#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200820.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_2200820 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first i15 _journal_page_last i16 _publ_section_title ; A new polymorph of 2,2,4,4,6,6-hexaisothiocyanatocyclotriphosphazene ; loop_ _publ_author_name 'Kessenich, Elmar' 'Schulz, Axel ' 'Polborn, Kurt ' _chemical_name_common '[NP(NCS)2]3' _chemical_formula_sum 'C6 N9 P3 S6' _chemical_formula_structural '[NP(NCS)2]3' _chemical_formula_analytical 'C6 N9 P3 S6' _chemical_formula_iupac 'C6 N9 P3 S6' _chemical_formula_weight 483.42 _chemical_melting_point 41 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.977(2) _cell_length_b 34.551(8) _cell_length_c 13.691(3) _cell_angle_alpha 90.00(3) _cell_angle_beta 101.98(2) _cell_angle_gamma 90.00(2) _cell_volume 3691.1(14) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.740 _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .1514(6) .23603(12) .4697(3) .0569(11) Uani d . 1 . N N2 .2144(6) .24102(13) .2842(3) .0614(11) Uani d . 1 . N N3 .0938(6) .30289(12) .3665(3) .0575(11) Uani d . 1 . N N4 .2194(7) .30223(15) .5588(4) .0757(14) Uani d . 1 . N N5 -.0898(6) .28362(14) .4977(4) .0674(12) Uani d . 1 . N N6 .3971(6) .19562(15) .4199(4) .0784(14) Uani d . 1 . N N7 .0932(6) .17704(14) .3487(4) .0660(12) Uani d . 1 . N N8 .2169(7) .3090(2) .2047(4) .0780(14) Uani d . 1 . N N9 -.0693(7) .2749(2) .1937(4) .081(2) Uani d . 1 . N N10 .0186(6) .50661(13) .8628(3) .0620(12) Uani d . 1 . N N11 .1428(6) .44679(12) .7739(3) .0620(12) Uani d . 1 . N N12 .0974(6) .51576(13) .6824(3) .0661(12) Uani d . 1 . N N13 .1427(7) .5717(2) .8151(4) .085(2) Uani d . 1 . N N14 -.1572(7) .5531(2) .7309(4) .087(2) Uani d . 1 . N N15 -.0715(7) .4350(2) .8900(4) .085(2) Uani d . 1 . N N16 .2256(6) .4552(2) .9658(4) .0722(13) Uani d . 1 . N N17 .0506(7) .4527(2) .5789(4) .0770(14) Uani d . 1 . N N18 .3506(7) .4713(2) .6640(4) .093(2) Uani d . 1 . N P1 .0977(2) .27986(4) .46518(9) .0509(3) Uani d . 1 . P P2 .2111(2) .21595(4) .37949(10) .0520(3) Uani d . 1 . P P3 .1177(2) .28075(4) .26943(10) .0552(4) Uani d . 1 . P P4 .0298(2) .53363(4) .77180(11) .0567(4) Uani d . 1 . P P5 .0779(2) .46349(4) .86594(10) .0555(4) Uani d . 1 . P P6 .1548(2) .47263(4) .68153(10) .0561(4) Uani d . 1 . P S1 .3747(3) .36036(6) .6747(2) .1003(6) Uani d . 1 . S S2 -.4177(2) .30941(6) .4363(2) .0943(6) Uani d . 1 . S S3 .7420(2) .19134(5) .44597(14) .0826(5) Uani d . 1 . S S4 -.1450(2) .14462(5) .19941(13) .0868(5) Uani d . 1 . S S5 .1765(3) .36992(5) .07739(14) .1016(7) Uani d . 1 . S S6 -.4039(2) .25470(6) .1803(2) .0939(6) Uani d . 1 . S S7 .3238(3) .63677(6) .8067(2) .1245(8) Uani d . 1 . S S8 -.4211(4) .58948(11) .6159(2) .1787(15) Uani d . 1 . S S9 -.3950(2) .41488(6) .9019(2) .0989(6) Uani d . 1 . S S10 .4619(2) .47616(6) 1.13045(12) .0836(5) Uani d . 1 . S S11 -.0580(3) .39260(5) .45499(13) .1025(7) Uani d . 1 . S S12 .6591(3) .46107(9) .6204(2) .1371(10) Uani d . 1 . S C1 .2850(7) .3280(2) .6063(4) .0565(13) Uani d . 1 . C C2 -.2314(8) .2952(2) .4684(4) .0596(14) Uani d . 1 . C C3 -.0103(7) .16346(14) .2815(4) .0543(13) Uani d . 1 . C C4 .5461(7) .19491(14) .4289(4) .0528(12) Uani d . 1 . C C5 .1940(7) .3356(2) .1495(4) .0635(14) Uani d . 1 . C C6 -.2134(8) .2657(2) .1902(4) .0653(15) Uani d . 1 . C C7 .2200(8) .6000(2) .8091(4) .068(2) Uani d . 1 . C C8 -.2694(8) .5687(2) .6789(5) .073(2) Uani d . 1 . C C9 -.2136(8) .4273(2) .8948(4) .0624(14) Uani d . 1 . C C10 .3269(7) .46561(15) 1.0369(4) .0544(13) Uani d . 1 . C C11 .0069(7) .4258(2) .5269(4) .0600(14) Uani d . 1 . C C12 .4810(8) .4667(2) .6442(4) .0655(15) Uani d . 1 . C 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 N1 .074(3) .053(2) .043(2) .007(2) .011(2) .005(2) N2 .065(3) .061(3) .061(3) .004(2) .020(2) -.006(2) N3 .071(3) .048(2) .052(2) .005(2) .010(2) .002(2) N4 .088(4) .076(3) .058(3) -.008(3) .002(3) -.015(3) N5 .067(3) .069(3) .070(3) .005(3) .024(3) .001(2) N6 .050(3) .081(3) .100(4) .006(3) .005(3) .004(3) N7 .065(3) .066(3) .067(3) -.007(2) .012(2) -.006(2) N8 .086(4) .083(4) .070(3) .000(3) .029(3) .023(3) N9 .064(3) .114(4) .057(3) -.007(3) -.003(2) .003(3) N10 .071(3) .068(3) .050(2) .011(2) .021(2) -.001(2) N11 .071(3) .053(3) .060(3) .011(2) .008(2) -.003(2) N12 .082(3) .064(3) .056(3) .005(2) .023(2) .003(2) N13 .095(4) .064(3) .091(4) -.008(3) .006(3) -.008(3) N14 .070(3) .091(4) .098(4) .023(3) .010(3) .020(3) N15 .070(4) .092(4) .089(4) -.021(3) .011(3) .012(3) N16 .067(3) .087(4) .057(3) -.005(3) .000(3) .008(3) N17 .078(3) .087(4) .060(3) .003(3) .002(3) -.018(3) N18 .060(3) .123(5) .102(4) .002(3) .033(3) -.022(4) P1 .0557(8) .0531(8) .0428(7) -.0018(6) .0078(6) -.0034(6) P2 .0476(7) .0532(8) .0541(8) .0025(6) .0082(6) -.0020(6) P3 .0589(8) .0641(9) .0421(7) -.0024(7) .0095(6) .0041(6) P4 .0571(8) .0544(8) .0580(8) .0064(6) .0107(6) -.0005(7) P5 .0521(8) .0600(8) .0525(8) .0001(6) .0067(6) .0048(7) P6 .0500(8) .0653(9) .0534(8) .0013(7) .0115(6) -.0098(7) S1 .0968(13) .0943(13) .1002(14) -.0277(11) -.0020(11) -.0299(11) S2 .0675(11) .1077(14) .1088(14) .0134(10) .0211(10) .0125(11) S3 .0524(9) .0946(12) .1024(13) .0009(8) .0194(8) -.0101(10) S4 .0915(12) .0924(12) .0707(10) -.0234(10) .0036(9) -.0130(9) S5 .157(2) .0677(11) .0814(12) -.0067(11) .0274(12) .0176(9) S6 .0787(12) .1026(14) .0990(13) -.0207(10) .0150(10) -.0077(11) S7 .152(2) .0808(13) .143(2) -.0388(14) .036(2) -.0134(13) S8 .145(2) .236(4) .132(2) .108(2) -.023(2) .025(2) S9 .0760(12) .0956(13) .134(2) -.0094(10) .0421(11) -.0049(12) S10 .0726(10) .1087(13) .0637(10) -.0096(9) .0008(8) -.0066(9) S11 .165(2) .0694(11) .0626(10) -.0269(12) -.0011(11) -.0016(8) S12 .0641(12) .193(3) .164(2) -.0058(14) .0461(13) -.056(2) C1 .051(3) .070(3) .047(3) .003(3) .008(2) -.001(3) C2 .075(4) .053(3) .057(3) -.007(3) .027(3) -.001(3) C3 .061(3) .046(3) .062(3) .002(2) .026(3) .004(3) C4 .061(3) .045(3) .052(3) -.001(2) .010(2) -.002(2) C5 .073(4) .065(4) .055(3) -.004(3) .019(3) -.008(3) C6 .075(4) .070(4) .047(3) .001(3) .001(3) -.003(3) C7 .084(4) .056(4) .060(4) .012(3) .009(3) -.007(3) C8 .078(4) .077(4) .063(4) .018(3) .010(3) -.003(3) C9 .073(4) .052(3) .060(3) .000(3) .010(3) -.002(3) C10 .057(3) .055(3) .055(3) .004(2) .020(3) .011(3) C11 .060(3) .071(4) .049(3) .003(3) .010(3) .005(3) C12 .064(4) .064(4) .066(4) -.003(3) .008(3) -.017(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 N1 P2 . 1.574(4) ? N1 P1 . 1.572(4) ? N2 P2 . 1.571(5) ? N2 P3 . 1.567(5) ? N3 P1 . 1.563(4) ? N3 P3 . 1.578(4) ? N4 C1 . 1.161(7) ? N4 P1 . 1.633(5) ? N5 C2 . 1.187(7) ? N5 P1 . 1.652(5) ? N6 C4 . 1.170(6) ? N6 P2 . 1.631(5) ? N7 C3 . 1.197(7) ? N7 P2 . 1.644(5) ? N8 C5 . 1.179(7) ? N8 P3 . 1.630(5) ? N9 C6 . 1.184(7) ? N9 P3 . 1.643(5) ? N10 P5 . 1.561(5) ? N10 P4 . 1.575(5) ? N11 P6 . 1.567(5) ? N11 P5 . 1.569(5) ? N12 P6 . 1.560(5) ? N12 P4 . 1.564(5) ? N13 C7 . 1.167(7) ? N13 P4 . 1.635(6) ? N14 C8 . 1.155(7) ? N14 P4 . 1.626(5) ? N15 C9 . 1.179(7) ? N15 P5 . 1.632(5) ? N16 C10 . 1.184(7) ? N16 P5 . 1.634(5) ? N17 C11 . 1.178(7) ? N17 P6 . 1.630(5) ? N18 C12 . 1.139(7) ? N18 P6 . 1.629(5) ? S1 C1 . 1.537(6) ? S2 C2 . 1.539(7) ? S3 C4 . 1.536(6) ? S4 C3 . 1.530(6) ? S5 C5 . 1.531(6) ? S6 C6 . 1.545(7) ? S7 C7 . 1.521(7) ? S8 C8 . 1.514(7) ? S9 C9 . 1.532(7) ? S10 C10 . 1.536(6) ? S11 C11 . 1.529(6) ? S12 C12 . 1.535(6) ?