#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008591.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_2008591 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 983 _journal_page_last 985 _publ_section_title ; trans-2,6-Bis(ethylamino)-2,4,4,6,8,8-hexapiperidinocyclo-2\l^5^,4\l^5^,6\l^5^, 8\l^5^-tetraphosphazatetraene ; _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 'H\"okelek, Tuncer' 'K\?il\?i\,c, Emine' 'K\?il\?i\,c, Zeynel' _chemical_formula_moiety 'C34 H72 N12 P4' _chemical_formula_sum 'C34 H72 N12 P4' _chemical_formula_weight 772.93 _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 13.0880(10) _cell_length_b 8.7650(10) _cell_length_c 18.7170(10) _cell_angle_alpha 90 _cell_angle_beta 97.770(10) _cell_angle_gamma 90 _cell_volume 2127.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.207 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P1 .85161(4) .47517(7) .47618(3) .03070(10) P2 .99148(4) .41580(7) .60477(3) .03110(10) N1 .89450(10) .3839(2) .54710(10) .0369(4) N2 .91850(10) .4744(2) .41120(10) .0337(4) N3 1.0412(2) .2406(2) .62430(10) .0379(4) N4 .7379(2) .3946(3) .45060(10) .0427(4) N5 .8237(2) .6554(3) .49010(10) .0404(4) N6 .9496(2) .4913(3) .67760(10) .0406(4) C1 1.1244(2) .2308(3) .68520(10) .0455(5) C2 1.1929(2) .0951(4) .6771(2) .0563(6) C3 1.1309(2) -.0514(3) .6689(2) .0600(7) C4 1.0431(3) -.0367(4) .6080(2) .0634(7) C5 .9780(2) .1022(3) .6173(2) .0494(6) C6 1.0184(2) .5734(3) .73250(10) .0517(6) C7 .9602(3) .6858(4) .7719(2) .0709(8) C8 .8735(3) .6079(4) .8047(2) .0729(8) C9 .8045(2) .5195(5) .7471(2) .0763(8) C10 .8662(2) .4116(4) .70720(10) .0590(6) C11 .6790(2) .4463(4) .38360(10) .0554(6) C12 .5657(2) .4495(4) .3885(2) .0671(8) C13 .5295(2) .2994(5) .4135(2) .0887(9) C14 .5942(2) .2465(4) .4825(2) .0742(8) C15 .7072(2) .2472(3) .4746(2) .0478(6) C16 .7701(2) .7047(4) .5487(2) .0620(7) C17 .7249(3) .8544(4) .5372(2) .1014(9) H5 .870 .731 .466 .0507 H11 1.094 .222 .729 .0609 H12 1.165 .321 .687 .0609 H21 1.242 .087 .719 .0735 H22 1.227 .109 .636 .0735 H31 1.103 -.072 .712 .0811 H32 1.175 -.133 .659 .0811 H41 1.001 -.126 .606 .0837 H42 1.072 -.026 .564 .0837 H51 .927 .112 .576 .0647 H52 .945 .090 .659 .0647 H61 1.070 .625 .710 .0659 H62 1.050 .502 .767 .0659 H71 .932 .761 .738 .0875 H72 1.006 .733 .809 .0875 H81 .833 .683 .825 .0951 H82 .902 .539 .842 .0951 H91 .770 .590 .714 .0938 H92 .755 .463 .769 .0938 H101 .896 .335 .740 .0710 H102 .822 .365 .669 .0710 H111 .690 .379 .346 .0685 H112 .702 .546 .373 .0685 H121 .528 .475 .343 .0849 H122 .553 .534 .423 .0849 H131 .538 .227 .377 .1040 H132 .459 .304 .420 .1040 H141 .574 .147 .495 .0925 H142 .583 .316 .520 .0925 H151 .747 .223 .519 .0596 H152 .719 .173 .440 .0596 H161 .818 .709 .591 .0761 H162 .718 .633 .555 .0761 H171 .691 .884 .577 .1204 H172 .777 .927 .531 .1204 H173 .676 .851 .495 .1204 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 .0272(2) .0318(3) .0328(3) -.0028(3) .0028(2) .0034(3) P2 .0313(3) .0324(3) .0292(2) -.0019(3) .0037(2) .0035(3) N1 .0353(9) .0390(10) .0351(9) -.0063(9) .0010(8) .0061(9) N2 .0331(9) .0340(10) .0344(9) -.0022(9) .0060(7) .0005(9) N3 .0380(10) .0340(10) .0390(10) -.0018(9) -.0014(8) .0063(9) N4 .0347(9) .0500(10) .0410(10) -.0140(10) -.0034(9) .0120(10) N5 .0439(9) .0340(10) .0470(10) .0019(9) .0189(8) .0039(9) N6 .0404(9) .0460(10) .0367(9) -.0090(10) .0116(8) -.0032(9) C1 .0450(10) .048(2) .0400(10) .0020(10) -.0040(10) .0090(10) C2 .0500(10) .062(2) .0570(10) .0150(10) .0050(10) .0170(10) C3 .068(2) .048(2) .066(2) .0200(10) .0170(10) .0170(10) C4 .080(2) .041(2) .068(2) -.001(2) .007(2) .002(2) C5 .0510(10) .0350(10) .060(2) -.0060(10) -.0010(10) .0090(10) C6 .0590(10) .057(2) .0400(10) -.0130(10) .0100(10) -.0090(10) C7 .099(2) .062(2) .056(2) -.007(2) .0260(10) -.016(2) C8 .091(2) .078(2) .0550(10) .005(2) .0330(10) -.011(2) C9 .066(2) .101(3) .069(2) .003(2) .0360(10) .001(2) C10 .0580(10) .073(2) .0500(10) -.0210(10) .0240(10) -.0050(10) C11 .0420(10) .077(2) .0440(10) -.0110(10) -.0050(10) .0150(10) C12 .0440(10) .079(2) .075(2) .003(2) -.0070(10) .014(2) C13 .0340(10) .113(3) .116(3) -.015(2) -.002(2) .038(2) C14 .0420(10) .082(2) .100(2) -.0120(10) .0160(10) .030(2) C15 .0420(10) .042(2) .0590(10) -.0090(10) .0050(10) .0000(10) C16 .075(2) .049(2) .070(2) .005(2) .0370(10) .0000(10) C17 .122(2) .052(2) .147(3) .015(2) .083(2) .002(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 . . 1.586(2) yes P1 N4 . . 1.658(2) yes P1 N5 . . 1.651(2) yes P1 N2 . . 1.592(2) yes P2 N1 . . 1.577(2) yes P2 N6 . . 1.673(2) yes P2 N2 . 3_766 1.581(2) yes P2 N3 . . 1.689(2) yes N6 C6 . . 1.463(3) no N6 C10 . . 1.470(4) no N3 C1 . . 1.468(3) no N3 C5 . . 1.467(4) no N4 C11 . . 1.453(3) no N4 C15 . . 1.440(4) no N5 C16 . . 1.451(4) no N5 H5 . . 1.041 no C1 C2 . . 1.509(4) no C1 H11 . . .950 no C1 H12 . . .950 no C2 C3 . . 1.515(4) no C2 H21 . . .950 no C2 H22 . . .950 no C3 C4 . . 1.512(4) no C3 H31 . . .950 no C3 H32 . . .950 no C4 C5 . . 1.510(4) no C4 H41 . . .950 no C4 H42 . . .950 no C5 H51 . . .950 no C5 H52 . . .950 no C6 C7 . . 1.498(5) no C6 H61 . . .950 no C6 H62 . . .950 no C7 C8 . . 1.529(5) no C7 H71 . . .950 no C7 H72 . . .950 no C8 C9 . . 1.520(5) no C8 H81 . . .950 no C8 H82 . . .950 no C9 C10 . . 1.502(5) no C9 H91 . . .950 no C9 H92 . . .950 no C10 H101 . . .950 no C10 H102 . . .950 no C11 C12 . . 1.496(4) no C11 H111 . . .950 no C11 H112 . . .950 no C12 C13 . . 1.492(6) no C12 H121 . . .950 no C12 H122 . . 1.011 no C13 C14 . . 1.514(5) no C13 H131 . . .950 no C13 H132 . . .950 no C14 C15 . . 1.509(4) no C14 H141 . . .950 no C14 H142 . . .950 no C15 H151 . . .950 no C15 H152 . . .950 no C16 C17 . . 1.446(5) no C16 H161 . . .950 no C16 H162 . . .950 no C17 H171 . . .950 no C17 H172 . . .950 no C17 H173 . . .950 no