#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060486.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_4060486 loop_ _publ_author_name 'Vojtech Jancik' 'Leslie W. Pineda' 'A. Claudia St\"uckl' 'Herbert W. Roesky' 'Regine Herbst-Irmer' _journal_name_full Organometallics _journal_year 2005 _chemical_formula_sum 'C31 H25 Cl3 Ir N5 O2' _chemical_formula_weight 798.11 _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 101.0232(16) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.8006(5) _cell_length_b 12.8199(4) _cell_length_c 20.4841(8) _cell_measurement_temperature 293(2) _cell_volume 3041.7(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.743 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _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_database_code 4060486 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 0.008380(18) 0.303787(14) 0.131143(9) 0.04295(8) Uani 1 1 d . . . O1 O 0.1164(3) 0.4379(2) 0.16053(17) 0.0463(9) Uani 1 1 d . . . O2 O 0.2976(3) 0.4853(3) 0.1960(2) 0.0620(11) Uani 1 1 d . . . N2 N 0.0524(4) 0.3114(3) 0.0400(2) 0.0444(10) Uani 1 1 d . . . N3 N -0.0257(4) 0.3651(3) -0.0062(2) 0.0447(10) Uani 1 1 d . . . N4 N -0.0541(4) 0.2978(3) 0.2160(2) 0.0476(11) Uani 1 1 d . . . N5 N -0.1260(4) 0.2170(3) 0.2208(2) 0.0505(11) Uani 1 1 d . . . N1 N 0.1664(4) 0.2391(3) 0.1836(2) 0.0471(10) Uani 1 1 d . . . C13 C 0.1359(5) 0.2827(4) 0.0096(3) 0.0509(14) Uani 1 1 d . . . H13 H 0.2007 0.2451 0.0296 0.061 Uiso 1 1 calc R . . C12 C 0.1146(6) 0.3163(4) -0.0568(3) 0.0554(15) Uani 1 1 d . . . C11 C 0.0129(5) 0.3686(4) -0.0645(3) 0.0539(15) Uani 1 1 d . . . H11 H -0.0242 0.4014 -0.1033 0.065 Uiso 1 1 calc R . . C29 C 0.1869(7) 0.2996(5) -0.1090(3) 0.0733(19) Uani 1 1 d . . . H29A H 0.1603 0.2386 -0.1345 0.110 Uiso 1 1 calc R . . H29B H 0.2661 0.2903 -0.0878 0.110 Uiso 1 1 calc R . . H29C H 0.1802 0.3592 -0.1378 0.110 Uiso 1 1 calc R . . C14 C -0.1285(4) 0.3991(4) 0.0141(2) 0.0431(12) Uani 1 1 d . . . C19 C -0.2158(5) 0.4482(4) -0.0303(3) 0.0565(15) Uani 1 1 d . . . H19 H -0.2091 0.4599 -0.0743 0.068 Uiso 1 1 calc R . . C18 C -0.3121(6) 0.4787(5) -0.0072(3) 0.0685(18) Uani 1 1 d . . . H18 H -0.3720 0.5121 -0.0357 0.082 Uiso 1 1 calc R . . C17 C -0.3208(5) 0.4607(5) 0.0572(3) 0.0697(17) Uani 1 1 d . . . H17 H -0.3865 0.4822 0.0723 0.084 Uiso 1 1 calc R . . C16 C -0.2324(5) 0.4102(5) 0.1007(3) 0.0584(15) Uani 1 1 d . . . H16 H -0.2406 0.3977 0.1443 0.070 Uiso 1 1 calc R . . C15 C -0.1319(5) 0.3782(4) 0.0802(3) 0.0469(13) Uani 1 1 d . . . C22 C -0.0508(5) 0.3551(4) 0.2707(3) 0.0484(13) Uani 1 1 d . . . H22 H -0.0076 0.4157 0.2805 0.058 Uiso 1 1 calc R . . C21 C -0.1210(5) 0.3117(4) 0.3111(3) 0.0526(14) Uani 1 1 d . . . C20 C -0.1673(5) 0.2233(5) 0.2779(3) 0.0583(15) Uani 1 1 d . . . H20 H -0.2178 0.1766 0.2921 0.070 Uiso 1 1 calc R . . C30 C -0.1382(6) 0.3519(5) 0.3775(3) 0.0700(18) Uani 1 1 d . . . H30A H -0.1893 0.4108 0.3709 0.105 Uiso 1 1 calc R . . H30B H -0.0652 0.3726 0.4034 0.105 Uiso 1 1 calc R . . H30C H -0.1712 0.2979 0.4004 0.105 Uiso 1 1 calc R . . C23 C -0.1437(5) 0.1459(4) 0.1655(3) 0.0509(14) Uani 1 1 d . . . C28 C -0.2149(6) 0.0595(4) 0.1643(3) 0.0670(17) Uani 1 1 d . . . H28 H -0.2535 0.0457 0.1990 0.080 Uiso 1 1 calc R . . C27 C -0.2261(7) -0.0050(5) 0.1099(4) 0.078(2) Uani 1 1 d . . . H27 H -0.2736 -0.0634 0.1070 0.094 Uiso 1 1 calc R . . C26 C -0.1673(6) 0.0164(5) 0.0597(4) 0.078(2) Uani 1 1 d . . . H26 H -0.1746 -0.0285 0.0234 0.094 Uiso 1 1 calc R . . C25 C -0.0976(6) 0.1033(4) 0.0620(3) 0.0649(17) Uani 1 1 d . . . H25 H -0.0592 0.1163 0.0272 0.078 Uiso 1 1 calc R . . C24 C -0.0841(5) 0.1716(4) 0.1152(3) 0.0480(13) Uani 1 1 d . . . C10 C 0.2210(5) 0.4197(4) 0.1879(2) 0.0479(13) Uani 1 1 d . . . C1 C 0.2482(5) 0.3063(4) 0.2097(2) 0.0427(12) Uani 1 1 d . . . C9 C 0.1829(6) 0.1347(5) 0.1959(3) 0.0655(17) Uani 1 1 d . . . H9 H 0.1258 0.0882 0.1765 0.079 Uiso 1 1 calc R . . C8 C 0.2793(6) 0.0967(5) 0.2352(3) 0.0661(17) Uani 1 1 d . . . H8 H 0.2881 0.0252 0.2419 0.079 Uiso 1 1 calc R . . C7 C 0.3643(6) 0.1639(5) 0.2654(3) 0.0625(16) Uani 1 1 d . . . C2 C 0.3510(5) 0.2739(5) 0.2537(3) 0.0513(13) Uani 1 1 d . . . C3 C 0.4372(5) 0.3418(5) 0.2857(3) 0.0669(17) Uani 1 1 d . . . H3 H 0.4305 0.4132 0.2776 0.080 Uiso 1 1 calc R . . C4 C 0.5303(6) 0.3040(6) 0.3284(4) 0.088(2) Uani 1 1 d . . . H4 H 0.5840 0.3504 0.3515 0.105 Uiso 1 1 calc R . . C5 C 0.5469(7) 0.1972(7) 0.3382(4) 0.091(3) Uani 1 1 d . . . H5 H 0.6138 0.1729 0.3655 0.109 Uiso 1 1 calc R . . C6 C 0.4673(6) 0.1294(6) 0.3087(3) 0.077(2) Uani 1 1 d . . . H6 H 0.4791 0.0584 0.3165 0.093 Uiso 1 1 calc R . . C01 C -0.4749(8) 0.1774(7) 0.0726(4) 0.106(3) Uani 1 1 d . . . H01 H -0.3936 0.1560 0.0823 0.159 Uiso 1 1 calc R . . Cl1 Cl -0.5593(4) 0.0689(3) 0.0787(2) 0.2110(17) Uani 1 1 d . . . Cl2 Cl -0.5040(4) 0.2281(3) -0.00393(16) 0.1897(16) Uani 1 1 d . . . Cl3 Cl -0.4961(4) 0.2654(4) 0.13092(17) 0.232(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.04679(14) 0.04282(13) 0.03817(12) 0.00434(9) 0.00543(8) -0.00145(9) O1 0.041(2) 0.0386(18) 0.056(2) 0.0039(15) 0.0017(17) -0.0043(15) O2 0.054(3) 0.057(2) 0.071(3) -0.001(2) 0.002(2) -0.009(2) N2 0.049(3) 0.046(2) 0.037(2) 0.0032(18) 0.007(2) 0.000(2) N3 0.051(3) 0.044(2) 0.037(2) 0.0017(18) 0.004(2) -0.007(2) N4 0.051(3) 0.048(3) 0.044(3) 0.0032(19) 0.011(2) -0.005(2) N5 0.054(3) 0.054(3) 0.042(3) 0.006(2) 0.004(2) -0.009(2) N1 0.052(3) 0.046(2) 0.043(2) 0.008(2) 0.009(2) 0.005(2) C13 0.054(4) 0.047(3) 0.054(3) 0.003(2) 0.015(3) 0.000(2) C12 0.070(4) 0.049(3) 0.052(3) -0.006(2) 0.024(3) -0.011(3) C11 0.073(4) 0.049(3) 0.039(3) -0.002(2) 0.008(3) -0.010(3) C29 0.091(5) 0.074(4) 0.061(4) -0.003(3) 0.030(4) -0.005(4) C14 0.038(3) 0.044(3) 0.045(3) -0.002(2) 0.002(2) -0.013(2) C19 0.058(4) 0.052(3) 0.053(3) 0.006(3) -0.007(3) -0.005(3) C18 0.052(4) 0.072(4) 0.072(4) 0.005(3) -0.012(3) 0.006(3) C17 0.051(4) 0.080(4) 0.078(5) 0.003(4) 0.013(3) 0.005(3) C16 0.048(4) 0.069(4) 0.058(4) 0.003(3) 0.010(3) 0.001(3) C15 0.044(3) 0.044(3) 0.050(3) 0.003(2) 0.004(2) -0.010(2) C22 0.055(4) 0.050(3) 0.040(3) 0.003(2) 0.007(3) 0.001(3) C21 0.052(3) 0.064(3) 0.041(3) 0.006(3) 0.007(3) 0.007(3) C20 0.057(4) 0.071(4) 0.050(3) 0.014(3) 0.017(3) -0.003(3) C30 0.082(5) 0.080(4) 0.051(4) 0.009(3) 0.020(3) 0.008(4) C23 0.055(4) 0.048(3) 0.045(3) 0.008(2) 0.000(3) -0.006(3) C28 0.074(4) 0.056(3) 0.070(4) 0.015(3) 0.010(3) -0.013(3) C27 0.092(6) 0.051(4) 0.087(5) -0.004(3) 0.008(4) -0.013(4) C26 0.094(6) 0.061(4) 0.075(5) -0.016(3) 0.006(4) -0.008(4) C25 0.081(5) 0.054(3) 0.056(4) -0.002(3) 0.004(3) -0.012(3) C24 0.055(4) 0.041(3) 0.044(3) 0.000(2) -0.001(3) -0.002(2) C10 0.053(4) 0.053(3) 0.038(3) -0.002(2) 0.012(2) 0.004(3) C1 0.044(3) 0.051(3) 0.035(3) 0.001(2) 0.012(2) 0.006(3) C9 0.075(5) 0.056(4) 0.065(4) 0.013(3) 0.011(3) 0.005(3) C8 0.071(4) 0.052(3) 0.075(4) 0.014(3) 0.014(4) 0.011(3) C7 0.072(4) 0.070(4) 0.048(3) 0.014(3) 0.018(3) 0.021(3) C2 0.044(3) 0.072(3) 0.040(3) -0.002(3) 0.012(2) 0.010(3) C3 0.050(4) 0.081(4) 0.064(4) 0.002(3) -0.002(3) 0.013(3) C4 0.057(4) 0.123(7) 0.075(5) -0.016(4) -0.009(4) 0.012(4) C5 0.066(5) 0.128(7) 0.077(5) 0.018(5) 0.010(4) 0.038(5) C6 0.065(5) 0.095(5) 0.074(5) 0.023(4) 0.018(4) 0.027(4) C01 0.084(6) 0.142(8) 0.093(6) 0.003(5) 0.022(5) 0.005(5) Cl1 0.254(4) 0.136(3) 0.246(4) 0.028(3) 0.055(4) -0.044(3) Cl2 0.253(4) 0.201(3) 0.103(2) 0.027(2) 0.006(2) -0.037(3) Cl3 0.299(7) 0.265(5) 0.184(4) -0.099(4) 0.173(5) -0.133(5) 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 C24 2.009(5) . ? Ir1 N4 2.015(5) . ? Ir1 C15 2.019(5) . ? Ir1 N2 2.034(4) . ? Ir1 N1 2.134(4) . ? Ir1 O1 2.157(3) . ? O1 C10 1.276(6) . ? O2 C10 1.223(6) . ? N2 C13 1.314(7) . ? N2 N3 1.372(6) . ? N3 C11 1.358(7) . ? N3 C14 1.423(6) . ? N4 C22 1.334(7) . ? N4 N5 1.354(6) . ? N5 C20 1.352(7) . ? N5 C23 1.438(7) . ? N1 C1 1.328(7) . ? N1 C9 1.369(7) . ? C13 C12 1.402(8) . ? C12 C11 1.358(8) . ? C12 C29 1.505(8) . ? C14 C15 1.387(7) . ? C14 C19 1.388(7) . ? C19 C18 1.369(8) . ? C18 C17 1.363(9) . ? C17 C16 1.395(8) . ? C16 C15 1.395(8) . ? C22 C21 1.394(8) . ? C21 C20 1.379(8) . ? C21 C30 1.504(8) . ? C23 C28 1.388(8) . ? C23 C24 1.393(8) . ? C28 C27 1.375(9) . ? C27 C26 1.374(10) . ? C26 C25 1.380(9) . ? C25 C24 1.384(7) . ? C10 C1 1.537(7) . ? C1 C2 1.427(7) . ? C9 C8 1.352(8) . ? C8 C7 1.376(9) . ? C7 C6 1.432(9) . ? C7 C2 1.434(8) . ? C2 C3 1.403(9) . ? C3 C4 1.355(9) . ? C4 C5 1.393(9) . ? C5 C6 1.336(10) . ? C01 Cl2 1.672(9) . ? C01 Cl3 1.696(9) . ? C01 Cl1 1.728(9) . ? _journal_paper_doi 10.1021/om049419e