#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101170.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101170 loop_ _publ_author_name 'Dodd, I. M.' 'Hao, Q.' 'Harding, M. M.' 'Prince, S. M.' _publ_section_title ; Structure determination with Laue diffraction data -- including refinement when anomalous scatterers are present ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 441 _journal_page_last 447 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C51 H37 Au O8 Os3 P3 , P F6 , .5C6 H5 Cl' _chemical_formula_sum 'C53 H39.5 Au Cl0.5 F6 O8 Os3 P4' _chemical_formula_weight 1838.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.60(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 37.46(4) _cell_length_b 9.645(10) _cell_length_c 34.86(4) _cell_volume 12188(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 8.12 _exptl_crystal_density_diffrn 2.00 _exptl_crystal_F_000 6848 _[local]_cod_data_source_file li0165.cif _[local]_cod_data_source_block li0165a _cod_original_cell_volume 12188 _cod_database_code 2101170 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Os(1) .17700(10) .17940(10) .19450(10) .0400(10) Os(2) .16310(10) .02900(10) .11730(10) .0370(10) Os(3) .19200(10) -.10710(10) .18720(10) .0450(10) Au(1) .23450(10) -.07100(10) .13280(10) .0450(10) Cl(1)* .3136(4) .4684(10) .0118(4) .085(9) P(1) .11510(10) .1139(3) .18280(10) .0430(10) P(2) .28850(10) -.1241(4) .11590(10) .048(2) P(3) .10470(10) .1289(3) .09330(10) .0410(10) O(1) .1551(6) -.1794(15) .0524(5) .077(11) O(2) .2044(5) .2156(14) .0731(5) .075(12) O(3) .2675(3) -.0462(18) .2388(5) .074(6) O(4) .2108(5) -.4002(12) .1679(8) .095(11) O(5) .1660(5) -.191(2) .2591(5) .094(10) O(6) .1521(4) .4758(12) .1992(5) .072(9) O(7) .1984(7) .150(3) .2839(4) .103(15) O(8) .2559(4) .2506(16) .1924(6) .076(7) C(1) .1581(4) -.1044(15) .0772(5) .052(3) C(2) .1898(4) .1489(13) .0897(4) .046(3) C(3) .2397(4) -.0642(17) .2192(5) .056(3) C(4) .2042(5) -.2943(16) .1738(6) .061(4) C(5) .1754(6) -.150(2) .2332(6) .069(4) C(6) .1614(4) .3710(14) .1965(5) .051(3) C(7) .1889(4) .1587(16) .2506(4) .053(3) C(8) .2265(4) .2216(18) .1923(5) .055(3) C(9) .0882(4) .1902(14) .1358(3) .046(3) P(4) .0126(2) .4118(7) .3919(2) .093(4) F(1) .0184(7) .426(3) .3505(5) .180(16) F(2) .0192(5) .5655(14) .3984(7) .186(17) F(3) -.0283(4) .4396(17) .3750(7) .141(8) F(4) .0057(5) .2585(14) .3852(7) .176(15) F(5) .0075(8) .397(3) .4335(5) .185(19) F(6) .0535(4) .385(2) .4079(7) .172(8) C(11) .3297(3) -.0428(14) .1450(4) .063(4) C(12) .3579(4) -.0048(18) .1277(3) .103(8) C(13) .3894(4) .0599(19) .1504(5) .088(6) C(14) .3926(3) .0865(18) .1903(5) .095(7) C(15) .3644(4) .0485(16) .2076(3) .079(5) C(16) .3330(3) -.0162(14) .1849(4) .064(4) C(21) .2978(3) -.3072(8) .1210(5) .057(3) C(22) .3334(3) -.3609(11) .1318(5) .068(4) C(23) .3387(3) -.5033(12) .1358(6) .071(5) C(24) .3085(4) -.5920(8) .1290(6) .089(6) C(25) .2730(3) -.5382(12) .1182(7) .084(6) C(26) .2676(3) -.3958(13) .1143(6) .084(6) C(31) .2867(4) -.0795(13) .0653(3) .059(3) C(32) .2828(5) .0591(12) .0541(4) .079(5) C(33) .2826(7) .0972(13) .0156(5) .099(8) C(34) .2862(7) -.0033(19) -.0117(4) .092(7) C(35) .2901(7) -.1419(17) -.0006(4) .111(9) C(36) .2903(5) -.1800(11) .0380(4) .081(5) C(41) .1092(3) -.0638(8) .1711(3) .053(3) C(42) .0804(3) -.1411(11) .1788(4) .063(4) C(43) .0732(3) -.2735(11) .1630(4) .073(5) C(44) .0947(3) -.3287(8) .1396(4) .063(4) C(45) .1235(3) -.2514(9) .1319(3) .053(3) C(46) .1307(2) -.1189(8) .1477(3) .045(2) C(51) .0697(3) .0144(11) .0645(4) .052(3) C(52) .0737(4) -.0229(15) .0273(4) .076(5) C(53) .0506(5) -.1223(17) .0051(4) .091(6) C(54) .0234(4) -.1844(16) .0200(5) .090(6) C(55) .0194(4) -.1471(16) .0572(5) .091(7) C(56) .0425(4) -.0477(15) .0794(4) .076(5) C(61) .1008(3) .2811(10) .0634(4) .046(2) C(62) .1287(3) .3798(12) .0719(4) .063(4) C(63) .1257(5) .4995(13) .0491(6) .079(5) C(64) .0949(7) .5205(19) .0178(7) .138(14) C(65) .0669(6) .422(2) .0093(7) .116(10) C(66) .0699(4) .3021(17) .0321(6) .103(8) C(71) .0902(4) .1612(14) .2187(4) .063(4) C(72) .1008(4) .1007(14) .2560(4) .079(5) C(73) .0853(5) .1457(18) .2861(4) .090(6) C(74) .0592(6) .251(2) .2788(5) .109(10) C(75) .0486(5) .3117(16) .2415(5) .097(7) C(76) .0641(4) .2667(14) .2114(4) .070(4) C(81)* .3589(11) .445(4) .0331(15) .089(12) C(82)* .3814(18) .550(4) .053(2) .13(2) C(83)* .415(2) .517(6) .080(3) .17(3) C(84)* .4255(18) .380(7) .086(3) .14(3) C(85)* .4031(16) .274(5) .066(2) .15(2) C(86)* .3697(13) .307(4) .0395(16) .086(11) H(9A) .0624(4) .1658(14) .1318(3) .056 H(9B) .0902(4) .2905(14) .1374(3) .056 H(12) .3557(6) -.023(3) .1010(4) .123 H(13) .4082(5) .085(3) .139(3) .105 H(14) .4137(4) .130(3) .2055(6) .114 H(15) .3666(6) .066(2) .2343(3) .095 H(16) .3141(5) -.042(2) .1965(5) .077 H(22) .3536(3) -.3016(15) .1363(8) .082 H(23) .3625(3) -.5393(17) .1430(9) .085 H(24) .3121(6) -.6872(9) .1316(9) .107 H(25) .2528(4) -.5975(16) .1137(10) .101 H(26) .2438(3) -.3598(18) .1071(9) .100 H(32) .2803(8) .1264(15) .0724(5) .095 H(33) .2800(10) .1900(14) .0081(7) .119 H(35) .2926(10) -.209(2) -.0188(5) .133 H(36) .2929(8) -.2727(11) .0454(6) .097 H(42) .0660(4) -.1042(15) .1944(5) .075 H(43) .0540(4) -.3253(14) .1681(6) .088 H(44) .0899(4) -.4173(9) .1290(5) .075 H(45) .1379(4) -.2882(13) .1162(4) .063 H(52) .0919(5) .019(2) .0173(6) .092 H(53) .0533(7) -.147(2) -.0198(4) .109 H(54) .0080(6) -.251(2) .0051(6) .108 H(55) .0012(5) -.189(2) .0672(7) .110 H(56) .0398(6) -.023(2) .1043(4) .092 H(62) .1494(4) .3658(19) .0928(6) .076 H(63) .1444(6) .5655(18) .0548(8) .095 H(64) .0929(9) .601(2) .0025(9) .166 H(65) .0463(8) .436(3) -.0116(9) .139 H(66) .0512(5) .236(2) .0264(8) .124 H(72) .1183(6) .030(2) .2609(6) .094 H(73) .0924(7) .105(3) .3111(4) .108 H(74) .0488(8) .281(3) .2990(6) .131 H(75) .0311(7) .382(2) .2366(7) .117 H(76) .0570(6) .307(2) .1865(4) .084 H(82) .374(3) .642(4) .049(3) .157 H(83) .430(3) .588(7) .093(4) .204 H(84) .448(2) .358(9) .104(4) .173 H(85) .410(2) .182(5) .070(3) .175 H(86) .3547(18) .237(4) .026(2) .103 _journal_paper_doi 10.1107/S0108768193014442