#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005026.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_2005026 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1365 _journal_page_last 1367 _publ_section_title ; 2-Triphenylstannyl-1,2-benzisothiazol-3(2H)-one 1,1-Dioxide-Triphenylphosphine Oxide (1/1) ; _chemical_formula_iupac '[Sn(C6 H5)3 (C7 H4 N O3 S)(C18 H15 O P)]' _chemical_formula_moiety '[Sn(C6 H5)3 (C7 H4 S N O3)][P O(C18 H15)]' _chemical_formula_sum 'C43 H34 N O4 P S Sn' _chemical_formula_weight 810.43 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _symmetry_space_group_name_H-M 'C2/c' _cell_length_a 34.086(5) _cell_length_b 10.0389(9) _cell_length_c 23.778(4) _cell_angle_alpha 90 _cell_angle_beta 110.114(6) _cell_angle_gamma 90 _cell_volume 7640(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.409 _cell_measurement_temperature 300(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sn1 1 .133630(10) .24041(3) .023570(10) .04020(10) S1 1 .12022(4) .4416(2) .13850(6) .0553(4) P1 1 .10697(4) .06130(10) -0.12375(6) .0475(3) O1 1 .10170(10) .5501(4) .0998(2) .0830(10) O2 1 .09330(10) .3582(5) .1573(2) .0870(10) O3 1 .21760(10) .3009(4) .1293(2) .0568(9) O4 1 .12820(10) .1210(3) -.06340(10) .0516(9) N1 1 .14880(10) .3524(4) .1097(2) .0450(10) C1 1 .06730(10) .2628(4) -.0085(2) .0450(10) C2 1 .04390(10) .1477(3) -.0120(2) .094(2) H2 1 .0572(2) .0672(4) .0018(3) .141 C3 1 .00050(10) .1530(4) -.0359(2) .122(3) H3 1 -.0152(2) .0760(5) -.0382(3) .183 C4 1 -.01950(10) .2733(5) -.0565(2) .080(2) H4 1 -.04850(10) .2769(7) -.0725(3) .120 C5 1 .00390(10) .3884(4) -.0530(2) .076(2) H5 1 -.0094(2) .4689(4) -.0668(3) .114 C6 1 .04730(10) .3831(3) -.0291(2) .073(2) H6 1 .0630(2) .4601(4) -.0268(3) .109 C7 1 .15210(10) .0564(3) .06990(10) .0450(10) C8 1 .17450(10) -.0397(4) .0517(2) .060(2) H8 1 .1821(2) -.0249(5) .0182(2) .090 C9 1 .18570(10) -0.1580(3) .0837(2) .088(2) H9 1 .2008(2) -0.2223(4) .0715(3) .132 C10 1 .1745(2) -0.1801(3) .1338(2) .094(2) H10 1 .1820(2) -0.2593(4) .1552(3) .142 C11 1 .15200(10) -.0840(5) .1520(2) .093(2) H11 1 .1445(2) -.0988(6) .1855(2) .140 C12 1 .14080(10) .0342(4) .1201(2) .071(2) H12 1 .1258(2) .0985(5) .1322(2) .107 C13 1 .16850(10) .3784(3) -.0089(2) .0470(10) C14 1 .15810(10) .5128(4) -.0125(2) .076(2) H14 1 .1370(2) .5424(5) .0009(3) .114 C15 1 .1792(2) .6028(3) -.0362(2) .103(3) H15 1 .1723(2) .6927(3) -.0386(3) .154 C16 1 .21070(10) .5584(4) -.0563(2) .096(2) H16 1 .2248(2) .6187(6) -.0721(3) .144 C17 1 .22110(10) .4240(5) -.0527(2) .080(2) H17 1 .24220(10) .3944(7) -.0661(3) .119 C18 1 .20000(10) .3340(3) -.0290(2) .062(2) H18 1 .2069(2) .2441(4) -.0266(3) .092 C19 1 .16170(10) .4968(3) .19990(10) .0490(10) C20 1 .16300(10) .5829(4) .2463(2) .069(2) H20 1 .13840(10) .6206(5) .2477(2) .103 C21 1 .20090(10) .6127(4) .29050(10) .080(2) H21 1 .2017(2) .6703(5) .3215(2) .121 C22 1 .23760(10) .5565(4) .28830(10) .078(2) H22 1 .26300(10) .5764(6) .3179(2) .117 C23 1 .23640(10) .4704(4) .2420(2) .063(2) H23 1 .26090(10) .4327(5) .2405(2) .095 C24 1 .19840(10) .4405(3) .19780(10) .0450(10) C25 1 .1910(2) .3575(5) .1436(2) .0440(10) C26 1 .08560(10) .1871(4) -0.1790(2) .059(2) C27 1 .0705(2) .1568(5) -0.2398(2) .121(3) H27 1 .0716(3) .0696(5) -0.2524(3) .181 C28 1 .0537(2) .2567(7) -0.2816(2) .147(5) H28 1 .0436(3) .2364(9) -0.3223(2) .221 C29 1 .0520(2) .3869(6) -0.2627(3) .126(4) H29 1 .0408(2) .4538(8) -0.2907(3) .188 C30 1 .0671(2) .4173(4) -0.2020(3) .144(4) H30 1 .0660(3) .5044(4) -0.1894(4) .216 C31 1 .0839(2) .3174(5) -0.1601(2) .109(3) H31 1 .0940(2) .3377(6) -0.1195(2) .164 C32 1 .14380(10) -.0335(4) -0.1459(2) .0550(10) C33 1 .13110(10) -0.1352(5) -0.1880(2) .107(3) H33 1 .10290(10) -0.1556(7) -0.2054(3) .161 C34 1 .1607(2) -0.2063(5) -0.2040(2) .129(4) H34 1 .1522(3) -0.2743(6) -0.2321(3) .193 C35 1 .2028(2) -0.1758(5) -0.1779(2) .108(3) H35 1 .2226(2) -0.2234(7) -0.1886(3) .162 C36 1 .21550(10) -.0742(5) -0.1358(2) .093(2) H36 1 .24370(10) -.0538(7) -0.1184(3) .140 C37 1 .18590(10) -.0030(4) -0.1198(2) .074(2) H37 1 .1944(2) .0650(5) -.0917(2) .111 C38 1 .06610(10) -.0523(4) -0.1247(2) .062(2) C39 1 .07720(10) -0.1585(5) -.0848(3) .128(4) H39 1 .10500(10) -0.1704(8) -.0606(4) .193 C40 1 .0468(2) -0.2469(5) -.0810(3) .167(5) H40 1 .0542(3) -0.3180(7) -.0544(4) .250 C41 1 .0054(2) -0.2292(6) -0.1172(3) .137(4) H41 1 -.0150(2) -0.2884(8) -0.1147(5) .205 C42 1 -.00570(10) -0.1230(7) -0.1571(3) .177(5) H42 1 -.03340(10) -0.1111(9) -0.1813(4) .265 C43 1 .0247(2) -.0346(6) -0.1608(2) .157(5) H43 1 .0173(2) .0365(8) -0.1875(3) .235