#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101202.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_4101202
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058253l
_journal_year                    2006
_chemical_formula_sum            'C21 H26 I Ir N2'
_chemical_formula_weight         625.54
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9105(5)
_cell_length_b                   14.2032(7)
_cell_length_c                   16.0373(8)
_cell_measurement_temperature    273(2)
_cell_volume                     2029.64(18)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    2.047
_cod_database_code               4101202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ir1 Ir 0.23474(3) 0.60495(2) 0.224678(16) 0.02720(8) Uani 1 1 d . . .
I1 I -0.02366(7) 0.57456(5) 0.13999(4) 0.04867(18) Uani 1 1 d . . .
N1 N 0.2578(9) 0.7697(5) 0.1003(4) 0.0448(17) Uani 1 1 d . . .
C1 C 0.2448(10) 0.7372(5) 0.1797(4) 0.0325(16) Uani 1 1 d . . .
C01 C 0.2521(13) 0.7148(7) 0.0244(4) 0.063(3) Uani 1 1 d . . .
H01A H 0.3230 0.7395 -0.0150 0.094 Uiso 1 1 calc R . .
H01B H 0.1530 0.7179 0.0012 0.094 Uiso 1 1 calc R . .
H01C H 0.2767 0.6505 0.0367 0.094 Uiso 1 1 calc R . .
N2 N 0.2532(8) 0.8155(4) 0.2280(4) 0.0405(14) Uani 1 1 d . . .
C2 C 0.2726(13) 0.8687(6) 0.1017(6) 0.065(3) Uani 1 1 d . . .
H2 H 0.2817 0.9079 0.0554 0.078 Uiso 1 1 calc R . .
C3 C 0.2714(11) 0.8955(6) 0.1798(6) 0.058(2) Uani 1 1 d . . .
H3 H 0.2809 0.9569 0.1992 0.069 Uiso 1 1 calc R . .
C4 C 0.2480(12) 0.8137(6) 0.3202(5) 0.047(2) Uani 1 1 d . . .
H4A H 0.3452 0.7941 0.3411 0.056 Uiso 1 1 calc R . .
H4B H 0.2293 0.8770 0.3403 0.056 Uiso 1 1 calc R . .
C5 C 0.1328(10) 0.7507(6) 0.3539(5) 0.040(2) Uani 1 1 d . . .
C6 C 0.0531(10) 0.7814(7) 0.4235(5) 0.044(2) Uani 1 1 d . . .
H6 H 0.0716 0.8404 0.4465 0.053 Uiso 1 1 calc R . .
C7 C -0.0542(11) 0.7224(8) 0.4581(6) 0.053(3) Uani 1 1 d . . .
H7 H -0.1059 0.7433 0.5049 0.064 Uiso 1 1 calc R . .
C8 C -0.0880(11) 0.6363(8) 0.4277(6) 0.052(3) Uani 1 1 d . . .
H8 H -0.1623 0.5987 0.4510 0.063 Uiso 1 1 calc R . .
C9 C -0.0040(9) 0.6077(7) 0.3591(5) 0.048(2) Uani 1 1 d . . .
H9 H -0.0236 0.5483 0.3372 0.058 Uiso 1 1 calc R . .
C10 C 0.1084(10) 0.6619(6) 0.3204(5) 0.036(2) Uani 1 1 d . . .
C11 C 0.3755(12) 0.5255(8) 0.3126(5) 0.055(3) Uani 1 1 d . . .
C12 C 0.2981(10) 0.4599(6) 0.2656(6) 0.044(2) Uani 1 1 d . . .
C13 C 0.3479(9) 0.4697(6) 0.1795(5) 0.038(2) Uani 1 1 d . . .
C14 C 0.4518(9) 0.5427(6) 0.1756(5) 0.037(2) Uani 1 1 d . . .
C15 C 0.4666(10) 0.5827(6) 0.2593(6) 0.046(2) Uani 1 1 d . . .
C21 C 0.3676(16) 0.5339(9) 0.4061(5) 0.098(5) Uani 1 1 d . . .
H21A H 0.2644 0.5361 0.4232 0.147 Uiso 1 1 calc R . .
H21B H 0.4176 0.5904 0.4234 0.147 Uiso 1 1 calc R . .
H21C H 0.4157 0.4804 0.4311 0.147 Uiso 1 1 calc R . .
C22 C 0.1975(14) 0.3834(7) 0.2977(8) 0.097(5) Uani 1 1 d . . .
H22A H 0.2526 0.3254 0.3008 0.146 Uiso 1 1 calc R . .
H22B H 0.1137 0.3759 0.2607 0.146 Uiso 1 1 calc R . .
H22C H 0.1619 0.4000 0.3523 0.146 Uiso 1 1 calc R . .
C23 C 0.3012(11) 0.4071(7) 0.1104(6) 0.074(3) Uani 1 1 d . . .
H23A H 0.3347 0.4331 0.0584 0.111 Uiso 1 1 calc R . .
H23B H 0.1938 0.4018 0.1099 0.111 Uiso 1 1 calc R . .
H23C H 0.3448 0.3459 0.1181 0.111 Uiso 1 1 calc R . .
C24 C 0.5401(12) 0.5711(10) 0.1005(7) 0.089(4) Uani 1 1 d . . .
H24A H 0.6339 0.5379 0.0999 0.134 Uiso 1 1 calc R . .
H24B H 0.5588 0.6377 0.1023 0.134 Uiso 1 1 calc R . .
H24C H 0.4843 0.5561 0.0511 0.134 Uiso 1 1 calc R . .
C25 C 0.5775(10) 0.6556(8) 0.2840(9) 0.092(4) Uani 1 1 d . . .
H25A H 0.5543 0.6780 0.3389 0.138 Uiso 1 1 calc R . .
H25B H 0.5735 0.7070 0.2452 0.138 Uiso 1 1 calc R . .
H25C H 0.6763 0.6287 0.2837 0.138 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 C1 2.014(7) . ?
Ir1 C10 2.068(8) . ?
Ir1 C15 2.162(8) . ?
Ir1 C11 2.199(8) . ?
Ir1 C12 2.235(8) . ?
Ir1 C14 2.268(8) . ?
Ir1 C13 2.288(8) . ?
Ir1 I1 2.7079(6) . ?
N1 C1 1.360(8) . ?
N1 C2 1.413(10) . ?
N1 C01 1.446(9) . ?
C1 N2 1.358(9) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
N2 C3 1.385(10) . ?
N2 C4 1.479(8) . ?
C2 C3 1.309(12) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.465(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.389(11) . ?
C5 C6 1.393(11) . ?
C6 C7 1.387(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.350(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.390(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(12) . ?
C9 H9 0.9300 . ?
C11 C12 1.382(13) . ?
C11 C15 1.432(13) . ?
C11 C21 1.506(11) . ?
C12 C13 1.458(11) . ?
C12 C22 1.499(13) . ?
C13 C14 1.392(12) . ?
C13 C23 1.479(11) . ?
C14 C15 1.462(11) . ?
C14 C24 1.495(12) . ?
C15 C25 1.484(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
