#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013187.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_2013187 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first m95 _journal_page_last m96 _publ_section_title ; [4-Amino-N-(pyrimidin-2-yl)benzenesulfonamido-\kN](triphenylphosphine- \kP)gold(I) ; loop_ _publ_author_name 'Schulz Lang, Ernesto' 'Burrow, Robert Alan' "Marques, Lenice de Louren\,co" _chemical_name_common 'Gold sulfadiazine' _chemical_formula_moiety 'C28 H24 Au N4 O2 P S' _chemical_formula_sum 'C28 H24 Au N4 O2 P S' _chemical_formula_iupac '[Au (C10 H9 N4 O2 S) (C18 H15 P)]' _chemical_formula_weight 708.51 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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' _cell_length_a 11.878(5) _cell_length_b 13.329(5) _cell_length_c 16.677(5) _cell_angle_alpha 90 _cell_angle_beta 104.085(5) _cell_angle_gamma 90 _cell_volume 2561.0(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.838 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Au 0.656917(7) 0.155522(6) 0.194110(5) 0.01488(3) Uani d . 1 . . Au P 0.51967(5) 0.06351(4) 0.22946(3) 0.01384(10) Uani d . 1 . . P C1 0.41685(18) 0.00460(15) 0.14428(13) 0.0158(4) Uani d . 1 . . C C2 0.40778(18) 0.03882(16) 0.06376(13) 0.0181(4) Uani d . 1 . . C H2 0.4525 0.0929 0.0546 0.022 Uiso calc R 1 . . H C3 0.33209(19) -0.00766(18) -0.00270(13) 0.0226(5) Uani d . 1 . . C H3 0.3266 0.0151 -0.0562 0.027 Uiso calc R 1 . . H C4 0.2650(2) -0.08779(18) 0.01085(15) 0.0251(5) Uani d . 1 . . C H4 0.2151 -0.1192 -0.0337 0.03 Uiso calc R 1 . . H C5 0.2716(2) -0.12147(18) 0.09039(15) 0.0261(5) Uani d . 1 . . C H5 0.2251 -0.1744 0.0993 0.031 Uiso calc R 1 . . H C6 0.34796(19) -0.07594(17) 0.15684(14) 0.0220(5) Uani d . 1 . . C H6 0.3532 -0.0993 0.2102 0.026 Uiso calc R 1 . . H C11 0.43587(19) 0.13134(16) 0.28905(13) 0.0171(4) Uani d . 1 . . C C12 0.4929(2) 0.20560(18) 0.34218(14) 0.0241(5) Uani d . 1 . . C H12 0.5706 0.2191 0.3448 0.029 Uiso calc R 1 . . H C13 0.4360(3) 0.2598(2) 0.39120(16) 0.0327(6) Uani d . 1 . . C H13 0.4753 0.3092 0.4266 0.039 Uiso calc R 1 . . H C14 0.3213(2) 0.2404(2) 0.38746(15) 0.0327(6) Uani d . 1 . . C H14 0.283 0.2766 0.4205 0.039 Uiso calc R 1 . . H C15 0.2629(2) 0.1676(2) 0.33508(16) 0.0330(6) Uani d . 1 . . C H15 0.1853 0.1546 0.3331 0.04 Uiso calc R 1 . . H C16 0.3189(2) 0.1130(2) 0.28489(15) 0.0263(5) Uani d . 1 . . C H16 0.2786 0.0647 0.2489 0.032 Uiso calc R 1 . . H C21 0.58780(17) -0.03976(15) 0.29467(12) 0.0152(4) Uani d . 1 . . C C22 0.69602(19) -0.07500(16) 0.28732(13) 0.0188(4) Uani d . 1 . . C H22 0.734 -0.0428 0.252 0.023 Uiso calc R 1 . . H C23 0.7468(2) -0.15789(17) 0.33256(14) 0.0228(5) Uani d . 1 . . C H23 0.8185 -0.1811 0.3275 0.027 Uiso calc R 1 . . H C24 0.6898(2) -0.20615(16) 0.38562(14) 0.0217(5) Uani d . 1 . . C H24 0.7233 -0.2621 0.4154 0.026 Uiso calc R 1 . . H C25 0.5832(2) -0.17082(16) 0.39405(14) 0.0213(5) Uani d . 1 . . C H25 0.5458 -0.2028 0.4299 0.026 Uiso calc R 1 . . H C26 0.53242(19) -0.08785(16) 0.34909(13) 0.0180(4) Uani d . 1 . . C H26 0.4613 -0.0642 0.3552 0.022 Uiso calc R 1 . . H N 0.80060(15) 0.23046(13) 0.17456(11) 0.0173(4) Uani d . 1 . . N C31 0.79122(19) 0.31454(16) 0.12459(13) 0.0178(4) Uani d . 1 . . C N32 0.88187(18) 0.37703(16) 0.13279(13) 0.0268(4) Uani d . 1 . . N C33 0.8673(2) 0.45374(19) 0.07949(17) 0.0343(6) Uani d . 1 . . C H33 0.9289 0.4978 0.0824 0.041 Uiso calc R 1 . . H C34 0.7660(2) 0.4706(2) 0.02083(17) 0.0344(6) Uani d . 1 . . C H34 0.7581 0.5236 -0.0164 0.041 Uiso calc R 1 . . H C35 0.6764(2) 0.40417(19) 0.02042(15) 0.0283(5) Uani d . 1 . . C H35 0.6055 0.4146 -0.0173 0.034 Uiso calc R 1 . . H N36 0.68677(17) 0.32592(14) 0.07146(12) 0.0227(4) Uani d . 1 . . N S 0.92547(5) 0.18562(4) 0.22536(3) 0.01684(10) Uani d . 1 . . S O1 1.01158(14) 0.20031(13) 0.17878(10) 0.0231(3) Uani d . 1 . . O O2 0.90231(14) 0.08390(11) 0.24586(10) 0.0225(3) Uani d . 1 . . O C41 0.96986(18) 0.25159(16) 0.31911(13) 0.0169(4) Uani d . 1 . . C C42 0.96067(18) 0.20450(17) 0.39281(13) 0.0183(4) Uani d . 1 . . C H42 0.9284 0.1408 0.3912 0.022 Uiso calc R 1 . . H C43 0.99970(19) 0.25319(17) 0.46733(14) 0.0207(4) Uani d . 1 . . C H43 0.9943 0.2215 0.5159 0.025 Uiso calc R 1 . . H C44 1.04781(19) 0.35057(16) 0.47091(13) 0.0186(4) Uani d . 1 . . C C45 1.05386(19) 0.39625(17) 0.39597(13) 0.0204(4) Uani d . 1 . . C H45 1.0834 0.461 0.3968 0.025 Uiso calc R 1 . . H C46 1.01685(19) 0.34703(17) 0.32103(14) 0.0201(4) Uani d . 1 . . C H46 1.0235 0.3778 0.2723 0.024 Uiso calc R 1 . . H N44 1.0867(2) 0.39766(17) 0.54478(13) 0.0284(5) Uani d . 1 . . N H44A 1.070(3) 0.375(2) 0.5933(19) 0.040(8) Uiso d . 1 . . H H44B 1.110(3) 0.460(2) 0.5454(17) 0.036(8) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au 0.01356(4) 0.01590(4) 0.01537(4) -0.00328(3) 0.00391(3) -0.00010(3) P 0.0126(2) 0.0146(2) 0.0144(2) -0.00131(19) 0.00350(19) 0.00070(19) C1 0.0136(9) 0.0157(9) 0.0171(9) 0.0008(7) 0.0017(8) -0.0008(7) C2 0.0159(10) 0.0190(10) 0.0201(10) 0.0009(8) 0.0056(8) -0.0002(8) C3 0.0210(11) 0.0299(12) 0.0154(10) 0.0043(9) 0.0015(8) -0.0033(9) C4 0.0191(11) 0.0243(12) 0.0266(12) 0.0028(9) -0.0047(9) -0.0106(9) C5 0.0197(11) 0.0200(11) 0.0348(13) -0.0051(9) -0.0010(10) -0.0002(10) C6 0.0191(11) 0.0210(11) 0.0235(11) -0.0037(9) 0.0004(9) 0.0047(9) C11 0.0175(10) 0.0175(10) 0.0173(10) 0.0046(8) 0.0064(8) 0.0043(8) C12 0.0273(12) 0.0237(12) 0.0239(11) -0.0017(9) 0.0115(10) -0.0037(9) C13 0.0470(16) 0.0272(13) 0.0289(13) 0.0025(12) 0.0190(12) -0.0070(10) C14 0.0436(16) 0.0353(14) 0.0248(12) 0.0195(12) 0.0190(11) 0.0079(11) C15 0.0206(12) 0.0509(17) 0.0301(13) 0.0144(11) 0.0111(10) 0.0100(12) C16 0.0157(11) 0.0382(14) 0.0257(12) 0.0037(10) 0.0060(9) 0.0009(10) C21 0.0149(9) 0.0144(9) 0.0160(9) -0.0010(8) 0.0028(7) -0.0014(7) C22 0.0171(10) 0.0192(10) 0.0211(10) 0.0013(8) 0.0065(8) -0.0004(8) C23 0.0215(11) 0.0208(11) 0.0254(11) 0.0055(9) 0.0044(9) -0.0040(9) C24 0.0251(12) 0.0147(10) 0.0236(11) 0.0021(9) 0.0025(9) 0.0001(8) C25 0.0251(12) 0.0181(11) 0.0201(10) -0.0029(9) 0.0042(9) 0.0051(8) C26 0.0153(10) 0.0196(10) 0.0186(10) -0.0012(8) 0.0032(8) 0.0015(8) N 0.0149(8) 0.0202(9) 0.0164(8) -0.0032(7) 0.0030(7) 0.0024(7) C31 0.0197(10) 0.0182(10) 0.0168(10) -0.0023(8) 0.0067(8) -0.0016(8) N32 0.0248(11) 0.0234(10) 0.0311(11) -0.0078(8) 0.0049(9) 0.0035(8) C33 0.0331(14) 0.0270(13) 0.0433(15) -0.0075(11) 0.0102(12) 0.0075(11) C34 0.0435(16) 0.0252(13) 0.0347(14) 0.0021(12) 0.0100(12) 0.0123(11) C35 0.0265(13) 0.0290(13) 0.0272(12) 0.0030(10) 0.0025(10) 0.0057(10) N36 0.0213(10) 0.0232(10) 0.0232(10) 0.0001(8) 0.0049(8) 0.0033(8) S 0.0144(2) 0.0177(2) 0.0189(2) -0.00074(19) 0.00485(19) -0.00249(19) O1 0.0186(8) 0.0297(9) 0.0235(8) -0.0018(7) 0.0099(6) -0.0059(7) O2 0.0227(8) 0.0164(8) 0.0272(8) 0.0007(6) 0.0038(7) -0.0012(6) C41 0.0132(9) 0.0192(10) 0.0185(10) 0.0013(8) 0.0040(8) -0.0018(8) C42 0.0157(10) 0.0188(10) 0.0207(10) 0.0023(8) 0.0048(8) -0.0007(8) C43 0.0194(11) 0.0242(11) 0.0187(10) 0.0032(9) 0.0048(8) 0.0022(8) C44 0.0177(10) 0.0213(10) 0.0176(10) 0.0024(8) 0.0059(8) -0.0005(8) C45 0.0208(11) 0.0197(11) 0.0211(11) -0.0023(9) 0.0056(9) -0.0019(8) C46 0.0176(10) 0.0227(11) 0.0205(10) 0.0003(9) 0.0059(8) 0.0010(9) N44 0.0374(13) 0.0276(12) 0.0211(10) -0.0067(10) 0.0090(9) -0.0017(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Au N . 2.0707(18) y Au P . 2.2310(8) y Au O2 . 2.9880(19) y Au N36 . 3.134(2) y P C11 . 1.810(2) n P C1 . 1.812(2) n P C21 . 1.818(2) n C1 C6 . 1.396(3) n C1 C2 . 1.397(3) n C2 C3 . 1.391(3) n C2 H2 . 0.93 n C3 C4 . 1.384(3) n C3 H3 . 0.93 n C4 C5 . 1.384(3) n C4 H4 . 0.93 n C5 C6 . 1.389(3) n C5 H5 . 0.93 n C6 H6 . 0.93 n C11 C12 . 1.390(3) n C11 C16 . 1.395(3) n C12 C13 . 1.385(3) n C12 H12 . 0.93 n C13 C14 . 1.372(4) n C13 H13 . 0.93 n C14 C15 . 1.376(4) n C14 H14 . 0.93 n C15 C16 . 1.394(3) n C15 H15 . 0.93 n C16 H16 . 0.93 n C21 C26 . 1.399(3) n C21 C22 . 1.402(3) n C22 C23 . 1.390(3) n C22 H22 . 0.93 n C23 C24 . 1.395(3) n C23 H23 . 0.93 n C24 C25 . 1.390(3) n C24 H24 . 0.93 n C25 C26 . 1.389(3) n C25 H25 . 0.93 n C26 H26 . 0.93 n N C31 . 1.385(3) n N S . 1.6320(19) y C31 N32 . 1.342(3) n C31 N36 . 1.346(3) n N32 C33 . 1.338(3) n C33 C34 . 1.372(4) n C33 H33 . 0.93 n C34 C35 . 1.384(4) n C34 H34 . 0.93 n C35 N36 . 1.333(3) n C35 H35 . 0.93 n S O1 . 1.4405(16) y S O2 . 1.4410(17) y S C41 . 1.759(2) y C41 C46 . 1.386(3) n C41 C42 . 1.408(3) n C42 C43 . 1.378(3) n C42 H42 . 0.93 n C43 C44 . 1.413(3) n C43 H43 . 0.93 n C44 N44 . 1.359(3) n C44 C45 . 1.408(3) n C45 C46 . 1.385(3) n C45 H45 . 0.93 n C46 H46 . 0.93 n N44 H44A . 0.93(3) n N44 H44B . 0.88(3) n