#------------------------------------------------------------------------------ #$Date: 2016-03-10 10:26:31 +0000 (Thu, 10 Mar 2016) $ #$Revision: 178076 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100321.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_1100321 loop_ _publ_author_name 'Kneuper, Heinz-Josef' 'Harms, Klaus' 'Boche, Gernot' _publ_section_title ; Funktionalisierte\"Ubergangsmetallalkyle: Synthese und Kristallstruktur von Ph~3~PAuCHPhSO~2~-t-Bu ; _journal_coden_ASTM JORCAI _journal_issue 1-2 _journal_name_full 'Journal of Organometallic Chemistry' _journal_page_first 275 _journal_page_last 279 _journal_paper_doi 10.1016/0022-328x(89)85350-1 _journal_volume 364 _journal_year 1989 _chemical_formula_sum 'C29 H29 Au O2 P S' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 107.21(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.750(4) _cell_length_b 14.001(5) _cell_length_c 16.751(7) _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C29 H29 Au1 O2 P1 S1' _cod_database_code 1100321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,-1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Au1 Au 0.15502(3) 0.08697(3) 0.34002(2) S1 S 0.0133(2) 0.2089(2) 0.4281(2) P1 P 0.3187(2) 0.0715(2) 0.2955(1) O1 O 0.1225(5) 0.2110(5) 0.4947(3) O2 O 0.0008(6) 0.2872(5) 0.3644(4) C1 C 0.0009(7) 0.0991(7) 0.3807(5) C2 C -0.1108(7) 0.0815(8) 0.3064(5) C3 C -0.1800(9) 0.0048(8) 0.3106(6) C4 C -0.2807(9) -0.0191(8) 0.2441(7) C5 C -0.3113(9) 0.0376(9) 0.1748(6) C6 C -0.2454(9) 0.1169(8) 0.1694(6) C7 C -0.1428(8) 0.1377(7) 0.2342(5) C8 C -0.1060(7) 0.2297(7) 0.4739(5) C9 C -0.2240(8) 0.2412(9) 0.4083(6) C10 C -0.1107(9) 0.1439(7) 0.5293(6) C11 C -0.0711(9) 0.3184(7) 0.5272(6) C12 C 0.2776(7) 0.0387(6) 0.1853(5) C13 C 0.3320(8) -0.0305(6) 0.1509(5) C14 C 0.2928(8) -0.0495(6) 0.0650(5) C15 C 0.1960(8) -0.0009(7) 0.0159(5) C16 C 0.1379(7) 0.0674(6) 0.0483(5) C17 C 0.1787(7) 0.0848(7) 0.1335(5) C18 C 0.3968(7) 0.1827(6) 0.2961(5) C19 C 0.3707(8) 0.2614(7) 0.3395(5) C20 C 0.4281(8) 0.3489(6) 0.3389(6) C21 C 0.5084(8) 0.3587(7) 0.2938(5) C22 C 0.5352(8) 0.2807(7) 0.2516(5) C23 C 0.4802(7) 0.1934(6) 0.2532(5) C24 C 0.4272(8) -0.0150(7) 0.3527(5) C25 C 0.5434(8) 0.0086(8) 0.3940(6) C26 C 0.6229(8) -0.0584(7) 0.4396(6) C27 C 0.585(1) -0.1510(8) 0.4429(6) C28 C 0.471(1) -0.1732(8) 0.4052(7) C29 C 0.392(1) -0.1076(7) 0.3576(7) H1 H -0.1595(9) -0.0339(8) 0.3601(6) H2 H -0.3273(9) -0.0745(8) 0.2474(7) H3 H -0.3801(9) 0.0218(9) 0.1291(6) H4 H -0.2698(9) 0.1578(8) 0.1214(6) H5 H -0.0938(8) 0.1910(7) 0.2292(5) H6 H -0.2164(8) 0.2923(9) 0.3720(6) H7 H -0.2816(8) 0.2585(9) 0.4362(6) H8 H -0.2496(8) 0.1843(9) 0.3761(6) H9 H -0.0354(9) 0.1145(7) 0.5565(6) H10 H -0.1583(9) 0.1011(7) 0.4879(6) H11 H -0.1515(9) 0.1579(7) 0.5698(6) H12 H -0.0826(9) 0.3646(7) 0.4832(6) H13 H 0.0093(9) 0.3221(7) 0.5631(6) H14 H -0.1253(9) 0.3313(7) 0.5590(6) H15 H 0.3975(8) -0.0661(6) 0.1862(5) H16 H 0.3332(8) -0.0958(6) 0.0408(5) H17 H 0.1678(8) -0.0149(7) -0.0428(5) H18 H 0.0713(7) 0.1019(6) 0.0131(5) H19 H 0.1371(7) 0.1302(7) 0.1575(5) H20 H 0.3132(8) 0.2553(7) 0.3697(5) H21 H 0.4115(8) 0.4021(6) 0.3699(6) H22 H 0.5457(8) 0.4192(7) 0.2917(5) H23 H 0.5922(8) 0.2872(7) 0.2210(5) H24 H 0.5002(7) 0.1398(6) 0.2243(5) H25 H 0.5700(8) 0.0730(8) 0.3911(6) H26 H 0.7034(8) -0.0406(7) 0.4687(6) H27 H 0.640(1) -0.1992(8) 0.4718(6) H28 H 0.443(1) -0.2364(8) 0.4116(7) H29 H 0.312(1) -0.1268(7) 0.3279(7) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Au 1.50 O 0.68 P 1.05 S 1.02