#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010512.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_2010512 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 90 _journal_page_last 92 _publ_section_title ; 2,4-[2,2'-Methylenebis(4-nitrophenoxy)]-2,4,6,6-tetrachlorocyclo-2\l^5^, 4\l^5^, 6\l^5^-triphosphazatriene (ansa) ; loop_ _publ_author_name 'H\"okelek, Tuncer' 'Akduran, Nurcan' 'Y\?ild\?iz, Mustafa' 'Dal, Hakan' 'K\?il\?i\,c, Zeynel' _chemical_formula_moiety 'C13 H8 Cl4 N5 O6 P3' _chemical_formula_sum 'C13 H8 Cl4 N5 O6 P3' _chemical_formula_weight 564.97 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 16.3170(10) _cell_length_b 8.0470(10) _cell_length_c 16.8020(10) _cell_angle_alpha 90 _cell_angle_beta 96.970(10) _cell_angle_gamma 90 _cell_volume 2189.80(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.71 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl1 .53931(7) -.3755(2) .11613(8) .0635(3) Cl2 .35312(9) -.4172(2) .06522(9) .0752(3) Cl3 .31684(7) .17210(10) .02053(6) .0510(2) Cl4 .27589(8) -.1507(2) .29014(8) .0759(3) P1 .43379(6) -.25960(10) .12199(6) .0371(2) P2 .37851(6) -.08750(10) .24484(6) .0402(2) P3 .39731(6) .07220(10) .10432(6) .0330(2) O1 .4664(2) .2131(3) .11080(10) .0336(5) O2 .7419(2) .0741(6) .3951(2) .08370(10) O3 .7981(2) -.0327(6) .2983(2) .08870(10) O4 .3886(3) .6260(5) .5130(2) .09250(10) O5 .3525(3) .4422(8) .5949(2) .14440(10) O6 .4388(2) -.0297(4) .3211(2) .0421(6) N1 .4199(3) -.2476(4) .2129(2) .0512(8) N2 .3570(2) .0607(4) .1847(2) .0383(6) N3 .4329(2) -.0941(4) .0720(2) .0393(7) N4 .7429(2) .0417(5) .3245(2) .0536(8) N5 .3770(3) .4826(7) .5329(2) .07610(10) C1 .5363(2) .1766(5) .1662(2) .0317(7) C2 .5381(2) .2231(4) .2457(2) .0306(7) C3 .6077(2) .1777(5) .2972(2) .0340(7) C4 .6700(2) .0912(5) .2683(2) .0378(8) C5 .6690(3) .0498(6) .1885(2) .0453(9) C6 .6011(2) .0941(6) .1370(2) .0409(8) C7 .4707(3) .3255(5) .2751(2) .0398(8) C8 .4382(2) .2673(5) .3510(2) .0379(8) C9 .4215(3) .3903(6) .4055(2) .0505(9) C10 .3915(3) .3474(7) .4757(3) .05960(10) C11 .3783(3) .1881(8) .4960(3) .07230(10) C12 .3935(3) .0613(7) .4423(3) .06340(10) C13 .4223(3) .1046(6) .3707(2) .0441(9) H31 .612 .206 .352 .0431 H51 .715 -.004 .170 .0558 H61 .598 .067 .082 .0507 H71 .425 .325 .234 .0482 H72 .491 .436 .284 .0482 H91 .429 .505 .394 .0558 H111 .358 .165 .545 .0773 H121 .383 -.051 .455 .0748 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 Cl1 .0547(6) .0528(6) .0853(8) .0177(5) .0186(6) .0071(6) Cl2 .0760(8) .0485(6) .0969(9) -.0165(6) -.0044(7) -.0242(6) Cl3 .0554(6) .0458(5) .0464(5) .0082(5) -.0145(4) -.0025(5) Cl4 .0640(6) .0964(9) .0738(7) -.0323(6) .0352(5) -.0059(7) P1 .0439(5) .0268(4) .0411(5) .0005(4) .0071(4) -.0050(4) P2 .0465(5) .0374(5) .0398(5) -.0055(5) .0177(4) -.0022(5) P3 .0385(5) .0289(4) .0307(4) .0021(4) .0011(4) -.0038(4) O1 .0400(10) .0300(10) .0300(10) -.0030(10) .0000(10) .0010(10) O2 .074(2) .120(3) .048(2) .021(2) -.021(2) -.016(2) O3 .054(2) .120(3) .087(2) .036(2) -.011(2) -.025(2) O4 .079(2) .111(3) .087(2) .005(2) .014(2) -.059(2) O5 .160(4) .179(5) .076(2) -.009(4) .065(2) -.059(2) O6 .0510(10) .0430(10) .0350(10) .0010(10) .0130(10) .0000(10) N1 .084(2) .032(2) .041(2) .004(2) .019(2) .004(2) N2 .036(2) .038(2) .043(2) .0020(10) .0140(10) -.0050(10) N3 .055(2) .032(2) .0310(10) .005(2) .0080(10) -.0050(10) N4 .043(2) .058(2) .056(2) .002(2) -.008(2) -.009(2) N5 .056(2) .115(3) .060(2) -.001(2) .019(2) -.044(2) C1 .034(2) .031(2) .029(2) -.004(2) .0020(10) -.001(2) C2 .034(2) .028(2) .031(2) -.004(2) .0080(10) -.0070(10) C3 .038(2) .037(2) .027(2) -.005(2) .0060(10) -.008(2) C4 .032(2) .043(2) .037(2) -.006(2) -.001(2) -.004(2) C5 .040(2) .056(3) .041(2) .002(2) .011(2) -.012(2) C6 .038(2) .053(2) .033(2) .000(2) .009(2) -.007(2) C7 .049(2) .034(2) .037(2) .001(2) .009(2) -.012(2) C8 .035(2) .046(2) .033(2) .003(2) .006(2) -.009(2) C9 .041(2) .065(3) .045(2) .003(2) .009(2) -.022(2) C10 .048(2) .086(3) .047(2) -.002(3) .014(2) -.028(2) C11 .066(3) .117(4) .037(2) -.008(3) .026(2) -.017(3) C12 .074(3) .079(3) .040(2) -.014(3) .020(2) -.001(2) C13 .042(2) .062(3) .029(2) .004(2) .010(2) -.007(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 Cl1 P1 . . 1.971(2) yes Cl2 P1 . . 1.987(2) yes Cl3 P3 . . 1.9760(10) yes Cl4 P2 . . 1.988(2) yes P1 N1 . . 1.573(4) yes P1 N3 . . 1.574(3) yes P2 O6 . . 1.587(3) yes P2 N1 . . 1.578(4) yes P2 N2 . . 1.575(3) yes P3 O1 . . 1.593(3) yes P3 N2 . . 1.574(3) yes P3 N3 . . 1.581(3) yes O1 C1 . . 1.413(4) no O2 N4 . . 1.215(5) no O3 N4 . . 1.219(6) no O4 N5 . . 1.223(7) no O5 N5 . . 1.205(6) no O6 C13 . . 1.411(5) no N4 C4 . . 1.471(5) no N5 C10 . . 1.490(7) no C1 C2 . . 1.384(5) no C1 C6 . . 1.389(6) no C2 C3 . . 1.390(5) no C2 C7 . . 1.505(5) no C3 C4 . . 1.370(6) no C3 H31 . . .950 no C4 C5 . . 1.379(6) no C5 C6 . . 1.368(5) no C5 H51 . . .950 no C6 H61 . . .950 no C7 C8 . . 1.514(6) no C7 H71 . . .950 no C7 H72 . . .950 no C8 C9 . . 1.398(6) no C8 C13 . . 1.383(6) no C9 C10 . . 1.374(6) no C9 H91 . . .950 no C10 C11 . . 1.350(8) no C11 C12 . . 1.404(8) no C11 H111 . . .950 no C12 C13 . . 1.389(6) no C12 H121 . . .950 no