#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011515.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_2011515 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1404 _journal_page_last 1406 _publ_section_title ; N-Bis(2,4,6-trimethylphenoxy)phosphinoyl-P,P,P-tris(2,4,6-trimethylphenoxy) phosphazene ; loop_ _publ_author_name 'H\"okelek, Tuncer' 'Akduran, Nurcan' 'Bege\,c, Saliha' 'K\?il\?i\,c, Adem' 'K\?il\?i\,c, Zeynel' _chemical_formula_moiety 'C45 H55 N1 O6 P2' _chemical_formula_sum 'C45 H55 N O6 P2' _[local]_cod_chemical_formula_sum_orig 'C45 H55 N1 O6 P2' _chemical_formula_weight 767.89 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 11.7040(10) _cell_length_b 11.751(2) _cell_length_c 15.640(2) _cell_angle_alpha 91.750(10) _cell_angle_beta 92.180(10) _cell_angle_gamma 90.550(10) _cell_volume 2148.3(5) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.187 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_type_symbol P1 .18003(7) .26510(7) .40343(5) .0443(2) P P2 .22225(7) .39434(7) .24745(5) .0475(2) P O1 .3370(2) .4435(2) .25554(16) .0579(6) O O2 .12192(19) .48346(18) .25835(14) .0518(6) O O3 .19458(19) .3429(2) .15322(14) .0540(6) O O4 .07971(18) .17653(18) .41111(14) .0499(5) O O5 .28555(18) .20886(18) .45015(15) .0526(6) O O6 .15609(19) .36578(18) .46732(14) .0513(6) O N1 .1903(2) .2971(2) .31076(18) .0543(7) N C1 .0934(3) .5671(3) .1985(2) .0501(8) C C2 .1529(3) .6699(3) .2008(2) .0547(8) C C3 .1202(3) .7493(3) .1419(2) .0622(10) C H3 .1605 .8178 .1417 .075 H C4 .0302(4) .7316(3) .0833(2) .0685(11) C C5 -.0293(3) .6293(3) .0853(2) .0659(10) C H5 -.0917 .6168 .0474 .079 H C6 .0007(3) .5448(3) .1419(2) .0544(8) C C7 .2495(4) .6961(3) .2653(3) .0742(12) C H7A .2223 .6899 .3221 .111 H H7B .2776 .7720 .2579 .111 H H7C .3102 .6429 .2570 .111 H C8 -.0037(5) .8216(4) .0200(3) .1048(17) C H8A .0249 .8014 -.0351 .157 H H8B .0282 .8939 .0394 .157 H H8C -.0855 .8266 .0157 .157 H C9 -.0663(3) .4352(3) .1442(3) .0686(10) C H9A -.1115 .4247 .0920 .103 H H9B -.1156 .4381 .1918 .103 H H9C -.0145 .3728 .1502 .103 H C10 .2812(3) .3055(3) .0998(2) .0534(8) C C11 .3347(3) .3829(3) .0489(2) .0551(8) C C12 .4160(4) .3416(4) -.0055(3) .0701(11) C H12 .4536 .3928 -.0392 .084 H C13 .4437(4) .2281(4) -.0120(3) .0825(13) C C14 .3873(4) .1544(4) .0375(3) .0838(13) C H14 .4048 .0774 .0334 .101 H C15 .3045(4) .1890(3) .0941(3) .0692(11) C C16 .3051(3) .5074(3) .0529(3) .0656(10) C H16A .3338 .5439 .0038 .098 H H16B .3392 .5424 .1041 .098 H H16C .2236 .5154 .0533 .098 H C17 .5325(6) .1868(5) -.0738(4) .127(2) C H17A .6054 .1820 -.0439 .191 H H17B .5378 .2392 -.1193 .191 H H17C .5104 .1129 -.0970 .191 H C18 .2418(4) .1044(4) .1465(3) .0885(14) C H18A .2378 .0320 .1164 .133 H H18B .1658 .1310 .1558 .133 H H18C .2819 .0965 .2007 .133 H C19 -.0060(3) .1538(3) .3455(2) .0526(8) C C20 -.0943(3) .2289(3) .3342(3) .0643(10) C C21 -.1774(4) .1997(5) .2712(3) .0830(14) C H21 -.2380 .2488 .2615 .100 H C22 -.1725(4) .0998(5) .2226(3) .0883(15) C C23 -.0829(4) .0276(4) .2384(3) .0844(13) C H23 -.0794 -.0400 .2062 .101 H C24 .0016(3) .0516(3) .3000(2) .0615(9) C C25 -.1019(4) .3376(4) .3870(3) .0897(14) C H25A -.1748 .3720 .3758 .135 H H25B -.0421 .3890 .3722 .135 H H25C -.0936 .3210 .4466 .135 H C26 -.2640(5) .0708(7) .1529(4) .150(3) C H26A -.2286 .0383 .1036 .225 H H26B -.3034 .1389 .1373 .225 H H26C -.3176 .0171 .1740 .225 H C27 .0973(4) -.0307(3) .3178(3) .0767(12) C H27A .1693 .0054 .3080 .115 H H27B .0876 -.0968 .2805 .115 H H27C .0958 -.0531 .3763 .115 H C28 .3394(3) .1047(3) .4268(2) .0489(8) C C29 .3101(3) .0096(3) .4719(2) .0606(9) C C30 .3675(4) -.0903(3) .4506(3) .0724(12) C H30 .3488 -.1564 .4785 .087 H C31 .4495(4) -.0960(3) .3912(3) .0682(11) C C32 .4777(3) .0019(4) .3516(3) .0689(11) C H32 .5343 -.0006 .3114 .083 H C33 .4247(3) .1059(3) .3693(2) .0571(9) C C34 .4684(4) .2117(4) .3298(4) .0948(16) C H34A .4651 .2745 .3703 .142 H H34B .4219 .2277 .2798 .142 H H34C .5460 .2007 .3140 .142 H C35 .5118(4) -.2056(4) .3716(4) .0990(17) C H35A .5540 -.2284 .4219 .149 H H35B .5634 -.1937 .3264 .149 H H35C .4573 -.2641 .3540 .149 H C36 .2256(4) .0137(4) .5411(3) .0963(16) C H36A .2347 .0841 .5735 .145 H H36B .2383 -.0489 .5783 .145 H H36C .1495 .0085 .5161 .145 H C37 .2137(3) .3907(3) .5484(2) .0505(8) C C38 .3078(3) .4619(3) .5487(2) .0505(8) C C39 .3617(3) .4877(3) .6278(2) .0593(9) C H39 .4264 .5344 .6300 .071 H C40 .3226(3) .4467(4) .7024(2) .0676(10) C C41 .2267(4) .3791(4) .6982(3) .0716(11) C H41 .1996 .3514 .7488 .086 H C42 .1678(3) .3498(3) .6213(3) .0632(10) C C43 .0594(4) .2814(4) .6203(3) .0999(17) C H43A -.0029 .3267 .5994 .150 H H43B .0449 .2583 .6773 .150 H H43C .0666 .2151 .5835 .150 H C44 .3840(5) .4756(6) .7868(3) .1111(19) C H44A .4645 .4637 .7816 .167 H H44B .3558 .4276 .8300 .167 H H44C .3709 .5539 .8025 .167 H C45 .3459(4) .5142(4) .4692(3) .0720(11) C H45A .3762 .4564 .4320 .108 H H45B .4041 .5705 .4835 .108 H H45C .2821 .5496 .4407 .108 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 P1 .0418(4) .0429(4) .0486(5) .0002(3) .0046(3) .0035(3) P2 .0467(5) .0508(5) .0455(5) -.0002(4) .0044(4) .0056(4) O1 .0520(14) .0571(14) .0648(15) -.0038(11) .0004(11) .0089(12) O2 .0573(14) .0516(13) .0471(13) .0088(11) .0062(10) .0050(10) O3 .0542(13) .0610(14) .0470(13) .0047(11) .0051(10) .0004(11) O4 .0497(13) .0499(12) .0503(13) -.0005(10) .0013(10) .0064(10) O5 .0478(13) .0512(13) .0584(14) .0113(10) -.0019(11) -.0008(11) O6 .0514(13) .0455(12) .0568(14) .0087(10) .0044(11) -.0076(10) N1 .0572(17) .0526(16) .0540(17) .0020(13) .0098(14) .0045(13) C1 .0508(19) .0524(19) .0474(19) .0069(15) .0039(15) .0035(15) C2 .054(2) .0509(19) .059(2) .0011(16) .0022(16) -.0033(16) C3 .075(3) .0469(19) .064(2) -.0004(18) .000(2) -.0002(17) C4 .088(3) .060(2) .057(2) .011(2) -.009(2) .0074(18) C5 .065(2) .074(3) .058(2) .012(2) -.0115(18) -.0003(19) C6 .053(2) .059(2) .0506(19) .0041(16) -.0007(16) -.0018(16) C7 .078(3) .060(2) .081(3) -.005(2) -.024(2) -.007(2) C8 .146(5) .080(3) .087(3) .009(3) -.034(3) .023(3) C9 .061(2) .068(2) .076(3) -.0061(19) -.006(2) .000(2) C10 .053(2) .059(2) .0473(19) .0004(16) .0018(15) .0000(16) C11 .058(2) .059(2) .0481(19) .0020(17) .0004(16) .0044(16) C12 .074(3) .078(3) .060(2) .009(2) .019(2) .011(2) C13 .094(3) .081(3) .076(3) .020(3) .028(3) .004(2) C14 .107(4) .067(3) .079(3) .020(3) .025(3) .001(2) C15 .090(3) .054(2) .064(2) .005(2) .008(2) .0053(18) C16 .071(2) .063(2) .064(2) .0037(19) .0074(19) .0123(19) C17 .146(5) .113(4) .129(5) .046(4) .073(4) .010(4) C18 .124(4) .061(3) .081(3) -.003(3) .021(3) .003(2) C19 .0462(19) .058(2) .054(2) -.0068(16) .0060(15) .0061(16) C20 .050(2) .066(2) .079(3) .0018(18) .0076(19) .014(2) C21 .052(2) .110(4) .089(3) -.007(2) -.008(2) .028(3) C22 .064(3) .131(4) .069(3) -.025(3) -.011(2) .006(3) C23 .070(3) .104(4) .078(3) -.025(3) -.001(2) -.013(3) C24 .055(2) .066(2) .063(2) -.0149(18) .0055(18) -.0016(19) C25 .064(3) .083(3) .122(4) .028(2) .002(3) .007(3) C26 .094(4) .243(9) .109(5) -.038(5) -.036(4) -.011(5) C27 .081(3) .056(2) .093(3) -.007(2) .006(2) -.013(2) C28 .0450(18) .0471(18) .0542(19) .0065(14) -.0050(15) .0031(15) C29 .056(2) .061(2) .064(2) .0046(18) -.0061(18) .0177(18) C30 .070(3) .050(2) .097(3) .0041(19) -.019(2) .023(2) C31 .066(3) .055(2) .082(3) .0148(19) -.022(2) -.003(2) C32 .057(2) .075(3) .075(3) .023(2) .0042(19) .001(2) C33 .0459(19) .055(2) .072(2) .0117(16) .0024(17) .0100(18) C34 .063(3) .084(3) .143(5) .016(2) .035(3) .043(3) C35 .091(3) .069(3) .134(4) .032(3) -.035(3) -.015(3) C36 .091(3) .106(4) .096(4) .013(3) .020(3) .055(3) C37 .054(2) .0493(18) .0490(19) .0068(16) .0069(15) -.0005(15) C38 .0517(19) .0525(19) .0476(19) .0050(16) .0024(15) .0037(15) C39 .050(2) .070(2) .058(2) .0046(17) .0006(17) -.0009(18) C40 .059(2) .089(3) .055(2) .019(2) -.0001(18) .001(2) C41 .093(3) .072(3) .052(2) .016(2) .023(2) .0096(19) C42 .071(2) .056(2) .064(2) -.0015(18) .024(2) .0001(18) C43 .113(4) .101(4) .087(3) -.037(3) .049(3) -.013(3) C44 .095(4) .180(6) .056(3) .026(4) -.014(3) -.003(3) C45 .076(3) .075(3) .065(2) -.024(2) -.002(2) .009(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 N1 . . 1.517(3) yes P1 O6 . . 1.560(2) yes P1 O5 . . 1.573(2) yes P1 O4 . . 1.572(2) yes P2 O1 . . 1.457(2) yes P2 N1 . . 1.586(3) yes P2 O2 . . 1.591(2) yes P2 O3 . . 1.596(2) yes O2 C1 . . 1.411(4) no O3 C10 . . 1.403(4) no O4 C19 . . 1.425(4) no O5 C28 . . 1.426(4) no O6 C37 . . 1.433(4) no C1 C2 . . 1.388(5) no C1 C6 . . 1.392(5) no C2 C3 . . 1.377(5) no C2 C7 . . 1.509(5) no C3 C4 . . 1.380(5) no C3 H3 . . .9300 no C4 C5 . . 1.385(5) no C4 C8 . . 1.516(5) no C5 C6 . . 1.389(5) no C5 H5 . . .9300 no C6 C9 . . 1.503(5) no C7 H7A . . .9600 no C7 H7B . . .9600 no C7 H7C . . .9600 no C8 H8A . . .9600 no C8 H8B . . .9600 no C8 H8C . . .9600 no C9 H9A . . .9600 no C9 H9B . . .9600 no C9 H9C . . .9600 no C10 C11 . . 1.386(5) no C10 C15 . . 1.399(5) no C11 C12 . . 1.383(5) no C11 C16 . . 1.507(5) no C12 C13 . . 1.378(6) no C12 H12 . . .9300 no C13 C14 . . 1.363(6) no C13 C17 . . 1.518(6) no C14 C15 . . 1.393(6) no C14 H14 . . .9300 no C15 C18 . . 1.510(5) no C16 H16A . . .9600 no C16 H16B . . .9600 no C16 H16C . . .9600 no C17 H17A . . .9600 no C17 H17B . . .9600 no C17 H17C . . .9600 no C18 H18A . . .9600 no C18 H18B . . .9600 no C18 H18C . . .9600 no C19 C20 . . 1.376(5) no C19 C24 . . 1.382(5) no C20 C21 . . 1.391(6) no C20 C25 . . 1.504(6) no C21 C22 . . 1.381(7) no C21 H21 . . .9300 no C22 C23 . . 1.374(7) no C22 C26 . . 1.528(7) no C23 C24 . . 1.375(6) no C23 H23 . . .9300 no C24 C27 . . 1.511(6) no C25 H25A . . .9600 no C25 H25B . . .9600 no C25 H25C . . .9600 no C26 H26A . . .9600 no C26 H26B . . .9600 no C26 H26C . . .9600 no C27 H27A . . .9600 no C27 H27B . . .9600 no C27 H27C . . .9600 no C28 C33 . . 1.370(5) no C28 C29 . . 1.387(5) no C29 C30 . . 1.396(6) no C29 C36 . . 1.493(6) no C30 C31 . . 1.361(6) no C30 H30 . . .9300 no C31 C32 . . 1.367(6) no C31 C35 . . 1.515(5) no C32 C33 . . 1.401(5) no C32 H32 . . .9300 no C33 C34 . . 1.499(5) no C34 H34A . . .9600 no C34 H34B . . .9600 no C34 H34C . . .9600 no C35 H35A . . .9600 no C35 H35B . . .9600 no C35 H35C . . .9600 no C36 H36A . . .9600 no C36 H36B . . .9600 no C36 H36C . . .9600 no C37 C42 . . 1.376(5) no C37 C38 . . 1.377(5) no C38 C39 . . 1.391(5) no C38 C45 . . 1.485(5) no C39 C40 . . 1.369(5) no C39 H39 . . .9300 no C40 C41 . . 1.367(6) no C40 C44 . . 1.506(6) no C41 C42 . . 1.396(6) no C41 H41 . . .9300 no C42 C43 . . 1.495(6) no C43 H43A . . .9600 no C43 H43B . . .9600 no C43 H43C . . .9600 no C44 H44A . . .9600 no C44 H44B . . .9600 no C44 H44C . . .9600 no C45 H45A . . .9600 no C45 H45B . . .9600 no C45 H45C . . .9600 no _cod_database_code 2011515