiso 1 1 calc R . .
H18C H 0.0889 0.3628 0.3119 0.042 Uiso 1 1 calc R . .
C19 C 0.08724(14) 0.44718(12) 0.1711(2) 0.0346(5) Uani 1 1 d . . .
H19A H 0.0384 0.4482 0.1099 0.052 Uiso 1 1 calc R . .
H19B H 0.1138 0.4722 0.1497 0.052 Uiso 1 1 calc R . .
H19C H 0.0931 0.4648 0.2396 0.052 Uiso 1 1 calc R . .
C20 C 0.19092(11) 0.37833(11) 0.28470(18) 0.0277(5) Uani 1 1 d . . .
H20A H 0.1992 0.3999 0.3521 0.042 Uiso 1 1 calc R . .
H20B H 0.2157 0.4001 0.2565 0.042 Uiso 1 1 calc R . .
H20C H 0.2072 0.3347 0.3038 0.042 Uiso 1 1 calc R . .
C21 C 0.11307(10) 0.39093(9) -0.02333(17) 0.0195(4) Uani 1 1 d . . .
C22 C 0.05893(12) 0.44338(11) -0.0821(2) 0.0284(5) Uani 1 1 d . . .
H22A H 0.0585 0.4692 -0.0253 0.043 Uiso 1 1 calc R . .
H22B H 0.0134 0.4245 -0.1323 0.043 Uiso 1 1 calc R . .
H22C H 0.0704 0.4699 -0.1262 0.043 Uiso 1 1 calc R . .
C23 C 0.18492(11) 0.42032(11) 0.04925(19) 0.0268(4) Uani 1 1 d . . .
H23A H 0.1954 0.4436 0.0009 0.040 Uiso 1 1 calc R . .
H23B H 0.2191 0.3870 0.0891 0.040 Uiso 1 1 calc R . .
H23C H 0.1861 0.4492 0.1041 0.040 Uiso 1 1 calc R . .
C24 C 0.11202(11) 0.35230(10) -0.11552(17) 0.0235(4) Uani 1 1 d . . .
H24A H 0.0676 0.3308 -0.1614 0.035 Uiso 1 1 calc R . .
H24B H 0.1491 0.3210 -0.0806 0.035 Uiso 1 1 calc R . .
H24C H 0.1187 0.3804 -0.1634 0.035 Uiso 1 1 calc R . .
C25 C 0.11011(9) 0.21300(9) -0.05315(17) 0.0164(4) Uani 1 1 d . . .
N1 N 0.09760(9) 0.20209(8) -0.14252(14) 0.0205(3) Uani 1 1 d . . .
C26 C 0.08591(10) 0.19671(11) -0.25267(16) 0.0211(4) Uani 1 1 d . . .
H26A H 0.1137 0.2287 -0.2610 0.025 Uiso 1 1 calc R . .
H26B H 0.0368 0.2052 -0.3104 0.025 Uiso 1 1 calc R . .
C27 C 0.10459(12) 0.13215(11) -0.27190(19) 0.0292(5) Uani 1 1 d . . .
H27A H 0.1537 0.1245 -0.2172 0.044 Uiso 1 1 calc R . .
H27B H 0.0946 0.1297 -0.3484 0.044 Uiso 1 1 calc R . .
H27C H 0.0776 0.1003 -0.2626 0.044 Uiso 1 1 calc R . .
C28 C 0.24166(9) 0.24944(9) 0.14915(17) 0.0171(4) Uani 1 1 d . . .
H28A H 0.2633 0.2091 0.1524 0.026 Uiso 1 1 calc R . .
H28B H 0.2679 0.2698 0.2232 0.026 Uiso 1 1 calc R . .
H28C H 0.2411 0.2768 0.0931 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 C25 1.979(2) . ?
Ir1 C1 2.0962(19) . ?
Ir1 C28 2.2241(19) . ?
Ir1 P1 2.3062(5) . ?
Ir1 P2 2.3064(5) . ?
Ir1 H1 1.58(3) . ?
P1 C7 1.842(2) . ?
P1 C13 1.888(2) . ?
P1 C9 1.894(2) . ?
P2 C8 1.8494(19) . ?
P2 C17 1.893(2) . ?
P2 C21 1.896(2) . ?
C1 C2 1.408(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.509(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.536(3) . ?
C9 C12 1.537(3) . ?
C9 C10 1.543(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.536(3) . ?
C13 C14 1.538(3) . ?
C13 C16 1.546(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(3) . ?
C17 C19 1.540(3) . ?
C17 C20 1.544(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.534(3) . ?
C21 C23 1.534(3) . ?
C21 C22 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N1 1.159(3) . ?
N1 C26 1.438(2) . ?
C26 C27 1.507(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
