#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4300733.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_4300733 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_name_common [Au(PhTm)(PEt3)] _chemical_formula_sum 'C24 H35 Au B N6 P S3' _chemical_formula_weight 742.54 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 13.9270(4) _cell_length_b 14.4549(4) _cell_length_c 14.5183(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2922.72(13) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.687 _diffrn_ambient_temperature 123(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 S3 S 0.81327(16) 1.27005(15) 0.17163(15) 0.0363(5) Uani 1 1 d . . . C21 C 0.7509(5) 0.5802(5) -0.0004(10) 0.0438(17) Uani 1 1 d . . . H21A H 0.71 0.6197 0.0392 0.053 Uiso 1 1 calc R . . H21B H 0.7327 0.5926 -0.0651 0.053 Uiso 1 1 calc R . . N6 N 0.6232(5) 1.2335(4) 0.1579(4) 0.0283(13) Uani 1 1 d . . . N5 N 0.7116(4) 1.1264(4) 0.0949(3) 0.0238(12) Uani 1 1 d . . . C13 C 0.8528(5) 1.1542(5) -0.0194(4) 0.0233(16) Uani 1 1 d . . . C14 C 0.9517(6) 1.1631(5) -0.0260(4) 0.0341(19) Uani 1 1 d . . . H14 H 0.9915 1.123 0.009 0.041 Uiso 1 1 calc R . . C20 C 0.9246(8) 0.5564(8) -0.1610(6) 0.053(3) Uani 1 1 d . . . H20A H 0.9646 0.5146 -0.1977 0.079 Uiso 1 1 calc R . . H20B H 0.9392 0.6207 -0.1774 0.079 Uiso 1 1 calc R . . H20C H 0.8567 0.5437 -0.1735 0.079 Uiso 1 1 calc R . . C9 C 0.7148(6) 1.2085(5) 0.1393(5) 0.0264(16) Uani 1 1 d . . . C22 C 0.7285(7) 0.4786(6) 0.0213(9) 0.061(3) Uani 1 1 d . . . H22A H 0.6599 0.467 0.0116 0.092 Uiso 1 1 calc R . . H22B H 0.7452 0.4655 0.0856 0.092 Uiso 1 1 calc R . . H22C H 0.7661 0.4385 -0.0194 0.092 Uiso 1 1 calc R . . C23 C 0.9071(6) 0.5808(8) 0.1323(6) 0.043(2) Uani 1 1 d . . . H23A H 0.8915 0.5145 0.1409 0.051 Uiso 1 1 calc R . . H23B H 0.9772 0.5882 0.1408 0.051 Uiso 1 1 calc R . . C10 C 0.6162(5) 1.1023(5) 0.0846(4) 0.0282(16) Uani 1 1 d . . . H10 H 0.5933 1.048 0.055 0.034 Uiso 1 1 calc R . . C15 C 0.9941(7) 1.2292(6) -0.0826(6) 0.040(2) Uani 1 1 d . . . H15 H 1.0621 1.2327 -0.0865 0.048 Uiso 1 1 calc R . . C19 C 0.9446(7) 0.5417(6) -0.0615(5) 0.040(2) Uani 1 1 d . . . H19A H 1.0138 0.553 -0.0501 0.048 Uiso 1 1 calc R . . H19B H 0.9314 0.4761 -0.0463 0.048 Uiso 1 1 calc R . . C2 C 0.8644(6) 1.0430(6) 0.2093(5) 0.0331(18) Uani 1 1 d . . . H2 H 0.8249 1.0856 0.2416 0.04 Uiso 1 1 calc R . . C11 C 0.5614(6) 1.1674(5) 0.1228(5) 0.0318(17) Uani 1 1 d . . . H11 H 0.4933 1.1682 0.1254 0.038 Uiso 1 1 calc R . . C12 C 0.5934(6) 1.3163(6) 0.2092(6) 0.0368(19) Uani 1 1 d . . . H12A H 0.6121 1.3098 0.274 0.055 Uiso 1 1 calc R . . H12B H 0.5235 1.3233 0.2049 0.055 Uiso 1 1 calc R . . H12C H 0.6246 1.371 0.1829 0.055 Uiso 1 1 calc R . . C8 C 0.6449(7) 0.7848(5) -0.0818(6) 0.038(2) Uani 1 1 d . . . H8A H 0.6927 0.7393 -0.1019 0.057 Uiso 1 1 calc R . . H8B H 0.5924 0.7872 -0.1267 0.057 Uiso 1 1 calc R . . H8C H 0.6195 0.7668 -0.0215 0.057 Uiso 1 1 calc R . . C18 C 0.7976(6) 1.2185(5) -0.0718(5) 0.0335(18) Uani 1 1 d . . . H18 H 0.7296 1.217 -0.0671 0.04 Uiso 1 1 calc R . . C4 C 1.0484(7) 0.8701(7) 0.1868(6) 0.048(2) Uani 1 1 d . . . H4A H 1.0229 0.8077 0.1769 0.072 Uiso 1 1 calc R . . H4B H 1.0753 0.8745 0.2491 0.072 Uiso 1 1 calc R . . H4C H 1.0989 0.8828 0.1415 0.072 Uiso 1 1 calc R . . C16 C 0.9379(8) 1.2899(6) -0.1334(6) 0.047(2) Uani 1 1 d . . . H16 H 0.9673 1.3358 -0.1707 0.056 Uiso 1 1 calc R . . C24 C 0.8553(7) 0.6369(8) 0.2047(6) 0.056(3) Uani 1 1 d . . . H24A H 0.8753 0.6163 0.2661 0.084 Uiso 1 1 calc R . . H24B H 0.7859 0.6284 0.1978 0.084 Uiso 1 1 calc R . . H24C H 0.8712 0.7026 0.197 0.084 Uiso 1 1 calc R . . C17 C 0.8400(8) 1.2833(6) -0.1295(6) 0.045(3) Uani 1 1 d . . . H17 H 0.8011 1.3229 -0.1661 0.054 Uiso 1 1 calc R . . Au1 Au 0.907111(18) 0.768166(16) 0.00020(2) 0.03003(8) Uani 1 1 d . . . S1 S 0.96379(13) 0.91963(11) -0.01144(16) 0.0286(4) Uani 1 1 d . . . P1 P 0.87487(15) 0.61514(13) 0.01560(15) 0.0336(5) Uani 1 1 d . . . N4 N 0.6896(5) 0.8752(4) -0.0750(4) 0.0236(14) Uani 1 1 d . . . S2 S 0.70073(17) 0.87232(17) 0.11190(14) 0.0369(5) Uani 1 1 d . . . C5 C 0.7161(4) 0.9176(4) 0.0041(7) 0.0264(13) Uani 1 1 d . . . N3 N 0.7543(4) 1.0016(4) -0.0191(3) 0.0231(14) Uani 1 1 d . . . B1 B 0.7970(6) 1.0787(5) 0.0432(5) 0.0217(16) Uani 1 1 d . . . N2 N 0.9717(4) 0.9373(4) 0.1764(4) 0.0296(14) Uani 1 1 d . . . C7 C 0.7116(6) 0.9314(5) -0.1493(5) 0.0284(16) Uani 1 1 d . . . H7 H 0.7006 0.9179 -0.2125 0.034 Uiso 1 1 calc R . . C3 C 0.9292(6) 0.9857(6) 0.2472(5) 0.037(2) Uani 1 1 d . . . H3 H 0.9433 0.9797 0.311 0.044 Uiso 1 1 calc R . . N1 N 0.8649(4) 1.0291(4) 0.1145(4) 0.0222(12) Uani 1 1 d . . . C1 C 0.9309(5) 0.9641(5) 0.0965(5) 0.0261(16) Uani 1 1 d . . . C6 C 0.7508(6) 1.0076(5) -0.1155(5) 0.0284(16) Uani 1 1 d . . . H6 H 0.7731 1.0585 -0.151 0.034 Uiso 1 1 calc R . . 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 S3 0.0282(10) 0.0375(11) 0.0432(12) -0.0189(10) 0.0030(9) -0.0024(9) C21 0.035(4) 0.036(4) 0.060(4) 0.016(7) -0.003(7) -0.001(3) N6 0.025(3) 0.033(3) 0.028(3) -0.001(3) 0.003(3) 0.005(3) N5 0.018(3) 0.029(3) 0.024(3) -0.003(2) -0.001(2) 0.000(3) C13 0.028(4) 0.023(3) 0.019(4) -0.004(3) 0.001(3) 0.000(3) C14 0.042(5) 0.031(4) 0.030(4) -0.011(3) -0.001(3) -0.006(4) C20 0.059(7) 0.052(7) 0.047(6) 0.005(5) 0.008(5) 0.016(5) C9 0.023(4) 0.030(4) 0.027(3) 0.001(3) 0.003(3) 0.002(3) C22 0.037(5) 0.041(5) 0.105(11) 0.009(5) 0.008(5) -0.003(4) C23 0.030(5) 0.056(6) 0.043(5) 0.021(4) -0.007(4) 0.004(4) C10 0.029(4) 0.030(4) 0.025(3) -0.003(3) -0.003(3) -0.002(3) C15 0.037(5) 0.042(5) 0.042(4) -0.010(4) 0.015(4) -0.023(4) C19 0.049(5) 0.039(5) 0.033(4) 0.004(4) 0.005(4) 0.013(4) C2 0.029(4) 0.048(5) 0.023(4) -0.010(3) 0.002(3) -0.008(4) C11 0.018(4) 0.036(4) 0.042(4) -0.001(3) 0.000(3) 0.001(3) C12 0.028(4) 0.033(5) 0.049(5) -0.011(4) 0.012(4) 0.001(4) C8 0.042(5) 0.032(5) 0.040(5) -0.001(3) -0.005(4) -0.008(4) C18 0.030(5) 0.040(5) 0.030(4) -0.002(3) 0.001(3) 0.001(4) C4 0.044(5) 0.055(6) 0.045(5) 0.024(4) -0.001(4) 0.012(5) C16 0.066(7) 0.033(5) 0.041(5) -0.002(4) 0.018(5) -0.008(5) C24 0.055(7) 0.077(7) 0.036(5) 0.006(4) 0.004(4) 0.000(6) C17 0.073(8) 0.026(5) 0.038(5) 0.003(4) 0.004(4) 0.004(5) Au1 0.03008(13) 0.02625(13) 0.03376(13) 0.0010(2) 0.0022(2) 0.00411(11) S1 0.0292(9) 0.0272(8) 0.0295(11) 0.0002(9) 0.0079(9) 0.0044(6) P1 0.0306(10) 0.0287(9) 0.0414(15) 0.0040(9) 0.0019(9) 0.0031(8) N4 0.024(4) 0.020(3) 0.027(3) 0.000(3) -0.003(3) 0.003(3) S2 0.0437(14) 0.0378(12) 0.0293(10) 0.0076(10) 0.0012(10) -0.0080(10) C5 0.023(3) 0.023(3) 0.033(3) -0.004(5) -0.001(4) 0.000(2) N3 0.020(3) 0.029(3) 0.020(4) 0.001(2) -0.003(2) 0.003(2) B1 0.025(5) 0.017(4) 0.023(3) -0.001(3) -0.003(3) 0.001(3) N2 0.027(4) 0.037(4) 0.025(3) 0.003(3) 0.001(3) -0.001(3) C7 0.034(4) 0.026(4) 0.026(4) -0.004(3) -0.006(3) 0.000(3) C3 0.036(5) 0.045(5) 0.031(4) 0.010(4) -0.002(3) -0.005(4) N1 0.022(3) 0.024(3) 0.021(3) -0.002(2) 0.001(2) 0.000(3) C1 0.028(4) 0.027(4) 0.023(3) 0.005(3) 0.000(3) -0.003(3) C6 0.039(5) 0.025(4) 0.021(3) -0.002(3) 0.005(3) 0.003(3) 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 S3 C9 1.700(8) . ? C21 C22 1.534(11) . ? C21 P1 1.813(7) . ? N6 C9 1.354(10) . ? N6 C11 1.383(10) . ? N6 C12 1.469(10) . ? N5 C9 1.352(9) . ? N5 C10 1.382(9) . ? N5 B1 1.568(9) . ? C13 C14 1.386(11) . ? C13 C18 1.426(10) . ? C13 B1 1.620(10) . ? C14 C15 1.393(11) . ? C20 C19 1.486(12) . ? C23 C24 1.512(13) . ? C23 P1 1.821(8) . ? C10 C11 1.332(10) . ? C15 C16 1.387(14) . ? C19 P1 1.825(8) . ? C2 C3 1.342(12) . ? C2 N1 1.391(8) . ? C8 N4 1.451(10) . ? C18 C17 1.388(12) . ? C4 N2 1.452(10) . ? C16 C17 1.369(16) . ? Au1 P1 2.2682(19) . ? Au1 S1 2.3335(17) . ? S1 C1 1.755(7) . ? N4 C5 1.353(11) . ? N4 C7 1.386(9) . ? S2 C5 1.710(10) . ? C5 N3 1.368(8) . ? N3 C6 1.402(8) . ? N3 B1 1.553(9) . ? B1 N1 1.573(9) . ? N2 C1 1.348(9) . ? N2 C3 1.378(10) . ? C7 C6 1.324(10) . ? N1 C1 1.340(9) . ?