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#$Date: 2018-07-16 03:06:24 +0300 (Mon, 16 Jul 2018) $
#$Revision: 209048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/14/4061426.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_4061426
loop_
_publ_author_name
'Maire, Pascal'
'Breher, Frank'
'Schönberg, Hartmut'
'Grützmacher, Hansjörg'
_publ_section_title
;
 Chiral Rhodium(I) and Iridium(I) Amino-Olefin Complexes: pKₐ, N--H Bond
 Dissociation Energy, and Catalytic Transfer Hydrogenation
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3207
_journal_page_last               3218
_journal_paper_doi               10.1021/om0500927
_journal_volume                  24
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C45 H36 Cl Ir N2 O, C7 H8'
_chemical_formula_sum            'C52 H44 Cl Ir N2 O'
_chemical_formula_weight         940.54
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8579(6)
_cell_length_b                   20.2719(12)
_cell_length_c                   11.1750(7)
_cell_measurement_temperature    250(2)
_cell_volume                     2024.0(2)
_diffrn_ambient_temperature      250(2)
_exptl_crystal_density_diffrn    1.543
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.754221(11) 0.358310(11) 0.319825(10) 0.02561(5) Uani 1 1 d . . .
C1 C 0.8396(4) 0.28430(19) 0.1058(4) 0.0277(7) Uani 1 1 d . . .
H1A H 0.7373 0.2655 0.0690 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.53388(11) 0.29234(6) 0.16683(11) 0.0416(2) Uani 1 1 d . . .
N1 N 0.8904(3) 0.28955(16) 0.2535(3) 0.0250(6) Uani 1 1 d . . .
H1 H 0.9870 0.3053 0.2886 0.030 Uiso 1 1 calc R . .
O1 O 0.7216(5) 0.4801(2) 0.1641(4) 0.0500(9) Uani 1 1 d . . .
C2 C 0.9338(5) 0.2393(2) 0.0639(4) 0.0293(8) Uani 1 1 d . . .
N2 N 0.7750(4) 0.27781(16) 0.4474(3) 0.0263(6) Uani 1 1 d . . .
H2 H 0.6867 0.2547 0.4076 0.032 Uiso 1 1 calc R . .
C3 C 1.0880(5) 0.2499(2) 0.1060(4) 0.0332(8) Uani 1 1 d . . .
C4 C 1.1659(5) 0.3084(3) 0.1778(5) 0.0411(10) Uani 1 1 d . . .
H4A H 1.2660 0.3030 0.2391 0.049 Uiso 1 1 calc R . .
C5 C 1.1069(6) 0.3707(2) 0.1641(5) 0.0461(13) Uani 1 1 d . . .
H5A H 1.1700 0.4037 0.2182 0.055 Uiso 1 1 calc R . .
C6 C 0.9568(6) 0.3906(2) 0.0746(5) 0.0413(10) Uani 1 1 d . . .
C7 C 0.8284(5) 0.3508(3) 0.0408(4) 0.0337(9) Uani 1 1 d . . .
C8 C 0.8659(5) 0.1861(2) -0.0176(4) 0.0358(9) Uani 1 1 d . . .
H8A H 0.7620 0.1800 -0.0490 0.043 Uiso 1 1 calc R . .
C9 C 0.9495(7) 0.1417(2) -0.0533(5) 0.0472(11) Uani 1 1 d . . .
H9A H 0.9022 0.1061 -0.1092 0.057 Uiso 1 1 calc R . .
C10 C 1.1019(6) 0.1501(3) -0.0067(6) 0.0475(11) Uani 1 1 d . . .
H10A H 1.1591 0.1194 -0.0291 0.057 Uiso 1 1 calc R . .
C11 C 1.1706(5) 0.2030(3) 0.0723(5) 0.0433(10) Uani 1 1 d . . .
H11A H 1.2749 0.2079 0.1045 0.052 Uiso 1 1 calc R . .
C12 C 0.9345(8) 0.4529(3) 0.0133(7) 0.0569(15) Uani 1 1 d . . .
H12A H 1.0158 0.4822 0.0392 0.068 Uiso 1 1 calc R . .
C13 C 0.8008(9) 0.4722(3) -0.0813(7) 0.0667(18) Uani 1 1 d . . .
H13A H 0.7917 0.5134 -0.1226 0.080 Uiso 1 1 calc R . .
C14 C 0.6783(9) 0.4316(3) -0.1172(6) 0.0643(18) Uani 1 1 d . . .
H14A H 0.5858 0.4446 -0.1840 0.077 Uiso 1 1 calc R . .
C15 C 0.6916(6) 0.3712(3) -0.0542(5) 0.0481(13) Uani 1 1 d . . .
H15A H 0.6070 0.3441 -0.0764 0.058 Uiso 1 1 calc R . .
C16 C 0.7910(5) 0.2926(2) 0.5852(4) 0.0292(7) Uani 1 1 d . . .
H16A H 0.7981 0.2501 0.6310 0.035 Uiso 1 1 calc R . .
C17 C 0.6519(5) 0.3270(2) 0.5747(5) 0.0325(8) Uani 1 1 d . . .
C18 C 0.6083(5) 0.3865(2) 0.5061(5) 0.0335(9) Uani 1 1 d . . .
C19 C 0.6930(5) 0.4189(2) 0.4406(4) 0.0338(8) Uani 1 1 d . . .
H19A H 0.6465 0.4608 0.3969 0.041 Uiso 1 1 calc R . .
C20 C 0.8563(6) 0.4188(2) 0.4868(5) 0.0328(8) Uani 1 1 d . . .
H20A H 0.8938 0.4606 0.4662 0.039 Uiso 1 1 calc R . .
C21 C 0.9626(5) 0.3893(2) 0.6096(4) 0.0310(8) Uani 1 1 d . . .
C22 C 0.9343(5) 0.3301(2) 0.6597(4) 0.0313(8) Uani 1 1 d . . .
C23 C 0.5647(5) 0.2986(2) 0.6317(4) 0.0379(9) Uani 1 1 d . . .
H23A H 0.5961 0.2589 0.6791 0.046 Uiso 1 1 calc R . .
C24 C 0.4323(6) 0.3277(3) 0.6198(5) 0.0445(11) Uani 1 1 d . . .
H24A H 0.3740 0.3081 0.6583 0.053 Uiso 1 1 calc R . .
C25 C 0.3877(6) 0.3859(3) 0.5506(6) 0.0457(11) Uani 1 1 d . . .
H25A H 0.2983 0.4061 0.5422 0.055 Uiso 1 1 calc R . .
C26 C 0.4734(5) 0.4152(2) 0.4930(5) 0.0408(10) Uani 1 1 d . . .
H26A H 0.4404 0.4545 0.4449 0.049 Uiso 1 1 calc R . .
C27 C 1.1011(5) 0.4192(3) 0.6803(5) 0.0424(10) Uani 1 1 d . . .
H27A H 1.1239 0.4585 0.6479 0.051 Uiso 1 1 calc R . .
C28 C 1.2052(6) 0.3929(3) 0.7959(5) 0.0505(13) Uani 1 1 d . . .
H28A H 1.2983 0.4138 0.8397 0.061 Uiso 1 1 calc R . .
C29 C 1.1755(6) 0.3365(3) 0.8486(5) 0.0487(12) Uani 1 1 d . . .
H29A H 1.2455 0.3198 0.9297 0.058 Uiso 1 1 calc R . .
C30 C 1.0372(6) 0.3041(3) 0.7782(4) 0.0414(10) Uani 1 1 d . . .
H30A H 1.0152 0.2650 0.8117 0.050 Uiso 1 1 calc R . .
C100 C 0.8939(4) 0.22330(18) 0.3143(4) 0.0260(7) Uani 1 1 d . . .
H10B H 0.8012 0.1996 0.2573 0.031 Uiso 1 1 calc R . .
C101 C 0.8945(4) 0.23121(18) 0.4507(4) 0.0268(7) Uani 1 1 d . . .
H10C H 0.9925 0.2500 0.5107 0.032 Uiso 1 1 calc R . .
C200 C 1.0256(5) 0.1791(2) 0.3332(4) 0.0299(8) Uani 1 1 d . . .
C201 C 1.1733(5) 0.2019(3) 0.4053(5) 0.0419(11) Uani 1 1 d . . .
H20B H 1.1902 0.2457 0.4359 0.050 Uiso 1 1 calc R . .
C202 C 1.2927(7) 0.1602(3) 0.4310(7) 0.0601(15) Uani 1 1 d . . .
H20C H 1.3909 0.1758 0.4780 0.072 Uiso 1 1 calc R . .
C203 C 1.2687(7) 0.0955(3) 0.3878(7) 0.0634(16) Uani 1 1 d . . .
H20D H 1.3504 0.0673 0.4045 0.076 Uiso 1 1 calc R . .
C204 C 1.1244(7) 0.0725(3) 0.3203(6) 0.0537(13) Uani 1 1 d . . .
H20E H 1.1061 0.0284 0.2921 0.064 Uiso 1 1 calc R . .
C205 C 1.0079(6) 0.1157(2) 0.2951(5) 0.0393(10) Uani 1 1 d . . .
H20F H 0.9099 0.0999 0.2482 0.047 Uiso 1 1 calc R . .
C300 C 0.8790(5) 0.1646(2) 0.5051(4) 0.0339(9) Uani 1 1 d . . .
C301 C 0.7483(7) 0.1285(2) 0.4447(6) 0.0483(12) Uani 1 1 d . . .
H30B H 0.6677 0.1465 0.3716 0.058 Uiso 1 1 calc R . .
C302 C 0.7339(8) 0.0660(3) 0.4901(8) 0.0647(17) Uani 1 1 d . . .
H30C H 0.6453 0.0417 0.4467 0.078 Uiso 1 1 calc R . .
C303 C 0.8515(12) 0.0402(3) 0.5999(8) 0.079(3) Uani 1 1 d . . .
H30D H 0.8402 -0.0009 0.6334 0.094 Uiso 1 1 calc R . .
C304 C 0.9858(10) 0.0742(4) 0.6612(7) 0.068(2) Uani 1 1 d . . .
H30E H 1.0670 0.0556 0.7329 0.081 Uiso 1 1 calc R . .
C305 C 0.9973(7) 0.1379(3) 0.6127(5) 0.0488(13) Uani 1 1 d . . .
H30F H 1.0864 0.1621 0.6542 0.059 Uiso 1 1 calc R . .
C800 C 0.4945(9) 0.1288(4) 0.0110(7) 0.095(3) Uiso 1 1 d G . .
H80A H 0.4868 0.1414 0.0888 0.114 Uiso 1 1 calc R . .
C801 C 0.4278(8) 0.1670(3) -0.1024(8) 0.102(3) Uiso 1 1 d G . .
H80B H 0.3750 0.2054 -0.1012 0.122 Uiso 1 1 calc R . .
C802 C 0.4392(10) 0.1483(4) -0.2175(7) 0.139(5) Uiso 1 1 d G . .
H80C H 0.3942 0.1741 -0.2941 0.167 Uiso 1 1 calc R . .
C803 C 0.5173(10) 0.0915(4) -0.2192(8) 0.121(4) Uiso 1 1 d G . .
H80D H 0.5250 0.0789 -0.2970 0.145 Uiso 1 1 calc R . .
C804 C 0.5840(9) 0.0533(4) -0.1058(10) 0.139(4) Uiso 1 1 d G . .
C805 C 0.5726(10) 0.0720(4) 0.0093(8) 0.152(6) Uiso 1 1 d G . .
H80E H 0.6177 0.0462 0.0860 0.182 Uiso 1 1 calc R . .
C806 C 0.6415(18) -0.0056(8) -0.1187(17) 0.175(6) Uiso 1 1 d . . .
H80F H 0.6414 -0.0084 -0.2054 0.262 Uiso 1 1 calc R . .
H80G H 0.5810 -0.0410 -0.1085 0.262 Uiso 1 1 calc R . .
H80H H 0.7433 -0.0096 -0.0514 0.262 Uiso 1 1 calc R . .
C900 C 0.7360(5) 0.4312(2) 0.2177(4) 0.0336(8) Uani 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
Ir1 C900 1.830(4) . ?
Ir1 C19 2.093(4) . ?
Ir1 C20 2.100(4) . ?
Ir1 N2 2.119(3) . ?
Ir1 N1 2.267(3) . ?
Ir1 Cl1 2.5082(11) . ?
C1 C2 1.511(5) . ?
C1 N1 1.512(5) . ?
C1 C7 1.513(6) . ?
C1 H1A 0.9900 . ?
N1 C100 1.499(5) . ?
N1 H1 0.9200 . ?
O1 C900 1.135(6) . ?
C2 C8 1.389(6) . ?
C2 C3 1.404(6) . ?
N2 C101 1.498(5) . ?
N2 C16 1.510(5) . ?
N2 H2 0.9200 . ?
C3 C11 1.403(6) . ?
C3 C4 1.456(6) . ?
C4 C5 1.372(7) . ?
C4 H4A 0.9400 . ?
C5 C6 1.450(8) . ?
C5 H5A 0.9400 . ?
C6 C12 1.408(7) . ?
C6 C7 1.412(7) . ?
C7 C15 1.381(7) . ?
C8 C9 1.387(7) . ?
C8 H8A 0.9400 . ?
C9 C10 1.377(8) . ?
C9 H9A 0.9400 . ?
C10 C11 1.372(8) . ?
C10 H10A 0.9400 . ?
C11 H11A 0.9400 . ?
C12 C13 1.353(10) . ?
C12 H12A 0.9400 . ?
C13 C14 1.374(10) . ?
C13 H13A 0.9400 . ?
C14 C15 1.391(7) . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 C17 1.499(6) . ?
C16 C22 1.507(6) . ?
C16 H16A 0.9900 . ?
C17 C23 1.393(6) . ?
C17 C18 1.396(6) . ?
C18 C26 1.402(6) . ?
C18 C19 1.476(6) . ?
C19 C20 1.468(6) . ?
C19 H19A 0.9900 . ?
C20 C21 1.458(6) . ?
C20 H20A 0.9900 . ?
C21 C27 1.394(6) . ?
C21 C22 1.401(6) . ?
C22 C30 1.387(6) . ?
C23 C24 1.387(7) . ?
C23 H23A 0.9400 . ?
C24 C25 1.376(7) . ?
C24 H24A 0.9400 . ?
C25 C26 1.393(7) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.374(8) . ?
C27 H27A 0.9400 . ?
C28 C29 1.371(8) . ?
C28 H28A 0.9400 . ?
C29 C30 1.416(7) . ?
C29 H29A 0.9400 . ?
C30 H30A 0.9400 . ?
C100 C200 1.516(5) . ?
C100 C101 1.531(5) . ?
C100 H10B 0.9900 . ?
C101 C300 1.514(5) . ?
C101 H10C 0.9900 . ?
C200 C205 1.342(7) . ?
C200 C201 1.411(6) . ?
C201 C202 1.377(7) . ?
C201 H20B 0.9400 . ?
C202 C203 1.384(9) . ?
C202 H20C 0.9400 . ?
C203 C204 1.379(9) . ?
C203 H20D 0.9400 . ?
C204 C205 1.376(7) . ?
C204 H20E 0.9400 . ?
C205 H20F 0.9400 . ?
C300 C305 1.383(7) . ?
C300 C301 1.384(7) . ?
C301 C302 1.394(7) . ?
C301 H30B 0.9400 . ?
C302 C303 1.386(12) . ?
C302 H30C 0.9400 . ?
C303 C304 1.389(13) . ?
C303 H30D 0.9400 . ?
C304 C305 1.424(9) . ?
C304 H30E 0.9400 . ?
C305 H30F 0.9400 . ?
C800 C801 1.3900 . ?
C800 C805 1.3900 . ?
C800 H80A 0.9400 . ?
C801 C802 1.3900 . ?
C801 H80B 0.9400 . ?
C802 C803 1.3900 . ?
C802 H80C 0.9400 . ?
C803 C804 1.3900 . ?
C803 H80D 0.9400 . ?
C804 C806 1.357(16) . ?
C804 C805 1.3900 . ?
C805 H80E 0.9400 . ?
C806 H80F 0.9700 . ?
C806 H80G 0.9700 . ?
C806 H80H 0.9700 . ?
