#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012238.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_2012238 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1228 _journal_page_last 1230 _publ_section_title ; trans-2,4,4,6,8,8-Hexamorpholino-2,6-bis(n-propylamino)cyclo- 2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraphosphazatetraene ; loop_ _publ_author_name '\"Ozt\"urk, Levent' 'H\"okelek, Tuncer' 'I\,s\?iklan, Muhammed' 'K\?il\?i\,c, Zeynel' _chemical_formula_moiety 'C30 H64 N12 O6 P4' _chemical_formula_sum 'C30 H64 N12 O6 P4' _chemical_formula_iupac 'C30 H64 N12 O6 P4' _chemical_formula_weight 812.81 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.502(8) _cell_length_b 10.939(14) _cell_length_c 11.814(7) _cell_angle_alpha 66.39(9) _cell_angle_beta 81.63(7) _cell_angle_gamma 81.74(10) _cell_volume 991.7(17) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.361 _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 P1 .40556(11) .44102(8) .38496(7) .0238(3) Uani d . 1 . . P P2 .48323(12) .69968(8) .37486(8) .0256(3) Uani d . 1 . . P N1 .3773(4) .5904(3) .3770(3) .0313(7) Uani d . 1 . . N N4 .2504(4) .4118(3) .3301(3) .0290(7) Uani d . 1 . . N N5 .5560(4) .4302(3) .2841(3) .0321(7) Uani d . 1 . . N N2 .6107(4) .7407(3) .2450(3) .0342(8) Uani d . 1 . . N O3 -.0534(4) .4548(3) .2349(3) .0503(8) Uani d . 1 . . O N3 .3489(4) .8299(3) .3675(3) .0333(7) Uani d . 1 . . N O2 .1327(4) 1.0603(3) .3446(3) .0614(10) Uani d . 1 . . O C13 .6157(5) .3065(4) .2668(3) .0357(9) Uani d . 1 . . C H13A .5320 .2463 .2956 .043 Uiso calc R 1 . . H H13B .7043 .2631 .3165 .043 Uiso calc R 1 . . H C12 .2249(5) .4983(4) .2011(3) .0412(10) Uani d . 1 . . C H12A .3220 .4944 .1477 .049 Uiso calc R 1 . . H H12B .1987 .5904 .1935 .049 Uiso calc R 1 . . H C9 .0971(5) .4093(4) .4076(3) .0366(9) Uani d . 1 . . C H9B .0652 .4977 .4087 .044 Uiso calc R 1 . . H H9A .1107 .3470 .4921 .044 Uiso calc R 1 . . H O1 .7976(5) .8563(4) .0142(3) .0688(11) Uani d . 1 . . O C10 -.0309(5) .3684(5) .3597(4) .0441(10) Uani d . 1 . . C H10A -.0027 .2774 .3645 .053 Uiso calc R 1 . . H H10B -.1302 .3697 .4115 .053 Uiso calc R 1 . . H C5 .2158(6) .8655(4) .2944(4) .0472(11) Uani d . 1 . . C H5B .1788 .7847 .2965 .057 Uiso calc R 1 . . H H5A .2501 .9194 .2088 .057 Uiso calc R 1 . . H C8 .4000(6) .9488(4) .3747(4) .0462(11) Uani d . 1 . . C H8B .4435 1.0071 .2932 .055 Uiso calc R 1 . . H H8A .4829 .9221 .4306 .055 Uiso calc R 1 . . H C11 .0899(6) .4531(6) .1606(4) .0583(13) Uani d . 1 . . C H11A .0741 .5113 .0753 .070 Uiso calc R 1 . . H H11B .1198 .3628 .1638 .070 Uiso calc R 1 . . H C1 .7418(6) .8181(5) .2315(4) .0494(11) Uani d . 1 . . C H1A .7904 .7839 .3090 .059 Uiso calc R 1 . . H H1B .7008 .9106 .2142 .059 Uiso calc R 1 . . H C7 .2571(6) 1.0239(4) .4217(5) .0548(13) Uani d . 1 . . C H7A .2188 .9674 .5054 .066 Uiso calc R 1 . . H H7B .2905 1.1038 .4243 .066 Uiso calc R 1 . . H C6 .0792(6) .9435(5) .3426(5) .0585(13) Uani d . 1 . . C H6B -.0070 .9694 .2896 .070 Uiso calc R 1 . . H H6A .0386 .8872 .4257 .070 Uiso calc R 1 . . H C14 .6705(6) .3318(4) .1323(4) .0479(11) Uani d . 1 . . C H14B .5781 .3599 .0853 .057 Uiso calc R 1 . . H H14A .7389 .4046 .0992 .057 Uiso calc R 1 . . H C4 .5434(6) .7826(5) .1261(3) .0478(11) Uani d . 1 . . C H4B .4919 .8732 .1034 .057 Uiso calc R 1 . . H H4A .4634 .7239 .1342 .057 Uiso calc R 1 . . H C2 .8684(7) .8129(6) .1277(5) .0671(15) Uani d . 1 . . C H2A .9507 .8701 .1183 .081 Uiso calc R 1 . . H H2B .9180 .7219 .1486 .081 Uiso calc R 1 . . H C15 .7601(8) .2104(5) .1146(5) .0702(17) Uani d . 1 . . C H15B .7933 .2325 .0280 .105 Uiso calc R 1 . . H H15C .6919 .1390 .1443 .105 Uiso calc R 1 . . H H15A .8524 .1825 .1603 .105 Uiso calc R 1 . . H C3 .6730(8) .7775(6) .0267(5) .0719(16) Uani d . 1 . . C H3A .7168 .6852 .0462 .086 Uiso calc R 1 . . H H3B .6272 .8089 -.0519 .086 Uiso calc R 1 . . H N6 .4104(4) .3255(3) .5177(2) .0305(7) Uani d . 1 . . N H5 .622(5) .496(4) .244(4) .033(11) Uiso d . 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 P1 .0310(5) .0207(4) .0183(4) .0031(3) -.0116(4) -.0051(3) P2 .0360(6) .0184(4) .0195(4) .0064(4) -.0130(4) -.0039(3) N1 .0395(18) .0265(15) .0266(15) .0112(13) -.0190(13) -.0083(12) N4 .0366(18) .0304(15) .0210(14) .0062(13) -.0165(13) -.0095(12) N5 .0312(17) .0308(16) .0357(17) -.0029(14) -.0030(14) -.0146(14) N2 .051(2) .0298(15) .0211(15) -.0004(14) -.0133(14) -.0065(12) O3 .0447(19) .0589(19) .0458(17) -.0020(15) -.0244(15) -.0130(15) N3 .0415(19) .0197(14) .0370(17) .0127(13) -.0196(15) -.0092(12) O2 .070(2) .0356(16) .078(2) .0272(16) -.030(2) -.0241(16) C13 .037(2) .0310(19) .033(2) .0019(16) .0006(17) -.0093(16) C12 .038(2) .055(2) .0248(19) .0040(19) -.0189(17) -.0069(17) C9 .030(2) .050(2) .0296(19) .0021(18) -.0075(16) -.0157(17) O1 .086(3) .075(2) .0300(16) -.013(2) .0038(18) -.0052(16) C10 .038(2) .051(2) .038(2) -.0036(19) -.0082(19) -.0110(19) C5 .052(3) .035(2) .059(3) .011(2) -.027(2) -.020(2) C8 .050(3) .030(2) .061(3) .0053(19) -.018(2) -.020(2) C11 .055(3) .087(4) .039(2) .000(3) -.030(2) -.025(2) C1 .059(3) .050(3) .035(2) -.010(2) -.002(2) -.0111(19) C7 .064(3) .036(2) .074(3) .015(2) -.024(3) -.032(2) C6 .047(3) .043(2) .081(3) .015(2) -.021(3) -.022(2) C14 .070(3) .040(2) .032(2) .006(2) -.008(2) -.0165(18) C4 .059(3) .051(2) .0233(19) -.003(2) -.013(2) -.0017(17) C2 .070(4) .072(3) .039(3) -.012(3) .014(3) -.004(2) C15 .099(4) .050(3) .053(3) .009(3) .016(3) -.024(2) C3 .101(5) .082(4) .030(2) -.013(4) -.004(3) -.018(2) N6 .049(2) .0246(14) .0154(14) .0020(13) -.0185(13) -.0016(11) 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 P1 N6 . 1.573(3) yes P1 N1 . 1.584(4) yes P1 N5 . 1.642(4) yes P1 N4 . 1.672(3) yes P2 N6 2_666 1.578(3) yes P2 N1 . 1.587(4) yes P2 N3 . 1.675(4) yes P2 N2 . 1.684(4) yes N4 C12 . 1.466(4) ? N4 C9 . 1.477(5) ? N5 C13 . 1.458(5) ? N5 H5 . .91(4) ? N2 C1 . 1.448(6) ? N2 C4 . 1.467(5) ? O3 C11 . 1.397(6) ? O3 C10 . 1.420(5) ? N3 C5 . 1.437(5) ? N3 C8 . 1.466(5) ? O2 C7 . 1.406(6) ? O2 C6 . 1.426(6) ? C13 C14 . 1.513(5) ? C13 H13A . .97 ? C13 H13B . .97 ? C12 C11 . 1.517(6) ? C12 H12A . .97 ? C12 H12B . .97 ? C9 C10 . 1.493(6) ? C9 H9B . .97 ? C9 H9A . .97 ? O1 C3 . 1.416(7) ? O1 C2 . 1.425(6) ? C10 H10A . .97 ? C10 H10B . .97 ? C5 C6 . 1.521(6) ? C5 H5B . .97 ? C5 H5A . .97 ? C8 C7 . 1.531(6) ? C8 H8B . .97 ? C8 H8A . .97 ? C11 H11A . .97 ? C11 H11B . .97 ? C1 C2 . 1.524(7) ? C1 H1A . .97 ? C1 H1B . .97 ? C7 H7A . .97 ? C7 H7B . .97 ? C6 H6B . .97 ? C6 H6A . .97 ? C14 C15 . 1.508(6) ? C14 H14B . .97 ? C14 H14A . .97 ? C4 C3 . 1.502(7) ? C4 H4B . .97 ? C4 H4A . .97 ? C2 H2A . .97 ? C2 H2B . .97 ? C15 H15B . .96 ? C15 H15C . .96 ? C15 H15A . .96 ? C3 H3A . .97 ? C3 H3B . .97 ? N6 P2 2_666 1.578(3) ? _cod_database_code 2012238