############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section C. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section C, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_hh0581_text _audit_creation_method 'IUCr checking CIFGEN version 1.3' _journal_date_recd_electronic 1991-08-30 _journal_date_accepted 1991-12-24 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1992 _journal_volume 48 _journal_issue 8 _journal_page_first 1397 _journal_page_last 1399 _journal_paper_category AM _journal_coeditor_code HH0581 loop_ _publ_author_name 'Schaefer, W.P.' 'McCleskey, T.M.' 'Gray, H.B.' data_hh0581_structure_1_of_1 _chemical_formula_moiety ? _chemical_formula_sum 'C26.84 H48 Au2 Br1.16 N0.84 P2' _chemical_formula_weight 931.09 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _cell_length_a 9.772(3) _cell_length_b 15.366(4) _cell_length_c 20.973(5) _cell_angle_alpha ? _cell_angle_beta 102.53(2) _cell_angle_gamma ? _cell_volume 3074.2(15) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.01 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1774 _exptl_absorpt_coefficient_mu ? _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Au1 .1033(5) .0514(3) .2767(2) .4120(10) Br1 -.0390(3) .1800(2) .26990(10) .829(11) P1 .2421(3) -.0676(2) .29850(10) .380(8) C3 .1926(12) -.1655(7) .2471(5) .49(3) C4 .0418(11) -.1660(7) .2048(4) .43(3) C11 .2406(10) -.1079(6) .3810(4) .34(3) C12 .0925(11) -.1289(7) .3868(5) .51(4) C13 .0878(13) -.1629(8) .4542(6) .63(4) C14 .1522(14) -.1015(9) .5072(5) .68(4) C15 .2992(13) -.0772(8) .5012(5) .63(4) C16 .3061(11) -.0440(7) .4346(5) .53(4) C21 .4234(11) -.0455(7) .2913(4) .44(3) C22 .5298(11) -.1151(7) .3225(5) .45(3) C23 .6716(12) -.0990(9) .3055(5) .60(4) C24 .7251(13) -.0082(9) .3239(5) .62(4) C25 .6173(15) .0621(8) .2962(6) .69(4) C26 .4743(12) .0461(8) .3121(5) .52(4) Au2 .1600(5) .0112(3) .1362(2) .3590(10) Br2 .3068(2) .13700(10) .13650(10) .582(7) P2 .0238(3) -.1084(2) .12780(10) .367(8) C31 -.1640(11) -.0850(7) .0985(4) .43(3) C32 -.2140(12) -.0080(8) .1330(5) .57(4) C33 -.3627(13) .0158(9) .1003(6) .70(5) C34 -.4584(12) -.0628(10) .0983(5) .75(6) C35 -.4088(12) -.1407(9) .0655(6) .72(6) C36 -.2595(11) -.1638(8) .0978(5) .57(5) C41 .0663(11) -.1872(6) .0691(5) .36(3) C42 .2073(12) -.2323(7) .0919(5) .54(4) C43 .2370(13) -.2941(8) .0402(6) .65(4) C44 .2233(13) -.2527(8) -.0260(6) .67(4) C45 .0824(13) -.2105(7) -.0478(5) .59(4) C46 .0539(11) -.1457(7) .0018(5) .53(4) C1 -.0150 .1567 .2698 ? N1 -.0822 .2168 .2666 ? C2 .2802 .1138 .1361 ? N2 .3480 .1725 .1360 ? H3A .2022 -.2147 .2752 ? H3B .2557 -.1706 .2187 ? H4A -.0185 -.1395 .2290 ? H4B .0142 -.2248 .1956 ? H11 .2962 -.1593 .3870 ? H12A .0547 -.1719 .3554 ? H12B .0372 -.0776 .3787 ? H13A .1372 -.2165 .4611 ? H13B -.0073 -.1722 .4564 ? H14A .1560 -.1281 .5483 ? H14B .0964 -.0502 .5038 ? H15A .3568 -.1274 .5103 ? H15B .3333 -.0332 .5324 ? H16A .4015 -.0350 .4331 ? H16B .2571 .0098 .4273 ? H21 .4183 -.0489 .2456 ? H22A .4963 -.1708 .3066 ? H22B .5406 -.1135 .3685 ? H23A .6626 -.1068 .2598 ? H23B .7374 -.1399 .3284 ? H24A .8072 .0016 .3075 ? H24B .7473 -.0031 .3701 ? H25A .6060 .0633 .2500 ? H25B .6515 .1169 .3137 ? H26A .4092 .0874 .2895 ? H26B .5821 .0524 .3578 ? H31 -.1719 -.0687 .0542 ? H32A -.1547 .0406 .1314 ? H32B -.2109 -.0229 .1773 ? H33A -.3648 .0350 .0570 ? H33B -.3941 .0616 .1241 ? H34A -.5497 -.0473 .0750 ? H34B -.4617 -.0781 .1419 ? H35A -.4133 -.1276 .0208 ? H35B -.4677 -.1891 .0686 ? H36A -.2281 -.2098 .0743 ? H36B -.2561 -.1820 .1415 ? H41 -.0015 -.2322 .0658 ? H42A .2066 -.2641 .1306 ? H42B .2793 -.1895 .1007 ? H43A .1729 -.3412 .0365 ? H43B .3300 -.3154 .0544 ? H44A .2340 -.2960 -.0569 ? H44B .2944 -.2097 -.0240 ? H45A .0120 -.2540 -.0539 ? H45B .0792 -.1809 -.0880 ? H46A -.0383 -.1233 -.0126 ? H46B .1196 -.0994 .0053 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Au1 Br1 2.403(3) Au1 P1 2.264(3) Au1 C1 1.976 P1 C3 1.851(11) P1 C11 1.842(10) P1 C21 1.843(11) C3 C4 1.547(15) Au2 Br2 2.406(2) Au2 P2 2.254(3) Au2 C2 1.966 P2 C31 1.841(11) P2 C41 1.837(10) P2 C4 1.816(10) C1 N1 1.127 C2 N2 1.119