#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009090.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_2009090 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1915 _journal_page_last 1918 _publ_section_title ; 2,3-Dihydro-3-methyl-2',4',6'-trinitrospiro[1,3-thiazolotropylium-2,1'- cyclohexadienide] ; loop_ _publ_author_name 'Borbulevych, Oleg Ya.' 'Shishkin, Oleg V.' 'Budarina, Zoya N.' 'Antipin, Michail Yu.' 'Olekhnovich, Lev P.' _chemical_formula_sum 'C14 H10 N4 O6 S1' _chemical_formula_weight 362.32 _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 7.250(3) _cell_length_b 9.938(5) _cell_length_c 11.169(6) _cell_angle_alpha 72.88(4) _cell_angle_beta 82.74(4) _cell_angle_gamma 83.40(4) _cell_volume 760.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.583 _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 S1 .42027(14) .45579(9) .22530(9) .0565(3) Uani d . 1 . S N1 .0915(4) .3385(3) .1106(3) .0492(7) Uani d . 1 . N N2 .6083(6) .1628(4) -.1338(3) .0690(9) Uani d . 1 . N N3 .7102(4) .1658(3) .2834(3) .0534(7) Uani d . 1 . N N4 .3022(4) .2030(3) .3336(3) .0481(7) Uani d . 1 . N O1 .0295(3) .3793(3) .2018(2) .0619(7) Uani d . 1 . O O2 -.0033(4) .3411(3) .0261(3) .0661(7) Uani d . 1 . O O3 .5071(5) .1889(4) -.2184(3) .0944(11) Uani d . 1 . O O4 .7723(5) .1118(4) -.1436(3) .0975(11) Uani d . 1 . O O5 .8608(4) .0975(3) .2682(3) .0739(8) Uani d . 1 . O O6 .6629(4) .2035(3) .3790(3) .0649(7) Uani d . 1 . O C1 .3984(4) .2743(3) .2092(3) .0442(8) Uani d . 1 . C C2 .2852(4) .2833(3) .1025(3) .0440(8) Uani d . 1 . C C3 .3521(5) .2481(4) -.0037(3) .0507(8) Uani d . 1 . C H3 .2755(5) .2615(4) -.0676(3) .061 Uiso calc R 1 . H C4 .5371(5) .1914(4) -.0175(3) .0531(9) Uani d . 1 . C C5 .6501(5) .1660(4) .0787(3) .0520(9) Uani d . 1 . C H5 .7710(5) .1249(4) .0699(3) .062 Uiso calc R 1 . H C6 .5860(4) .2005(3) .1855(3) .0467(8) Uani d . 1 . C C7 .3154(4) .4153(4) .3770(3) .0478(8) Uani d . 1 . C C8 .2920(5) .5148(4) .4436(4) .0543(9) Uani d . 1 . C H8 .3355(5) .6019(4) .3993(4) .065 Uiso calc R 1 . H C9 .2145(5) .5055(4) .5653(4) .0600(10) Uani d . 1 . C H9 .2105(5) .5876(4) .5898(4) .072 Uiso calc R 1 . H C10 .1444(6) .3945(5) .6526(4) .0636(11) Uani d . 1 . C H10 .1030(6) .4079(5) .7309(4) .076 Uiso calc R 1 . H C11 .1260(5) .2603(4) .6400(4) .0613(10) Uani d . 1 . C H11 .0710(5) .1975(4) .7111(4) .074 Uiso calc R 1 . H C12 .1758(5) .2080(4) .5406(3) .0539(9) Uani d . 1 . C H12 .1485(5) .1152(4) .5537(3) .065 Uiso calc R 1 . H C13 .2618(4) .2717(4) .4212(3) .0435(8) Uani d . 1 . C C14 .2728(5) .0591(4) .3555(3) .0561(9) Uani d . 1 . C H14C .339(3) .0026(5) .4250(15) .084 Uiso calc R 1 . H H14B .318(3) .0301(8) .2816(9) .084 Uiso calc R 1 . H H14A .1418(6) .0469(6) .375(2) .084 Uiso calc R 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 S1 .0663(6) .0464(5) .0615(6) -.0111(4) -.0056(4) -.0206(4) N1 .050(2) .047(2) .053(2) -.0045(13) -.0099(14) -.0151(14) N2 .077(3) .072(2) .068(2) -.011(2) .010(2) -.039(2) N3 .044(2) .053(2) .064(2) -.0041(14) -.0139(14) -.013(2) N4 .051(2) .050(2) .047(2) -.0031(13) -.0087(13) -.0193(14) O1 .054(2) .067(2) .068(2) .0092(12) -.0069(12) -.0281(14) O2 .061(2) .073(2) .069(2) -.0070(13) -.0228(14) -.0213(15) O3 .123(3) .108(3) .064(2) .010(2) -.012(2) -.048(2) O4 .075(2) .139(3) .101(2) -.011(2) .018(2) -.079(2) O5 .049(2) .072(2) .097(2) .0109(14) -.0212(15) -.018(2) O6 .061(2) .076(2) .063(2) -.0079(13) -.0204(13) -.0211(15) C1 .043(2) .047(2) .048(2) -.0038(14) -.0071(15) -.020(2) C2 .044(2) .041(2) .047(2) -.0034(14) -.0083(15) -.012(2) C3 .058(2) .051(2) .047(2) -.008(2) -.008(2) -.018(2) C4 .062(2) .054(2) .048(2) -.009(2) .000(2) -.022(2) C5 .044(2) .046(2) .067(2) -.0040(15) .001(2) -.020(2) C6 .040(2) .046(2) .054(2) -.0068(14) -.003(2) -.014(2) C7 .036(2) .053(2) .058(2) -.0003(14) -.0151(15) -.020(2) C8 .046(2) .051(2) .075(3) .001(2) -.021(2) -.027(2) C9 .053(2) .066(3) .077(3) .011(2) -.021(2) -.045(2) C10 .057(2) .084(3) .058(2) .019(2) -.015(2) -.039(2) C11 .059(2) .068(3) .056(2) .000(2) -.005(2) -.019(2) C12 .058(2) .049(2) .056(2) -.004(2) -.008(2) -.015(2) C13 .037(2) .051(2) .047(2) .0032(14) -.0102(14) -.022(2) C14 .053(2) .062(2) .052(2) -.009(2) -.007(2) -.014(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 S1 C7 . . 1.718(4) yes S1 C1 . . 1.890(3) yes N1 O1 . . 1.220(4) yes N1 O2 . . 1.229(3) yes N1 C2 . . 1.450(4) yes N2 O3 . . 1.218(5) yes N2 O4 . . 1.243(4) yes N2 C4 . . 1.432(5) yes N3 O6 . . 1.230(4) yes N3 O5 . . 1.238(4) yes N3 C6 . . 1.442(4) yes N4 C13 . . 1.336(4) yes N4 C14 . . 1.414(5) no N4 C1 . . 1.485(4) yes C1 C6 . . 1.500(5) yes C1 C2 . . 1.507(4) yes C2 C3 . . 1.351(5) yes C3 C4 . . 1.401(5) yes C4 C5 . . 1.380(5) yes C5 C6 . . 1.349(5) yes C7 C8 . . 1.386(5) yes C7 C13 . . 1.448(5) yes C8 C9 . . 1.384(5) no C9 C10 . . 1.341(6) no C10 C11 . . 1.405(6) no C11 C12 . . 1.352(5) no C12 C13 . . 1.397(5) no