#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009037.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_2009037 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1664 _journal_page_last 1665 _publ_section_title ; Tetraphenylarsonium diazidotriphenylstannate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Franco Benetollo' 'Gabriella Bombieri' 'Giuseppe Alonzo' 'Nuccio Bertazzi' _chemical_formula_moiety 'C18 H15 Sn N6, As C24 H20' _chemical_formula_sum 'C42 H35 As N6 Sn' _chemical_formula_iupac '[As(C6 H5 )4][Sn(N3 )2 (C6 H5 )3 ]' _chemical_formula_weight 817.37 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.577(3) _cell_length_b 10.875(2) _cell_length_c 23.985(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.40(5) _cell_angle_gamma 90.00 _cell_volume 3802.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.428 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sn .03904(2) .05454(3) -.220536(15) .04799(13) Uani d . 1 . . Sn As .35042(4) .19705(5) .01257(2) .04812(16) Uani d . 1 . . As N1 -.0041(4) -.1068(5) -.2756(3) .0737(15) Uani d . 1 . . N N2 -.0393(4) -.0982(5) -.3197(3) .0727(15) Uani d . 1 . . N N3 -.0746(7) -.0963(7) -.3625(3) .124(3) Uani d . 1 . . N N4 .0834(4) .2123(5) -.1639(2) .0710(15) Uani d . 1 . . N N5 .0279(4) .2544(6) -.1344(3) .0847(18) Uani d . 1 . . N N6 -.0233(6) .2965(10) -.1048(4) .150(4) Uani d . 1 . . N C1 .1651(3) .0722(5) -.2652(2) .0455(11) Uani d . 1 . . C C2 .2032(4) -.0274(5) -.2923(2) .0581(14) Uani d . 1 . . C H2 .1737 -.1031 -.2908 .070 Uiso calc R 1 . . H C3 .2840(4) -.0170(6) -.3215(3) .0663(16) Uani d . 1 . . C H3 .3094 -.0858 -.3385 .080 Uiso calc R 1 . . H C4 .3272(5) .0955(7) -.3254(3) .0733(18) Uani d . 1 . . C H4 .3814 .1032 -.3454 .088 Uiso calc R 1 . . H C5 .2898(5) .1957(7) -.2997(3) .0697(17) Uani d . 1 . . C H5 .3181 .2720 -.3028 .084 Uiso calc R 1 . . H C6 .2101(4) .1847(5) -.2691(2) .0559(13) Uani d . 1 . . C H6 .1864 .2531 -.2509 .067 Uiso calc R 1 . . H C7 -.0758(4) .1617(6) -.2492(2) .0600(15) Uani d . 1 . . C C8 -.0672(6) .2874(7) -.2551(3) .087(2) Uani d . 1 . . C H8 -.0124 .3265 -.2460 .104 Uiso calc R 1 . . H C9 -.1419(8) .3547(10) -.2750(4) .115(3) Uani d . 1 . . C H9 -.1355 .4394 -.2786 .138 Uiso calc R 1 . . H C10 -.2209(9) .3045(14) -.2889(4) .134(5) Uani d . 1 . . C H10 -.2691 .3526 -.3021 .161 Uiso calc R 1 . . H C11 -.2308(6) .1787(12) -.2834(4) .110(3) Uani d . 1 . . C H11 -.2860 .1413 -.2930 .132 Uiso calc R 1 . . H C12 -.1576(4) .1075(8) -.2634(3) .0762(19) Uani d . 1 . . C H12 -.1645 .0229 -.2598 .091 Uiso calc R 1 . . H C13 .0285(4) -.0669(6) -.1500(3) .0609(15) Uani d . 1 . . C C14 -.0211(4) -.1739(7) -.1528(3) .078(2) Uani d . 1 . . C H14 -.0488 -.1964 -.1863 .094 Uiso calc R 1 . . H C15 -.0306(6) -.2487(9) -.1068(5) .113(4) Uani d . 1 . . C H15 -.0656 -.3199 -.1096 .136 Uiso calc R 1 . . H C16 .0093(8) -.2208(13) -.0586(6) .141(6) Uani d . 1 . . C H16 .0028 -.2724 -.0280 .169 Uiso calc R 1 . . H C17 .0594(8) -.1170(13) -.0546(4) .132(4) Uani d . 1 . . C H17 .0869 -.0970 -.0206 .159 Uiso calc R 1 . . H C18 .0710(6) -.0384(9) -.1005(3) .094(2) Uani d . 1 . . C H18 .1070 .0319 -.0973 .113 Uiso calc R 1 . . H C19 .3156(4) .0677(5) .0617(2) .0560(14) Uani d . 1 . . C C20 .3822(5) -.0049(6) .0867(3) .0718(18) Uani d . 1 . . C H20 .4441 .0135 .0823 .086 Uiso calc R 1 . . H C21 .3559(6) -.1048(7) .1183(3) .086(2) Uani d . 1 . . C H21 .3999 -.1539 .1357 .103 Uiso calc R 1 . . H C22 .2634(7) -.1314(7) .1240(3) .090(2) Uani d . 1 . . C H22 .2453 -.2000 .1443 .109 Uiso calc R 1 . . H C23 .1995(6) -.0578(7) .1002(3) .086(2) Uani d . 1 . . C H23 .1377 -.0756 .1048 .103 Uiso calc R 1 . . H C24 .2245(5) .0426(6) .0693(3) .0719(18) Uani d . 1 . . C H24 .1799 .0934 .0537 .086 Uiso calc R 1 . . H C25 .3533(4) .1299(5) -.0607(2) .0501(12) Uani d . 1 . . C C26 .3772(4) .2024(6) -.1061(2) .0607(15) Uani d . 1 . . C H26 .3904 .2854 -.1010 .073 Uiso calc R 1 . . H C27 .3813(5) .1520(7) -.1583(3) .0725(18) Uani d . 1 . . C H27 .3973 .2005 -.1886 .087 Uiso calc R 1 . . H C28 .3619(5) .0299(7) -.1658(3) .0764(19) Uani d . 1 . . C H28 .3653 -.0043 -.2013 .092 Uiso calc R 1 . . H C29 .3374(6) -.0422(7) -.1216(3) .084(2) Uani d . 1 . . C H29 .3230 -.1246 -.1272 .101 Uiso calc R 1 . . H C30 .3340(5) .0070(6) -.0684(3) .0666(16) Uani d . 1 . . C H30 .3189 -.0423 -.0381 .080 Uiso calc R 1 . . H C31 .4677(4) .2598(5) .0334(2) .0509(12) Uani d . 1 . . C C32 .5323(5) .2798(8) -.0063(3) .084(2) Uani d . 1 . . C H32 .5212 .2577 -.0432 .101 Uiso calc R 1 . . H C33 .6152(6) .3336(10) .0091(4) .115(3) Uani d . 1 . . C H33 .6601 .3473 -.0176 .138 Uiso calc R 1 . . H C34 .6306(6) .3664(8) .0630(5) .104(3) Uani d . 1 . . C H34 .6863 .4024 .0729 .125 Uiso calc R 1 . . H C35 .5673(6) .3479(9) .1018(4) .104(3) Uani d . 1 . . C H35 .5789 .3723 .1384 .125 Uiso calc R 1 . . H C36 .4840(5) .2923(8) .0883(3) .082(2) Uani d . 1 . . C H36 .4404 .2774 .1156 .098 Uiso calc R 1 . . H C37 .2626(4) .3278(5) .0156(2) .0517(13) Uani d . 1 . . C C38 .2628(4) .4055(6) .0609(3) .0654(16) Uani d . 1 . . C H38 .3049 .3941 .0897 .079 Uiso calc R 1 . . H C39 .2004(5) .5002(7) .0631(3) .0755(19) Uani d . 1 . . C H39 .2007 .5531 .0936 .091 Uiso calc R 1 . . H C40 .1384(5) .5172(7) .0214(3) .078(2) Uani d . 1 . . C H40 .0959 .5808 .0237 .094 Uiso calc R 1 . . H C41 .1380(5) .4415(7) -.0238(3) .079(2) Uani d . 1 . . C H41 .0961 .4548 -.0526 .094 Uiso calc R 1 . . H C42 .1997(4) .3447(6) -.0273(3) .0646(16) Uani d . 1 . . C H42 .1990 .2922 -.0580 .077 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sn .0495(2) .0430(2) .0515(2) .00064(16) .00216(15) .00034(16) As .0488(3) .0432(3) .0523(3) .0029(2) .0000(2) -.0021(2) N1 .075(4) .056(3) .090(4) .007(3) -.012(3) -.013(3) N2 .098(4) .047(3) .073(4) -.012(3) .007(3) -.016(3) N3 .202(9) .086(5) .083(5) -.007(5) -.040(5) -.018(4) N4 .071(3) .070(4) .072(3) -.015(3) .011(3) -.021(3) N5 .081(4) .088(4) .086(4) -.020(3) .016(3) -.039(4) N6 .121(7) .179(9) .153(8) -.014(6) .049(6) -.098(7) C1 .049(3) .047(3) .041(3) .004(2) .001(2) .004(2) C2 .070(4) .050(3) .054(3) .005(3) .001(3) -.004(3) C3 .071(4) .069(4) .058(4) .019(3) .010(3) -.005(3) C4 .062(4) .099(5) .059(4) .000(4) .013(3) .006(4) C5 .072(4) .072(4) .065(4) -.018(3) .009(3) .002(3) C6 .061(3) .050(3) .057(3) -.005(3) .000(3) -.001(3) C7 .068(4) .060(4) .053(3) .015(3) .009(3) .005(3) C8 .101(6) .065(5) .095(5) .020(4) .004(4) .011(4) C9 .137(9) .095(7) .112(7) .056(7) .004(7) .027(6) C10 .138(10) .170(12) .094(7) .094(10) -.007(6) .010(7) C11 .069(5) .170(11) .091(6) .035(6) -.009(4) -.009(7) C12 .059(4) .102(6) .068(4) .014(4) .003(3) .001(4) C13 .050(3) .060(4) .073(4) .011(3) .007(3) .016(3) C14 .058(4) .072(4) .106(5) .001(3) .018(4) .034(4) C15 .077(5) .101(7) .163(10) .009(5) .031(6) .072(7) C16 .110(8) .166(12) .148(10) .057(8) .050(7) .108(10) C17 .143(10) .173(12) .080(6) .028(9) -.003(6) .057(7) C18 .097(6) .103(6) .082(5) .000(5) -.008(4) .021(5) C19 .057(3) .050(3) .061(3) .006(3) .010(3) -.005(3) C20 .066(4) .062(4) .087(5) .011(3) .009(3) .013(4) C21 .103(6) .063(4) .091(5) .021(4) .015(4) .022(4) C22 .133(7) .054(4) .085(5) .003(5) .042(5) .010(4) C23 .081(5) .075(5) .102(6) -.017(4) .035(4) .006(4) C24 .060(4) .067(4) .088(5) .009(3) .013(3) .007(4) C25 .052(3) .047(3) .052(3) .007(2) -.009(2) -.005(2) C26 .069(4) .053(3) .060(3) .001(3) -.003(3) -.003(3) C27 .095(5) .073(4) .049(3) .008(4) -.013(3) -.001(3) C28 .094(5) .072(5) .063(4) .009(4) -.013(4) -.024(4) C29 .115(6) .053(4) .084(5) -.004(4) -.015(4) -.019(4) C30 .077(4) .052(3) .071(4) -.005(3) -.007(3) -.005(3) C31 .053(3) .051(3) .049(3) -.001(2) -.006(2) -.005(2) C32 .073(4) .116(6) .063(4) -.029(4) -.002(3) -.001(4) C33 .094(6) .145(9) .106(7) -.045(6) -.013(5) .027(6) C34 .089(6) .085(6) .139(8) -.021(5) -.039(6) -.007(6) C35 .095(6) .131(8) .087(6) -.002(6) -.034(5) -.037(6) C36 .074(4) .106(6) .066(4) .010(4) -.011(3) -.014(4) C37 .050(3) .043(3) .062(3) .004(2) .004(2) .003(3) C38 .072(4) .050(3) .075(4) .007(3) -.005(3) -.011(3) C39 .075(4) .059(4) .092(5) .007(3) .012(4) -.012(4) C40 .076(5) .065(4) .093(5) .021(4) .025(4) .006(4) C41 .060(4) .093(5) .083(5) .025(4) .003(3) .011(4) C42 .061(4) .068(4) .065(4) .010(3) .000(3) -.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn C1 . 2.142(5) yes Sn C7 . 2.149(6) yes Sn C13 . 2.151(6) yes Sn N4 . 2.278(5) yes Sn N1 . 2.281(6) yes As C31 . 1.904(5) yes As C25 . 1.904(5) yes As C19 . 1.906(6) yes As C37 . 1.915(5) yes N1 N2 . 1.176(8) yes N2 N3 . 1.146(9) yes N4 N5 . 1.172(8) yes N5 N6 . 1.131(9) yes C1 C2 . 1.381(7) ? C1 C6 . 1.392(8) ? C2 C3 . 1.380(9) ? C2 H2 . .9300 ? C3 C4 . 1.380(10) ? C3 H3 . .9300 ? C4 C5 . 1.368(10) ? C4 H4 . .9300 ? C5 C6 . 1.384(8) ? C5 H5 . .9300 ? C6 H6 . .9300 ? C7 C12 . 1.371(9) ? C7 C8 . 1.380(10) ? C8 C9 . 1.393(11) ? C8 H8 . .9300 ? C9 C10 . 1.316(16) ? C9 H9 . .9300 ? C10 C11 . 1.382(16) ? C10 H10 . .9300 ? C11 C12 . 1.400(11) ? C11 H11 . .9300 ? C12 H12 . .9300 ? C13 C14 . 1.371(9) ? C13 C18 . 1.372(10) ? C14 C15 . 1.378(11) ? C14 H14 . .9300 ? C15 C16 . 1.325(16) ? C15 H15 . .9300 ? C16 C17 . 1.348(17) ? C16 H16 . .9300 ? C17 C18 . 1.406(12) ? C17 H17 . .9300 ? C18 H18 . .9300 ? C19 C24 . 1.370(8) ? C19 C20 . 1.385(9) ? C20 C21 . 1.381(9) ? C20 H20 . .9300 ? C21 C22 . 1.387(11) ? C21 H21 . .9300 ? C22 C23 . 1.352(11) ? C22 H22 . .9300 ? C23 C24 . 1.369(9) ? C23 H23 . .9300 ? C24 H24 . .9300 ? C25 C30 . 1.378(8) ? C25 C26 . 1.390(8) ? C26 C27 . 1.370(8) ? C26 H26 . .9300 ? C27 C28 . 1.369(10) ? C27 H27 . .9300 ? C28 C29 . 1.369(10) ? C28 H28 . .9300 ? C29 C30 . 1.385(9) ? C29 H29 . .9300 ? C30 H30 . .9300 ? C31 C32 . 1.363(9) ? C31 C36 . 1.382(8) ? C32 C33 . 1.389(10) ? C32 H32 . .9300 ? C33 C34 . 1.359(13) ? C33 H33 . .9300 ? C34 C35 . 1.330(12) ? C34 H34 . .9300 ? C35 C36 . 1.393(11) ? C35 H35 . .9300 ? C36 H36 . .9300 ? C37 C38 . 1.376(8) ? C37 C42 . 1.387(8) ? C38 C39 . 1.375(9) ? C38 H38 . .9300 ? C39 C40 . 1.357(10) ? C39 H39 . .9300 ? C40 C41 . 1.363(10) ? C40 H40 . .9300 ? C41 C42 . 1.387(9) ? C41 H41 . .9300 ? C42 H42 . .9300 ? _cod_database_code 2009037