#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005306.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_2005306 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1886 _journal_page_last 1889 _publ_section_title ; N-Phenyl-2-(triphenylstannylseleno)benzamide and 2-Methylseleno-N-phenylbenzamide ; _chemical_formula_iupac 'C31 H25 N1 O1 Se1 Sn1' _chemical_formula_sum 'C31 H25 N1 O1 Se1 Sn1' _chemical_formula_weight 625.195 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 9.932(1) _cell_length_b 35.972(6) _cell_length_c 30.363(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 10848(3) _cell_formula_units_Z 16 _exptl_crystal_density_diffrn 1.531 _cell_measurement_temperature 293(1) 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 Sn 1 .09321(4) .21794(1) .16168(1) .0502(1) Se 1 .26083(6) .23904(2) .10403(2) .0580(2) O 1 .2685(3) .2423(1) .0002(1) .058(1) N 1 .0480(5) .2345(1) -.0165(2) .051(1) C1 1 .1555(5) .2798(1) .0815(2) .046(1) C2 1 .1095(5) .2802(1) .0379(2) .040(1) C3 1 .0290(5) .3097(2) .0244(2) .054(2) H3 1 -.0066(5) .3095(2) -.0039(2) .04(2) C4 1 .0006(6) .3390(2) .0518(2) .065(2) H4 1 -.0508(6) .3589(2) .0418(2) .08(2) C5 1 .0487(6) .3388(2) .0942(2) .072(2) H5 1 .0291(6) .3584(2) .1132(2) .06(2) C6 1 .1260(6) .3095(2) .1084(2) .061(2) H6 1 .1593(6) .3097(2) .1370(2) .01(1) C7 1 .1512(6) .2506(1) .0061(2) .043(1) C8 1 .0600(5) .2051(2) -.0467(2) .046(1) C9 1 .1647(6) .2026(2) -.0764(2) .064(2) H9 1 .2317(6) .2207(2) -.0770(2) .04(1) C10 1 .1685(7) .1733(2) -0.1050(2) .085(2) H10 1 .2396(7) .1716(2) -0.1249(2) .07(2) C11 1 .0710(8) .1464(2) -0.1055(2) .081(2) H11 1 .0753(8) .1266(2) -0.1252(2) .09(2) C12 1 -.0319(8) .1493(2) -.0763(2) .081(2) H12 1 -.0985(8) .1311(2) -.0758(2) .09(2) C13 1 -.0394(6) .1783(2) -.0477(2) .065(2) H13 1 -0.1123(6) .1802(2) -.0286(2) .07(2) C14 1 .0426(6) .2573(2) .2115(2) .058(2) C15 1 -.0484(7) .2849(2) .2053(2) .099(3) H15 1 -.0876(7) .2878(2) .1777(2) .09(2) C16 1 -.0847(9) .3090(2) .2388(3) .114(3) H16 1 -0.1453(9) .3282(2) .2335(3) .16(4) C17 1 -.0315(8) .3044(2) .2793(3) .104(3) H17 1 -.0582(8) .3200(2) .3022(3) .09(2) C18 1 .0584(9) .2780(2) .2868(3) .107(3) H18 1 .0963(9) .2754(2) .3146(3) .19(4) C19 1 .0959(8) .2543(2) .2528(2) .088(2) H19 1 .1591(8) .2358(2) .2583(2) .08(2) C20 1 -.0925(6) .2023(2) .1316(2) .052(1) C21 1 -0.1042(6) .1921(2) .0881(2) .060(2) H21 1 -.0278(6) .1916(2) .0704(2) .05(2) C22 1 -0.2275(7) .1825(2) .0703(2) .069(2) H22 1 -0.2329(7) .1754(2) .0409(2) .11(3) C23 1 -0.3398(7) .1833(2) .0951(2) .079(2) H23 1 -0.4227(7) .1775(2) .0826(2) .09(2) C24 1 -0.3316(7) .1926(2) .1384(3) .094(2) H24 1 -0.4081(7) .1925(2) .1561(3) .13(3) C25 1 -0.2063(6) .2022(2) .1559(2) .089(2) H25 1 -0.2010(6) .2087(2) .1855(2) .07(2) C26 1 .2018(6) .1735(2) .1904(2) .049(1) C27 1 .3308(6) .1784(2) .2061(2) .069(2) H27 1 .3701(6) .2018(2) .2047(2) .04(1) C28 1 .4017(8) .1495(2) .2237(2) .093(2) H28 1 .4889(8) .1534(2) .2338(2) .06(2) C29 1 .346(1) .1147(3) .2267(2) .097(3) H29 1 .393(1) .0952(3) .2394(2) .15(3) C30 1 .2200(9) .1094(2) .2106(2) .089(2) H30 1 .1819(9) .0858(2) .2118(2) .09(2) C31 1 .1479(7) .1382(2) .1927(2) .068(2) H31 1 .0616(7) .1338(2) .1820(2) .05(2) H(N) 1 -.026(4) .239(1) -.007(1) .03(1) Sn' 1 .35931(4) .00054(1) .08810(1) .0531(1) Se' 1 .22203(6) .00401(2) .15852(2) .0636(2) O' 1 .4810(4) -.0120(1) .2571(1) .076(1) N' 1 .2614(5) .0012(1) .2692(2) .051(1) C1' 1 .2537(5) -.0448(1) .1820(2) .047(1) C2' 1 .3186(5) -.0498(2) .2217(2) .049(1) C3' 1 .3484(6) -.0859(2) .2355(2) .073(2) H3' 1 .3947(6) -.0895(2) .2618(2) .04(1) C4' 1 .3100(8) -0.1163(2) .2107(3) .086(2) H4' 1 .3311(8) -0.1403(2) .2200(3) .13(3) C5' 1 .2407(8) -0.1108(2) .1723(3) .083(2) H5' 1 .2115(8) -0.1312(2) .1561(3) .11(3) C6' 1 .2140(6) -.0760(2) .1576(2) .065(2) H6' 1 .1688(6) -.0728(2) .1310(2) .08(2) C7' 1 .3617(6) -.0181(2) .2508(2) .051(1) C8' 1 .2700(5) .0317(1) .2979(2) .045(1) C9' 1 .3872(6) .0425(2) .3180(2) .063(2) H9' 1 .4667(6) .0298(2) .3122(2) .05(2) C10' 1 .3877(8) .0721(2) .3466(2) .082(2) H10' 1 .4674(8) .0786(2) .3606(2) .08(2) C11' 1 .2738(9) .0920(2) .3548(2) .089(2) H11' 1 .2762(9) .1123(2) .3737(2) .10(2) C12' 1 .1559(8) .0816(2) .3350(2) .089(2) H12' 1 .0773(8) .0949(2) .3406(2) .09(2) C13' 1 .1538(6) .0514(2) .3067(2) .063(2) H13' 1 .0732(6) .0444(2) .2935(2) .03(1) C14' 1 .5594(5) -.0171(2) .1017(2) .051(1) C15' 1 .5822(7) -.0487(2) .1261(2) .077(2) H15' 1 .5094(7) -.0623(2) .1367(2) .06(2) C16' 1 .7116(8) -.0607(2) .1351(3) .101(3) H16' 1 .7251(8) -.0815(2) .1527(3) .12(3) C17' 1 .8191(7) -.0420(2) .1184(3) .091(2) H17' 1 .9062(7) -.0504(2) .1234(3) .12(3) C18' 1 .7979(7) -.0112(2) .0944(2) .084(2) H18' 1 .8715(7) .0018(2) .0834(2) .08(2) C19' 1 .6679(6) .0017(2) .0855(2) .064(2) H19' 1 .6555(6) .0230(2) .0687(2) .06(2) C20' 1 .2704(6) -.0375(2) .0431(2) .054(2) C21' 1 .1376(7) -.0346(2) .0309(2) .079(2) H21' 1 .0843(7) -.0163(2) .0435(2) .07(2) C22' 1 .0810(9) -.0586(2) .0002(3) .098(2) H22' 1 -.0090(9) -.0562(2) -.0078(3) .15(4) C23' 1 .159(1) -.0857(2) -.0182(3) .098(3) H23' 1 .121(1) -0.1019(2) -.0387(3) .10(3) C24' 1 .2897(9) -.0892(2) -.0070(3) .093(2) H24' 1 .3423(9) -0.1078(2) -.0196(3) .12(3) C25' 1 .3453(7) -.0650(2) .0236(2) .071(2) H25' 1 .4357(7) -.0676(2) .0311(2) .06(2) C26' 1 .3277(5) .0553(2) .0643(2) .054(2) C27' 1 .3261(7) .0861(2) .0918(2) .083(2) H27' 1 .3474(7) .0830(2) .1214(2) .06(2) C28' 1 .2938(8) .1211(2) .0769(3) .101(3) H28' 1 .2923(8) .1411(2) .0963(3) .13(3) C29' 1 .2643(8) .1263(2) .0336(3) .098(3) H29' 1 .2439(8) .1500(2) .0234(3) .10(3) C30' 1 .2642(7) .0972(3) .0053(3) .085(2) H30' 1 .2422(7) .1007(3) -.0242(3) .13(3) C31' 1 .2975(6) .0621(2) .0210(2) .066(2) H31' 1 .2995(6) .0423(2) .0013(2) .04(2) H(N') 1 .1930(4) -.005(1) .260(1) .02(1)