#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013816.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_2013816 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o90 _journal_page_last o93 _publ_section_title ; 6a,6b,12a,12b-Tetrahydrocycloocta[3,4]cyclobuta[1,2][8]annulene ; loop_ _publ_author_name 'Mehta, Goverdhan' 'Vanessa, Gagliardini' 'Islam, Kabirul' 'Kailasam Venkatesan' _chemical_name_common 'COT-dimer' _chemical_formula_moiety 'C16 H16' _chemical_formula_sum 'C16 H16' _chemical_formula_structural 'C16 H16' _chemical_formula_iupac 'C16 H16' _chemical_formula_weight 208.29 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _symmetry_space_group_name_Hall 'P 2c -2ac' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,y,1/2+z 1/2+x,-y,z _cell_length_a 12.016(3) _cell_length_b 10.347(2) _cell_length_c 19.233(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2391.1(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.157 _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 C1 0.3093(3) 0.9606(4) 0.13310(19) 0.0515(8) Uani d . 1 . . C H1 0.2694 0.9533 0.0888 0.062 Uiso calc R 1 . . H C2 0.4084(3) 0.8719(3) 0.13714(19) 0.0499(8) Uani d . 1 . . C H2 0.4127 0.8170 0.1753 0.060 Uiso calc R 1 . . H C3 0.4905(4) 0.8652(3) 0.0909(2) 0.0572(10) Uani d . 1 . . C H3 0.5434 0.8008 0.0975 0.069 Uiso calc R 1 . . H C4 0.5053(4) 0.9493(4) 0.0307(3) 0.0661(11) Uani d . 1 . . C H4 0.5127 0.9090 -0.0122 0.079 Uiso calc R 1 . . H C5 0.5092(4) 1.0764(4) 0.0310(3) 0.0643(11) Uani d . 1 . . C H5 0.5141 1.1156 -0.0124 0.077 Uiso calc R 1 . . H C6 0.5071(3) 1.1637(3) 0.0903(2) 0.0534(9) Uani d . 1 . . C H6 0.5650 1.2232 0.0915 0.064 Uiso calc R 1 . . H C7 0.4356(3) 1.1725(3) 0.14329(19) 0.0521(8) Uani d . 1 . . C H7 0.4554 1.2309 0.1779 0.062 Uiso calc R 1 . . H C8 0.3296(3) 1.1028(3) 0.15497(19) 0.0527(8) Uani d . 1 . . C H8 0.2699 1.1550 0.1345 0.063 Uiso calc R 1 . . H C9 0.2934(3) 1.0670(3) 0.22986(19) 0.0518(7) Uani d . 1 . . C H9 0.2424 1.1309 0.2499 0.062 Uiso calc R 1 . . H C10 0.3879(3) 1.0344(3) 0.27826(19) 0.0516(8) Uani d . 1 . . C H10 0.4600 1.0403 0.2610 0.062 Uiso calc R 1 . . H C11 0.3749(4) 0.9979(3) 0.3440(3) 0.0617(15) Uani d . 1 . . C H11 0.4393 0.9866 0.3702 0.074 Uiso calc R 1 . . H C12 0.2694(5) 0.9738(4) 0.3791(3) 0.0748(14) Uani d . 1 . . C H12 0.2545 1.0206 0.4193 0.090 Uiso calc R 1 . . H C13 0.1931(3) 0.8903(4) 0.3579(2) 0.0742(11) Uani d . 1 . . C H13 0.1279 0.8880 0.3840 0.089 Uiso calc R 1 . . H C14 0.1977(3) 0.8020(3) 0.2996(2) 0.0634(9) Uani d . 1 . . C H14 0.1865 0.7154 0.3106 0.076 Uiso calc R 1 . . H C15 0.2157(3) 0.8257(3) 0.2327(2) 0.0635(9) Uani d . 1 . . C H15 0.2191 0.7532 0.2042 0.076 Uiso calc R 1 . . H C16 0.2309(3) 0.9509(3) 0.1969(2) 0.0568(8) Uani d . 1 . . C H16 0.1573 0.9815 0.1824 0.068 Uiso calc R 1 . . H C17 0.4583(3) 0.4273(3) 0.3580(2) 0.0528(8) Uani d . 1 . . C H17 0.5084 0.3625 0.3381 0.063 Uiso calc R 1 . . H C18 0.3639(3) 0.4598(3) 0.31063(19) 0.0518(8) Uani d . 1 . . C H18 0.2926 0.4540 0.3291 0.062 Uiso calc R 1 . . H C19 0.3720(4) 0.4956(3) 0.2453(3) 0.0596(14) Uani d . 1 . . C H19 0.3061 0.5066 0.2206 0.072 Uiso calc R 1 . . H C20 0.4758(5) 0.5196(4) 0.2083(3) 0.0707(13) Uani d . 1 . . C H20 0.4880 0.4727 0.1678 0.085 Uiso calc R 1 . . H C21 0.5556(3) 0.6034(4) 0.2276(2) 0.0695(10) Uani d . 1 . . C H21 0.6192 0.6048 0.2000 0.083 Uiso calc R 1 . . H C22 0.5544(3) 0.6924(3) 0.2864(2) 0.0642(9) Uani d . 1 . . C H22 0.5668 0.7786 0.2751 0.077 Uiso calc R 1 . . H C23 0.5385(2) 0.6694(3) 0.35326(19) 0.0581(8) Uani d . 1 . . C H23 0.5375 0.7422 0.3816 0.070 Uiso calc R 1 . . H C24 0.5219(3) 0.5435(4) 0.3902(2) 0.0551(8) Uani d . 1 . . C H24 0.5952 0.5124 0.4051 0.066 Uiso calc R 1 . . H C25 0.4430(3) 0.5373(4) 0.4537(2) 0.0528(8) Uani d . 1 . . C H25 0.4826 0.5463 0.4980 0.063 Uiso calc R 1 . . H C26 0.3448(3) 0.6251(3) 0.44838(19) 0.0493(8) Uani d . 1 . . C H26 0.3411 0.6782 0.4095 0.059 Uiso calc R 1 . . H C27 0.2625(4) 0.6344(3) 0.4939(2) 0.0568(10) Uani d . 1 . . C H27 0.2095 0.6981 0.4858 0.068 Uiso calc R 1 . . H C28 0.2474(5) 0.5546(4) 0.5551(3) 0.0700(13) Uani d . 1 . . C H28 0.2394 0.5975 0.5973 0.084 Uiso calc R 1 . . H C29 0.2438(4) 0.4263(4) 0.5571(3) 0.0650(11) Uani d . 1 . . C H29 0.2387 0.3899 0.6012 0.078 Uiso calc R 1 . . H C30 0.2468(4) 0.3354(3) 0.4996(2) 0.0561(10) Uani d . 1 . . C H30 0.1893 0.2752 0.4996 0.067 Uiso calc R 1 . . H C31 0.3175(3) 0.3239(3) 0.4474(2) 0.0556(9) Uani d . 1 . . C H31 0.2982 0.2624 0.4142 0.067 Uiso calc R 1 . . H C32 0.4227(3) 0.3939(3) 0.4335(2) 0.0539(8) Uani d . 1 . . C H32 0.4830 0.3430 0.4542 0.065 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 C1 0.0443(17) 0.0599(19) 0.050(2) -0.0052(17) -0.0152(15) 0.004(2) C2 0.0597(19) 0.0422(16) 0.0479(18) -0.0014(15) -0.0084(17) 0.0015(15) C3 0.064(2) 0.0515(19) 0.056(2) 0.0044(17) -0.0040(18) -0.0040(18) C4 0.080(3) 0.072(3) 0.046(3) -0.001(2) 0.005(2) -0.003(2) C5 0.075(2) 0.075(2) 0.044(2) 0.005(2) 0.003(2) 0.012(2) C6 0.0537(19) 0.0516(19) 0.055(2) -0.0050(15) -0.0054(16) 0.0157(17) C7 0.0611(19) 0.0426(17) 0.0525(19) 0.0020(14) -0.0053(17) 0.0081(16) C8 0.0453(16) 0.0495(17) 0.063(2) 0.0124(14) -0.0054(15) 0.0163(16) C9 0.0468(16) 0.0457(15) 0.063(2) 0.0118(13) 0.0093(16) 0.0055(15) C10 0.0512(18) 0.0465(16) 0.057(2) -0.0034(16) 0.0003(15) -0.0047(18) C11 0.077(4) 0.058(2) 0.050(4) -0.0053(15) -0.004(3) -0.0015(14) C12 0.105(4) 0.063(2) 0.057(3) 0.004(2) 0.022(3) 0.009(2) C13 0.066(2) 0.076(2) 0.081(3) 0.0111(19) 0.028(2) 0.029(2) C14 0.0475(17) 0.0595(19) 0.083(3) -0.0055(15) 0.0037(17) 0.0186(19) C15 0.0474(17) 0.064(2) 0.079(3) -0.0118(15) -0.0050(16) 0.0043(19) C16 0.0383(17) 0.061(2) 0.071(2) -0.0029(15) -0.0074(16) 0.014(2) C17 0.0457(16) 0.0439(16) 0.069(2) 0.0098(13) 0.0078(16) 0.0044(15) C18 0.0501(18) 0.0493(17) 0.056(2) 0.0006(16) 0.0039(15) -0.0094(19) C19 0.065(3) 0.058(2) 0.056(4) -0.0022(14) 0.000(3) -0.0054(14) C20 0.089(3) 0.062(2) 0.062(3) 0.010(2) 0.018(2) -0.001(2) C21 0.061(2) 0.073(2) 0.074(2) 0.0124(18) 0.0212(19) 0.020(2) C22 0.0477(17) 0.0621(19) 0.083(2) -0.0082(15) 0.0051(17) 0.0177(19) C23 0.0462(16) 0.0574(19) 0.071(2) -0.0107(14) -0.0032(15) 0.0065(17) C24 0.0339(16) 0.065(2) 0.067(2) 0.0013(15) -0.0077(15) 0.018(2) C25 0.0449(18) 0.0608(19) 0.053(2) -0.0036(18) -0.0104(16) 0.011(2) C26 0.0564(18) 0.0421(16) 0.0493(18) -0.0084(15) -0.0106(17) 0.0042(16) C27 0.065(2) 0.0462(17) 0.059(2) -0.0003(17) 0.0034(19) -0.0057(18) C28 0.086(3) 0.073(3) 0.052(3) -0.010(2) 0.008(3) -0.012(2) C29 0.078(2) 0.069(2) 0.048(3) -0.015(2) 0.000(2) 0.011(2) C30 0.0592(19) 0.0501(18) 0.059(2) -0.0112(16) 0.0008(18) 0.0118(17) C31 0.061(2) 0.0383(17) 0.067(2) -0.0032(14) -0.0021(18) 0.0080(18) C32 0.0476(17) 0.0472(17) 0.067(2) 0.0078(14) -0.0030(16) 0.0130(16) 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 C2 . 1.505(5) ? C1 C16 . 1.550(5) ? C1 C8 . 1.550(5) ? C1 H1 . 0.9800 ? C2 C3 . 1.330(6) ? C2 H2 . 0.9300 ? C3 C4 . 1.458(7) ? C3 H3 . 0.9300 ? C4 C5 . 1.316(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.455(7) ? C5 H5 . 0.9300 ? C6 C7 . 1.335(6) ? C6 H6 . 0.9300 ? C7 C8 . 1.481(5) ? C7 H7 . 0.9300 ? C8 C9 . 1.549(5) ? C8 H8 . 0.9800 ? C9 C10 . 1.506(5) ? C9 C16 . 1.552(5) ? C9 H9 . 0.9800 ? C10 C11 . 1.330(7) ? C10 H10 . 0.9300 ? C11 C12 . 1.458(8) ? C11 H11 . 0.9300 ? C12 C13 . 1.325(7) ? C12 H12 . 0.9300 ? C13 C14 . 1.449(6) ? C13 H13 . 0.9300 ? C14 C15 . 1.327(5) ? C14 H14 . 0.9300 ? C15 C16 . 1.479(5) ? C15 H15 . 0.9300 ? C16 H16 . 0.9800 ? C17 C18 . 1.492(5) ? C17 C32 . 1.553(5) ? C17 C24 . 1.553(5) ? C17 H17 . 0.9800 ? C18 C19 . 1.314(7) ? C18 H18 . 0.9300 ? C19 C20 . 1.458(7) ? C19 H19 . 0.9300 ? C20 C21 . 1.344(7) ? C20 H20 . 0.9300 ? C21 C22 . 1.459(5) ? C21 H21 . 0.9300 ? C22 C23 . 1.322(5) ? C22 H22 . 0.9300 ? C23 C24 . 1.497(5) ? C23 H23 . 0.9300 ? C24 C25 . 1.547(5) ? C24 H24 . 0.9800 ? C25 C26 . 1.493(5) ? C25 C32 . 1.553(5) ? C25 H25 . 0.9800 ? C26 C27 . 1.324(6) ? C26 H26 . 0.9300 ? C27 C28 . 1.450(7) ? C27 H27 . 0.9300 ? C28 C29 . 1.328(5) ? C28 H28 . 0.9300 ? C29 C30 . 1.452(7) ? C29 H29 . 0.9300 ? C30 C31 . 1.321(6) ? C30 H30 . 0.9300 ? C31 C32 . 1.481(5) ? C31 H31 . 0.9300 ? C32 H32 . 0.9800 ?