#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300725.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_4300725 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_sum 'C48 H40 B Ir N7 O P S3' _chemical_formula_weight 1061.03 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.2427(7) _cell_length_b 14.2180(8) _cell_length_c 16.4254(10) _cell_angle_alpha 95.8790(10) _cell_angle_beta 110.7850(10) _cell_angle_gamma 113.1320(10) _cell_volume 2358.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 243(2) _exptl_crystal_density_diffrn 1.494 _diffrn_ambient_temperature 243(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 Ir Ir -0.298139(9) 0.792901(7) -0.296926(6) 0.02861(4) Uani 1 1 d . . . H H -0.273(4) 0.904(3) -0.288(3) 0.063(11) Uiso 1 1 d . . . P P -0.51619(6) 0.74812(5) -0.31038(5) 0.03166(13) Uani 1 1 d . . . S1 S -0.30429(7) 0.61629(5) -0.29645(6) 0.04179(16) Uani 1 1 d . . . S2 S -0.38979(7) 0.75272(7) -0.46072(5) 0.04301(16) Uani 1 1 d . . . S3 S -0.06019(8) 1.08826(6) -0.31345(5) 0.04154(15) Uani 1 1 d . . . B B -0.1084(3) 0.8413(2) -0.3022(2) 0.0331(6) Uani 1 1 d . . . N11 N -0.0668(2) 0.75063(18) -0.28669(18) 0.0403(5) Uani 1 1 d . . . N12 N -0.0853(3) 0.5919(2) -0.2824(2) 0.0531(7) Uani 1 1 d . . . N21 N -0.1262(2) 0.84656(17) -0.40089(16) 0.0352(5) Uani 1 1 d . . . N22 N -0.2283(3) 0.81472(19) -0.54804(16) 0.0416(5) Uani 1 1 d . . . N31 N 0.0116(2) 0.94793(17) -0.23267(15) 0.0329(4) Uani 1 1 d . . . N32 N 0.1353(2) 1.11610(19) -0.15264(16) 0.0405(5) Uani 1 1 d . . . O O -0.1466(3) 0.8825(3) -0.09664(17) 0.0784(9) Uani 1 1 d . . . C1 C -0.2079(3) 0.8451(3) -0.1739(2) 0.0436(6) Uani 1 1 d . . . C11 C -0.1482(3) 0.6534(2) -0.2871(2) 0.0386(6) Uani 1 1 d . . . C12 C 0.0486(3) 0.7499(3) -0.2818(3) 0.0618(10) Uani 1 1 d . . . H12A H 0.1216 0.8076 -0.2808 0.074 Uiso 1 1 calc R . . C13 C 0.0379(4) 0.6538(3) -0.2787(4) 0.0742(13) Uani 1 1 d . . . H13A H 0.1021 0.6317 -0.2748 0.089 Uiso 1 1 calc R . . C14 C -0.1323(3) 0.4811(3) -0.2835(3) 0.0522(8) Uani 1 1 d . . . C15 C -0.2570(4) 0.4057(3) -0.3421(3) 0.0530(8) Uani 1 1 d . . . H15A H -0.3172 0.4258 -0.3795 0.064 Uiso 1 1 calc R . . C16 C -0.2941(4) 0.2986(3) -0.3460(3) 0.0622(9) Uani 1 1 d . . . H16A H -0.3798 0.2466 -0.3864 0.075 Uiso 1 1 calc R . . C17 C -0.2084(4) 0.2684(3) -0.2925(3) 0.0699(11) Uani 1 1 d . . . H17A H -0.2353 0.1961 -0.2947 0.084 Uiso 1 1 calc R . . C18 C -0.0819(5) 0.3437(4) -0.2349(4) 0.0858(15) Uani 1 1 d . . . H18A H -0.0217 0.3226 -0.1988 0.103 Uiso 1 1 calc R . . C19 C -0.0425(4) 0.4510(3) -0.2301(4) 0.0784(13) Uani 1 1 d . . . H19A H 0.0441 0.5026 -0.1910 0.094 Uiso 1 1 calc R . . C21 C -0.2448(3) 0.8053(2) -0.47069(18) 0.0353(5) Uani 1 1 d . . . C22 C -0.0318(3) 0.8834(2) -0.4342(2) 0.0452(7) Uani 1 1 d . . . H22A H 0.0599 0.9164 -0.3994 0.054 Uiso 1 1 calc R . . C23 C -0.0940(3) 0.8638(2) -0.5245(2) 0.0473(7) Uani 1 1 d . . . H23A H -0.0542 0.8801 -0.5643 0.057 Uiso 1 1 calc R . . C24 C -0.3312(3) 0.7810(2) -0.6383(2) 0.0458(7) Uani 1 1 d . . . C25 C -0.3305(4) 0.8547(3) -0.6872(3) 0.0674(11) Uani 1 1 d . . . H25A H -0.2646 0.9260 -0.6613 0.081 Uiso 1 1 calc R . . C26 C -0.4287(6) 0.8221(4) -0.7750(3) 0.0863(15) Uani 1 1 d . . . H26A H -0.4288 0.8716 -0.8088 0.104 Uiso 1 1 calc R . . C27 C -0.5248(5) 0.7190(4) -0.8125(3) 0.0752(12) Uani 1 1 d . . . H27A H -0.5910 0.6979 -0.8718 0.090 Uiso 1 1 calc R . . C28 C -0.5252(4) 0.6453(3) -0.7637(3) 0.0720(12) Uani 1 1 d . . . H28A H -0.5915 0.5742 -0.7898 0.086 Uiso 1 1 calc R . . C29 C -0.4283(4) 0.6759(3) -0.6767(2) 0.0583(9) Uani 1 1 d . . . H29A H -0.4281 0.6258 -0.6436 0.070 Uiso 1 1 calc R . . C31 C 0.0301(3) 1.0494(2) -0.23394(17) 0.0321(5) Uani 1 1 d . . . C32 C 0.1026(3) 0.9532(2) -0.1495(2) 0.0446(7) Uani 1 1 d . . . H32A H 0.1098 0.8947 -0.1310 0.054 Uiso 1 1 calc R . . C33 C 0.1782(3) 1.0557(3) -0.1004(2) 0.0492(7) Uani 1 1 d . . . H33A H 0.2472 1.0818 -0.0417 0.059 Uiso 1 1 calc R . . C34 C 0.1878(3) 1.2296(2) -0.1217(2) 0.0454(7) Uani 1 1 d . . . C35 C 0.2353(4) 1.2951(3) -0.1705(3) 0.0625(9) Uani 1 1 d . . . H35A H 0.2302 1.2658 -0.2265 0.075 Uiso 1 1 calc R . . C36 C 0.2910(5) 1.4053(3) -0.1357(4) 0.0845(14) Uani 1 1 d . . . H36A H 0.3242 1.4504 -0.1683 0.101 Uiso 1 1 calc R . . C37 C 0.2977(6) 1.4481(3) -0.0550(4) 0.0951(17) Uani 1 1 d . . . H37A H 0.3349 1.5224 -0.0325 0.114 Uiso 1 1 calc R . . C38 C 0.2507(6) 1.3837(4) -0.0064(3) 0.0941(17) Uani 1 1 d . . . H38A H 0.2567 1.4139 0.0496 0.113 Uiso 1 1 calc R . . C39 C 0.1935(5) 1.2728(3) -0.0402(3) 0.0677(11) Uani 1 1 d . . . H39A H 0.1594 1.2281 -0.0077 0.081 Uiso 1 1 calc R . . C41 C -0.5272(3) 0.7787(2) -0.20318(19) 0.0396(6) Uani 1 1 d . . . C42 C -0.5771(4) 0.8464(3) -0.1848(2) 0.0609(9) Uani 1 1 d . . . H42A H -0.6028 0.8823 -0.2270 0.073 Uiso 1 1 calc R . . C43 C -0.5893(5) 0.8613(5) -0.1032(3) 0.0853(15) Uani 1 1 d . . . H43A H -0.6224 0.9078 -0.0908 0.102 Uiso 1 1 calc R . . C44 C -0.5536(4) 0.8090(5) -0.0420(3) 0.0853(16) Uani 1 1 d . . . H44A H -0.5641 0.8182 0.0118 0.102 Uiso 1 1 calc R . . C45 C -0.5021(4) 0.7424(4) -0.0584(3) 0.0708(12) Uani 1 1 d . . . H45A H -0.4773 0.7067 -0.0158 0.085 Uiso 1 1 calc R . . C46 C -0.4868(3) 0.7281(3) -0.1381(2) 0.0530(8) Uani 1 1 d . . . H46A H -0.4492 0.6843 -0.1482 0.064 Uiso 1 1 calc R . . C51 C -0.5929(3) 0.8190(2) -0.37820(18) 0.0385(6) Uani 1 1 d . . . C52 C -0.7249(3) 0.7724(3) -0.4384(3) 0.0579(9) Uani 1 1 d . . . H52A H -0.7800 0.7007 -0.4458 0.069 Uiso 1 1 calc R . . C53 C -0.7768(4) 0.8310(4) -0.4880(3) 0.0716(12) Uani 1 1 d . . . H53A H -0.8665 0.7981 -0.5290 0.086 Uiso 1 1 calc R . . C54 C -0.7003(4) 0.9339(4) -0.4780(3) 0.0694(11) Uani 1 1 d . . . H54A H -0.7364 0.9730 -0.5110 0.083 Uiso 1 1 calc R . . C55 C -0.5691(5) 0.9813(4) -0.4191(4) 0.0820(14) Uani 1 1 d . . . H55A H -0.5153 1.0530 -0.4125 0.098 Uiso 1 1 calc R . . C56 C -0.5145(4) 0.9249(3) -0.3691(3) 0.0643(10) Uani 1 1 d . . . H56A H -0.4244 0.9584 -0.3291 0.077 Uiso 1 1 calc R . . C61 C -0.6432(3) 0.6087(2) -0.3620(2) 0.0410(6) Uani 1 1 d . . . C62 C -0.7438(4) 0.5630(3) -0.3356(3) 0.0777(14) Uani 1 1 d . . . H62A H -0.7428 0.6019 -0.2852 0.093 Uiso 1 1 calc R . . C63 C -0.8459(5) 0.4605(4) -0.3828(4) 0.0969(19) Uani 1 1 d . . . H63A H -0.9135 0.4308 -0.3644 0.116 Uiso 1 1 calc R . . C64 C -0.8482(4) 0.4027(3) -0.4560(3) 0.0732(12) Uani 1 1 d . . . H64A H -0.9197 0.3352 -0.4899 0.088 Uiso 1 1 calc R . . C65 C -0.7457(4) 0.4437(3) -0.4797(3) 0.0573(9) Uani 1 1 d . . . H65A H -0.7450 0.4027 -0.5281 0.069 Uiso 1 1 calc R . . C66 C -0.6424(3) 0.5461(2) -0.4322(2) 0.0441(6) Uani 1 1 d . . . H66A H -0.5716 0.5729 -0.4479 0.053 Uiso 1 1 calc R . . N1S N -0.3442(15) 1.0918(16) -0.0930(13) 0.170(3) Uiso 0.391(7) 1 d PD A 1 C1S C -0.2519(16) 1.100(2) -0.1017(17) 0.170(3) Uiso 0.391(7) 1 d PD A 1 C2S C -0.133(2) 1.108(2) -0.109(2) 0.170(3) Uiso 0.391(7) 1 d PD A 1 H10B H -0.0967 1.0700 -0.0716 0.256 Uiso 0.391(7) 1 calc PR A 1 H10C H -0.0683 1.1828 -0.0894 0.256 Uiso 0.391(7) 1 calc PR A 1 H10A H -0.1547 1.0780 -0.1721 0.256 Uiso 0.391(7) 1 calc PR A 1 N2S N -0.1836(13) 1.1143(13) -0.1038(11) 0.170(3) Uiso 0.609(7) 1 d PD A 2 C3S C -0.1597(12) 1.1841(12) -0.0466(10) 0.170(3) Uiso 0.609(7) 1 d PD A 2 C4S C -0.1081(15) 1.2762(12) 0.0302(10) 0.170(3) Uiso 0.609(7) 1 d PD A 2 H10F H -0.1418 1.3249 0.0093 0.256 Uiso 0.609(7) 1 calc PR A 2 H10E H -0.0126 1.3123 0.0558 0.256 Uiso 0.609(7) 1 calc PR A 2 H10D H -0.1356 1.2523 0.0761 0.256 Uiso 0.609(7) 1 calc PR A 2 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 Ir 0.02864(6) 0.02920(6) 0.03243(6) 0.01022(4) 0.01603(4) 0.01459(4) P 0.0301(3) 0.0316(3) 0.0364(3) 0.0071(2) 0.0167(3) 0.0156(3) S1 0.0352(3) 0.0310(3) 0.0672(5) 0.0182(3) 0.0279(3) 0.0165(3) S2 0.0315(3) 0.0597(4) 0.0336(3) 0.0127(3) 0.0164(3) 0.0152(3) S3 0.0476(4) 0.0387(3) 0.0382(3) 0.0141(3) 0.0133(3) 0.0236(3) B 0.0312(14) 0.0278(13) 0.0390(15) 0.0075(11) 0.0167(12) 0.0114(11) N11 0.0310(11) 0.0315(11) 0.0612(15) 0.0117(10) 0.0228(11) 0.0149(9) N12 0.0402(14) 0.0363(13) 0.091(2) 0.0199(13) 0.0301(14) 0.0231(11) N21 0.0331(11) 0.0297(10) 0.0389(11) 0.0053(9) 0.0201(10) 0.0080(9) N22 0.0470(14) 0.0369(12) 0.0390(12) 0.0089(10) 0.0259(11) 0.0114(10) N31 0.0301(11) 0.0300(10) 0.0373(11) 0.0105(9) 0.0132(9) 0.0134(9) N32 0.0367(12) 0.0332(11) 0.0388(12) 0.0073(9) 0.0082(10) 0.0121(10) O 0.0716(18) 0.101(2) 0.0399(13) 0.0105(14) 0.0203(13) 0.0248(17) C1 0.0433(16) 0.0507(16) 0.0386(15) 0.0134(12) 0.0216(13) 0.0195(13) C11 0.0334(13) 0.0309(12) 0.0544(16) 0.0118(11) 0.0199(12) 0.0167(11) C12 0.0372(16) 0.0422(16) 0.117(3) 0.0216(19) 0.0428(19) 0.0198(14) C13 0.0444(19) 0.0487(19) 0.148(4) 0.029(2) 0.051(2) 0.0297(16) C14 0.0493(18) 0.0384(15) 0.076(2) 0.0191(15) 0.0260(16) 0.0272(14) C15 0.0566(19) 0.0408(16) 0.067(2) 0.0175(15) 0.0250(17) 0.0279(15) C16 0.064(2) 0.0377(16) 0.076(2) 0.0147(16) 0.0227(19) 0.0223(16) C17 0.075(3) 0.0437(18) 0.099(3) 0.027(2) 0.035(2) 0.0353(19) C18 0.078(3) 0.061(2) 0.117(4) 0.034(3) 0.020(3) 0.047(2) C19 0.058(2) 0.052(2) 0.109(4) 0.022(2) 0.013(2) 0.0310(19) C21 0.0385(14) 0.0316(12) 0.0370(13) 0.0088(10) 0.0213(11) 0.0131(11) C22 0.0385(15) 0.0378(14) 0.0528(17) 0.0055(12) 0.0292(14) 0.0049(12) C23 0.0485(17) 0.0378(14) 0.0515(17) 0.0072(12) 0.0337(15) 0.0065(13) C24 0.0556(18) 0.0443(15) 0.0361(14) 0.0103(12) 0.0272(13) 0.0154(14) C25 0.083(3) 0.0494(19) 0.0508(19) 0.0156(16) 0.0248(19) 0.0162(19) C26 0.112(4) 0.077(3) 0.053(2) 0.030(2) 0.023(2) 0.035(3) C27 0.078(3) 0.088(3) 0.0397(18) 0.0145(19) 0.0168(18) 0.028(2) C28 0.073(3) 0.062(2) 0.0457(19) 0.0062(16) 0.0226(18) 0.004(2) C29 0.066(2) 0.0504(18) 0.0424(16) 0.0115(14) 0.0249(16) 0.0104(16) C31 0.0324(12) 0.0303(12) 0.0339(12) 0.0082(10) 0.0156(10) 0.0140(10) C32 0.0381(15) 0.0412(15) 0.0464(16) 0.0170(12) 0.0090(12) 0.0178(12) C33 0.0404(16) 0.0459(16) 0.0422(15) 0.0120(13) 0.0022(13) 0.0162(13) C34 0.0413(15) 0.0337(14) 0.0457(16) 0.0049(12) 0.0093(13) 0.0128(12) C35 0.063(2) 0.0417(17) 0.073(2) 0.0145(16) 0.0342(19) 0.0120(16) C36 0.086(3) 0.042(2) 0.104(4) 0.019(2) 0.040(3) 0.011(2) C37 0.101(4) 0.038(2) 0.100(4) -0.004(2) 0.025(3) 0.012(2) C38 0.123(4) 0.058(3) 0.066(3) -0.012(2) 0.018(3) 0.036(3) C39 0.087(3) 0.0495(19) 0.0495(19) 0.0044(15) 0.0206(19) 0.0250(19) C41 0.0316(13) 0.0452(15) 0.0391(14) 0.0045(11) 0.0172(11) 0.0152(12) C42 0.062(2) 0.083(3) 0.0456(17) 0.0032(17) 0.0227(16) 0.045(2) C43 0.083(3) 0.127(4) 0.058(2) 0.000(2) 0.035(2) 0.062(3) C44 0.056(2) 0.140(4) 0.045(2) 0.005(2) 0.0274(18) 0.032(3) C45 0.050(2) 0.097(3) 0.0456(18) 0.0229(19) 0.0217(16) 0.015(2) C46 0.0491(18) 0.061(2) 0.0488(17) 0.0199(15) 0.0254(15) 0.0204(16) C51 0.0390(14) 0.0448(15) 0.0355(13) 0.0082(11) 0.0142(11) 0.0252(12) C52 0.0417(17) 0.060(2) 0.064(2) 0.0082(16) 0.0109(15) 0.0284(16) C53 0.054(2) 0.086(3) 0.063(2) 0.006(2) 0.0015(18) 0.046(2) C54 0.082(3) 0.083(3) 0.056(2) 0.0219(19) 0.0144(19) 0.063(3) C55 0.073(3) 0.059(2) 0.109(4) 0.039(2) 0.020(3) 0.039(2) C56 0.0470(19) 0.0465(18) 0.082(3) 0.0212(17) 0.0070(18) 0.0233(15) C61 0.0383(14) 0.0323(13) 0.0519(16) 0.0061(12) 0.0238(13) 0.0133(11) C62 0.061(2) 0.056(2) 0.098(3) -0.015(2) 0.055(2) 0.0004(18) C63 0.075(3) 0.060(2) 0.130(4) -0.011(3) 0.072(3) -0.010(2) C64 0.071(3) 0.0356(16) 0.088(3) -0.0019(17) 0.039(2) 0.0011(17) C65 0.074(2) 0.0357(15) 0.059(2) 0.0039(14) 0.0336(18) 0.0198(16) C66 0.0523(17) 0.0354(14) 0.0490(16) 0.0104(12) 0.0282(14) 0.0190(13) 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 Ir H 1.46(4) . ? Ir C1 1.822(3) . ? Ir B 2.186(3) . ? Ir P 2.4078(7) . ? Ir S2 2.4212(7) . ? Ir S1 2.4833(7) . ? P C61 1.835(3) . ? P C41 1.835(3) . ? P C51 1.836(3) . ? S1 C11 1.714(3) . ? S2 C21 1.710(3) . ? S3 C31 1.684(3) . ? B N31 1.570(3) . ? B N21 1.570(4) . ? B N11 1.574(4) . ? N11 C11 1.347(4) . ? N11 C12 1.390(4) . ? N12 C11 1.365(4) . ? N12 C13 1.391(4) . ? N12 C14 1.445(4) . ? N21 C21 1.334(4) . ? N21 C22 1.394(3) . ? N22 C21 1.367(3) . ? N22 C23 1.391(4) . ? N22 C24 1.439(4) . ? N31 C31 1.373(3) . ? N31 C32 1.395(4) . ? N32 C31 1.379(3) . ? N32 C33 1.392(4) . ? N32 C34 1.436(4) . ? O C1 1.152(4) . ? C12 C13 1.328(5) . ? C14 C15 1.365(5) . ? C14 C19 1.387(5) . ? C15 C16 1.394(5) . ? C16 C17 1.356(6) . ? C17 C18 1.375(6) . ? C18 C19 1.392(6) . ? C22 C23 1.344(5) . ? C24 C25 1.382(5) . ? C24 C29 1.387(5) . ? C25 C26 1.391(6) . ? C26 C27 1.363(7) . ? C27 C28 1.383(6) . ? C28 C29 1.379(5) . ? C32 C33 1.342(4) . ? C34 C39 1.379(5) . ? C34 C35 1.381(5) . ? C35 C36 1.395(5) . ? C36 C37 1.362(8) . ? C37 C38 1.366(8) . ? C38 C39 1.402(6) . ? C41 C42 1.387(4) . ? C41 C46 1.403(5) . ? C42 C43 1.405(5) . ? C43 C44 1.361(7) . ? C44 C45 1.381(7) . ? C45 C46 1.391(5) . ? C51 C52 1.385(4) . ? C51 C56 1.388(5) . ? C52 C53 1.397(5) . ? C53 C54 1.345(6) . ? C54 C55 1.373(6) . ? C55 C56 1.390(5) . ? C61 C66 1.387(4) . ? C61 C62 1.391(5) . ? C62 C63 1.392(5) . ? C63 C64 1.371(6) . ? C64 C65 1.372(6) . ? C65 C66 1.396(4) . ? N1S C1S 1.1540(10) . ? C1S C2S 1.4642(9) . ? N2S C3S 1.1571(10) . ? C3S C4S 1.4662(10) . ? _cod_database_code 4300725