#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200915.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_2200915 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o16 _journal_page_last o17 _publ_section_title ; 2-Methyl-1-propenyl-1,2-dicarba-closo-dodecaborane(12) ; _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 'Grintselev-Knyazev, Gennadii V.' 'Antipin, Mikhail Yu.' 'Knyazev, Sergey P.' 'Kirin, Valerii N.' 'Chernyshev, Eugenii A.' _chemical_formula_moiety 'C6 H18 B10' _chemical_formula_sum 'C6 H18 B10' _chemical_formula_iupac 'C6 H18 B10' _chemical_formula_weight 198.30 _chemical_melting_point 362-364K _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 7.3615(16) _cell_length_b 21.815(5) _cell_length_c 7.6346(16) _cell_angle_alpha 90.00 _cell_angle_beta 91.541(5) _cell_angle_gamma 90.00 _cell_volume 1225.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.075 _diffrn_ambient_temperature 110(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 .15700(17) .11004(6) .90350(17) .0173(3) Uani d . 1 . . C C2 .03282(18) .17498(6) .91138(17) .0190(3) Uani d . 1 . . C B10 -.1499(2) .09404(8) .6897(2) .0230(3) Uani d . 1 . . B C13 .25511(19) .09043(7) 1.06641(18) .0220(3) Uani d . 1 . . C C16 .0367(2) .21027(8) 1.0810(2) .0273(3) Uani d . 1 . . C B4 .2409(2) .10067(7) .6996(2) .0209(3) Uani d . 1 . . B B8 .1589(2) .16376(7) .5754(2) .0217(3) Uani d . 1 . . B B9 .0468(2) .09157(8) .5594(2) .0232(3) Uani d . 1 . . B C14 .4315(2) .09357(7) 1.0946(2) .0272(3) Uani d . 1 . . C B6 -.0763(2) .10535(7) .9081(2) .0202(3) Uani d . 1 . . B B7 .0296(2) .21101(7) .7139(2) .0214(3) Uani d . 1 . . B B3 .2297(2) .17460(7) .79539(19) .0199(3) Uani d . 1 . . B B11 -.1592(2) .16814(8) .7851(2) .0226(3) Uani d . 1 . . B B12 -.0836(2) .15988(8) .5681(2) .0232(3) Uani d . 1 . . B B5 .0513(2) .05774(7) .7703(2) .0214(3) Uani d . 1 . . B C15 .5269(2) .07235(9) 1.2580(2) .0334(4) Uani d . 1 . . C H6 -.131(2) .0919(7) 1.031(2) .021(4) Uiso d . 1 . . H H3 .3422(19) .1973(7) .8500(18) .016(4) Uiso d . 1 . . H H5 .068(2) .0111(7) .809(2) .025(4) Uiso d . 1 . . H H4 .371(2) .0798(7) .691(2) .026(4) Uiso d . 1 . . H H8 .238(2) .1811(7) .470(2) .023(4) Uiso d . 1 . . H H9 .050(2) .0640(8) .439(2) .031(4) Uiso d . 1 . . H H10 -.271(2) .0681(8) .661(2) .037(5) Uiso d . 1 . . H H12 -.163(2) .1754(8) .455(2) .030(4) Uiso d . 1 . . H H15C .447(3) .0547(8) 1.335(2) .038(5) Uiso d . 1 . . H H7 .020(2) .2605(9) .713(2) .040(5) Uiso d . 1 . . H H11 -.281(2) .1910(8) .827(2) .033(5) Uiso d . 1 . . H H16C .034(2) .2517(9) 1.058(2) .039(5) Uiso d . 1 . . H H13 .187(2) .0736(8) 1.149(2) .033(5) Uiso d . 1 . . H H14 .502(3) .1086(8) 1.009(3) .040(5) Uiso d . 1 . . H H15B .589(3) .1041(10) 1.308(3) .054(6) Uiso d . 1 . . H H15A .617(3) .0430(9) 1.240(2) .043(5) Uiso d . 1 . . H H16B .137(3) .2059(10) 1.149(3) .054(6) Uiso d . 1 . . H H16A -.064(3) .2022(10) 1.146(3) .052(6) 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 C1 .0169(6) .0177(6) .0175(6) -.0004(5) .0026(5) .0015(5) C2 .0198(6) .0200(6) .0172(6) .0022(5) .0011(5) .0006(5) B10 .0212(7) .0246(8) .0232(8) -.0054(6) -.0031(6) .0022(6) C13 .0224(7) .0250(7) .0188(6) .0004(5) .0022(5) .0051(5) C16 .0349(9) .0273(8) .0198(7) .0053(7) .0007(6) -.0051(6) B4 .0227(7) .0232(8) .0171(7) .0001(6) .0051(6) -.0002(6) B8 .0234(8) .0243(8) .0175(7) -.0037(6) .0013(6) .0025(6) B9 .0262(8) .0246(8) .0188(7) -.0035(6) .0003(6) -.0025(6) C14 .0239(7) .0320(8) .0258(7) .0000(6) .0008(6) .0069(6) B6 .0168(7) .0229(8) .0212(7) -.0017(6) .0019(5) .0035(6) B7 .0256(8) .0192(7) .0194(7) -.0009(6) -.0005(6) .0039(6) B3 .0202(7) .0210(7) .0185(7) -.0032(6) .0018(6) .0017(6) B11 .0200(7) .0268(8) .0209(7) .0025(6) .0002(6) .0028(6) B12 .0264(8) .0255(8) .0176(7) -.0034(6) -.0012(6) .0024(6) B5 .0239(8) .0179(7) .0223(7) -.0029(6) .0003(6) -.0005(6) C15 .0253(8) .0417(10) .0330(9) .0014(7) -.0059(7) .0094(7) 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 C13 . 1.4843(18) yes C1 C2 . 1.6880(19) yes C1 B5 . 1.703(2) no C1 B4 . 1.702(2) no C1 B6 . 1.722(2) no C1 B3 . 1.725(2) no C2 C16 . 1.5062(19) yes C2 B11 . 1.696(2) no C2 B7 . 1.700(2) no C2 B6 . 1.718(2) no C2 B3 . 1.718(2) no B10 B6 . 1.756(2) no B10 B5 . 1.775(2) no B10 B11 . 1.775(2) no B10 B9 . 1.779(2) no B10 B12 . 1.785(2) no B10 H10 . 1.073(18) no C13 C14 . 1.312(2) yes C13 H13 . .897(18) no C16 H16C . .92(2) no C16 H16B . .89(2) no C16 H16A . .92(2) no B4 B8 . 1.768(2) no B4 B9 . 1.774(2) no B4 B3 . 1.774(2) no B4 B5 . 1.777(2) no B4 H4 . 1.067(16) no B8 B3 . 1.761(2) no B8 B7 . 1.772(2) no B8 B9 . 1.781(2) no B8 B12 . 1.787(2) no B8 H8 . 1.072(15) no B9 B5 . 1.771(2) no B9 B12 . 1.775(2) no B9 H9 . 1.096(17) no C14 C15 . 1.489(2) yes C14 H14 . .904(19) no B6 B11 . 1.760(2) no B6 B5 . 1.766(2) no B6 H6 . 1.070(15) no B7 B12 . 1.769(2) no B7 B3 . 1.771(2) no B7 B11 . 1.773(2) no B7 H7 . 1.082(18) no B3 H3 . 1.042(14) no B11 B12 . 1.771(2) no B11 H11 . 1.084(17) no B12 H12 . 1.086(17) no B5 H5 . 1.065(16) no C15 H15C . .923(19) no C15 H15B . .91(2) no C15 H15A . .94(2) no