#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200155.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_2200155 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o149 _journal_page_last o150 _publ_section_title ; 1,4-Bis(dinitromethyl)cubane ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Deschamps, Jeffrey R.' 'Moriarty, R. M.' ' Gilardi, Richard D.' _chemical_name_common '1,4-bis(dinitromethyl)cubane' _chemical_formula_sum 'C10 H8 N4 O8' _chemical_formula_weight 312.20 _symmetry_cell_setting 'monoclinic' 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 11.2481(4) _cell_length_b 7.1112(3) _cell_length_c 16.1263(7) _cell_angle_alpha 90.00 _cell_angle_beta 99.043(5) _cell_angle_gamma 90.00 _cell_volume 1273.87(9) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.628 _diffrn_ambient_temperature 294(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 C1 .95847(19) .4103(3) .92759(13) .0345(6) Uani d . 1 . . C C2 .9926(2) .3137(3) 1.01527(14) .0409(6) Uani d . 1 . . C H2A .9871 .1786 1.0261 .049 Uiso calc R 1 . . H C6 .8901(2) .5678(4) .96865(14) .0407(6) Uani d . 1 . . C H6A .8102 .6164 .9458 .049 Uiso calc R 1 . . H C8 1.0763(2) .5302(4) .94488(14) .0398(6) Uani d . 1 . . C H8A 1.1316 .5515 .9046 .048 Uiso calc R 1 . . H C9 .9134(2) .3174(3) .84614(14) .0372(6) Uani d . 1 . . C H9A .8838 .4132 .8043 .045 Uiso calc R 1 . . H N1 .8127(2) .1822(4) .85533(15) .0557(6) Uani d . 1 . . N N2 1.0093(2) .2019(3) .81482(14) .0501(6) Uani d . 1 . . N O1 .8132(3) .0323(5) .8249(3) .170(2) Uani d . 1 . . O O2 .7335(2) .2421(4) .88931(14) .0782(7) Uani d . 1 . . O O3 1.0095(3) .2009(5) .73980(15) .1019(10) Uani d . 1 . . O O4 1.0800(2) .1185(4) .86542(15) .0812(8) Uani d . 1 . . O C1' 1.47427(19) .0807(3) .92380(13) .0321(6) Uani d . 1 . . C C2' 1.37897(19) .0096(3) .97758(13) .0354(6) Uani d . 1 . . C H2'A 1.2915 .0168 .9610 .042 Uiso calc R 1 . . H C6' 1.5476(2) .1750(3) 1.00375(13) .0358(6) Uani d . 1 . . C H6'A 1.5817 .3020 1.0060 .043 Uiso calc R 1 . . H C8' 1.5482(2) -.1039(3) .94319(13) .0352(6) Uani d . 1 . . C H8'A 1.5828 -.1789 .9019 .042 Uiso calc R 1 . . H C9' 1.44922(19) .1721(3) .83997(13) .0333(6) Uani d . 1 . . C H9'A 1.5232 .1746 .8150 .040 Uiso calc R 1 . . H N1' 1.40485(18) .3693(3) .84740(12) .0427(6) Uani d . 1 . . N N2' 1.35171(18) .0707(3) .78136(12) .0414(5) Uani d . 1 . . N O1' 1.3251(2) .3934(3) .88786(17) .0810(8) Uani d . 1 . . O O2' 1.4559(2) .4940(3) .81795(17) .0852(8) Uani d . 1 . . O O3' 1.2984(2) .1578(3) .72260(12) .0690(7) Uani d . 1 . . O O4' 1.3362(2) -.0935(3) .79557(12) .0650(6) Uani d . 1 . . O 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 C1 .0314(11) .0400(13) .0322(12) .0018(10) .0056(9) .0009(10) C2 .0511(14) .0349(13) .0368(13) .0018(11) .0071(11) .0017(10) C6 .0320(12) .0507(14) .0384(13) .0107(10) .0022(10) -.0037(11) C8 .0352(12) .0522(15) .0341(13) -.0044(11) .0116(10) -.0021(11) C9 .0340(12) .0421(13) .0355(12) .0022(10) .0054(10) -.0017(10) N1 .0459(13) .0577(15) .0610(15) -.0099(11) .0005(11) -.0067(12) N2 .0495(13) .0553(14) .0461(13) .0019(11) .0091(10) -.0135(11) O1 .108(2) .091(2) .328(6) -.0539(19) .090(3) -.103(3) O2 .0598(13) .1038(19) .0784(15) -.0229(13) .0338(12) -.0069(14) O3 .135(2) .121(2) .0549(15) .0443(19) .0323(14) -.0192(14) O4 .0670(14) .0977(18) .0747(15) .0370(13) -.0023(12) -.0149(14) C1' .0308(11) .0389(13) .0274(11) -.0015(9) .0073(9) -.0024(10) C2' .0277(11) .0498(14) .0290(12) -.0015(10) .0057(9) .0018(10) C6' .0403(12) .0373(13) .0304(12) -.0049(10) .0078(10) -.0030(10) C8' .0409(12) .0389(13) .0279(12) .0028(10) .0116(10) -.0039(10) C9' .0321(11) .0406(13) .0285(11) -.0001(10) .0083(9) -.0023(9) N1' .0472(12) .0418(12) .0409(11) .0003(10) .0127(10) .0043(9) N2' .0442(11) .0497(13) .0290(11) -.0014(10) .0019(9) -.0007(9) O1' .0850(15) .0600(13) .1128(18) .0194(12) .0615(15) .0052(13) O2' .1037(18) .0485(13) .115(2) -.0033(13) .0534(16) .0200(13) O3' .0741(14) .0720(14) .0503(12) .0048(11) -.0229(10) .0084(10) O4' .0865(15) .0523(13) .0490(11) -.0230(11) -.0116(10) .0038(9) 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 C1 C9 . 1.487(3) ? C1 C6 . 1.563(3) Y C1 C8 . 1.563(3) Y C1 C2 . 1.565(3) Y C2 C8 3_767 1.550(3) ? C2 C6 3_767 1.552(4) ? C6 C8 3_767 1.551(3) ? C6 C2 3_767 1.552(4) ? C8 C6 3_767 1.551(3) ? C8 C2 3_767 1.550(3) ? C9 N2 . 1.504(3) ? C9 N1 . 1.510(3) ? N1 O1 . 1.174(4) ? N1 O2 . 1.196(3) ? N2 O4 . 1.203(3) ? N2 O3 . 1.210(3) ? C1' C9' . 1.487(3) ? C1' C8' . 1.560(3) Y C1' C2' . 1.565(3) Y C1' C6' . 1.567(3) Y C2' C6' 3_857 1.555(3) ? C2' C8' 3_857 1.557(3) ? C6' C2' 3_857 1.555(3) ? C6' C8' 3_857 1.562(3) ? C8' C2' 3_857 1.557(3) ? C8' C6' 3_857 1.562(3) ? C9' N1' . 1.499(3) ? C9' N2' . 1.514(3) ? N1' O2' . 1.195(3) ? N1' O1' . 1.201(3) ? N2' O4' . 1.207(3) ? N2' O3' . 1.209(3) ?