#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200600.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_2200600 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1100 _journal_page_last o1101 _publ_section_title ; Second modification of (E)-2,3,2',3'-tetrahydro[1,1']biindenylidene ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Jovanovic, Jovan' 'Sch\"urmann, Markus' 'Preut, Hans' 'Spiteller, Michael' _chemical_formula_moiety 'C18 H16' _chemical_formula_sum 'C18 H16' _chemical_formula_iupac 'C18 H16' _chemical_formula_weight 232.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 43.717(5) _cell_length_b 8.0751(10) _cell_length_c 7.2651(12) _cell_angle_alpha 90.00 _cell_angle_beta 96.860(6) _cell_angle_gamma 90.00 _cell_volume 2546.4(6) _cell_formula_units_Z 8 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.212 _diffrn_ambient_temperature 291.0(10) 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 C11 .01521(4) 1.0118(3) .0133(3) .0502(8) Uani d . 1 . . C C12 .03039(5) 1.1832(3) .0262(3) .0583(7) Uani d . 1 . . C H12A .0241 1.2451 .1297 .070 Uiso calc R 1 . . H H12B .0247 1.2455 -.0869 .070 Uiso calc R 1 . . H C13 .06565(5) 1.1502(3) .0552(3) .0652(8) Uani d . 1 . . C H13A .0755 1.1982 -.0450 .078 Uiso calc R 1 . . H H13B .0749 1.1972 .1716 .078 Uiso calc R 1 . . H C14 .06890(7) .9662(4) .0569(3) .0543(7) Uani d . 1 . . C C15 .09603(6) .8768(4) .0803(3) .0659(8) Uani d . 1 . . C H15 .1149 .9315 .0975 .079 Uiso calc R 1 . . H C16 .09508(7) .7075(4) .0783(3) .0729(9) Uani d . 1 . . C H16 .1133 .6469 .0920 .087 Uiso calc R 1 . . H C17 .06692(8) .6265(3) .0558(3) .0747(9) Uani d . 1 . . C H17 .0663 .5114 .0562 .090 Uiso calc R 1 . . H C18 .03965(6) .7159(4) .0327(3) .0647(8) Uani d . 1 . . C H18 .0209 .6602 .0170 .078 Uiso calc R 1 . . H C19 .04016(6) .8894(4) .0329(3) .0523(7) Uani d . 1 . . C C21 .23499(4) .7659(3) .4731(3) .0479(7) Uani d . 1 . . C C22 .22266(5) .8502(3) .2909(3) .0660(8) Uani d . 1 . . C H22A .2276 .7850 .1862 .079 Uiso calc R 1 . . H H22B .2317 .9594 .2835 .079 Uiso calc R 1 . . H C23 .18768(5) .8634(3) .2900(3) .0747(9) Uani d . 1 . . C H23A .1812 .9784 .2867 .090 Uiso calc R 1 . . H H23B .1770 .8065 .1834 .090 Uiso calc R 1 . . H C24 .18113(6) .7826(3) .4661(3) .0554(7) Uani d . 1 . . C C25 .15281(6) .7589(3) .5273(4) .0646(8) Uani d . 1 . . C H25 .1350 .7944 .4554 .077 Uiso calc R 1 . . H C26 .15098(6) .6829(3) .6943(4) .0696(9) Uani d . 1 . . C H26 .1319 .6672 .7363 .084 Uiso calc R 1 . . H C27 .17765(7) .6294(3) .8006(4) .0693(8) Uani d . 1 . . C H27 .1763 .5782 .9140 .083 Uiso calc R 1 . . H C28 .20603(6) .6511(3) .7400(4) .0654(8) Uani d . 1 . . C H28 .2237 .6147 .8123 .078 Uiso calc R 1 . . H C29 .20818(5) .7280(3) .5700(4) .0503(7) 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 C11 .0607(17) .049(2) .0410(16) -.001(2) .0078(17) .0024(13) C12 .0649(17) .055(2) .0553(18) -.0024(16) .0080(13) -.0018(14) C13 .0549(18) .076(3) .0639(18) -.0048(17) .0035(13) .0008(18) C14 .064(2) .047(2) .0511(18) .001(2) .0033(14) .0048(16) C15 .058(2) .066(3) .072(2) .004(2) .0035(14) .0076(19) C16 .070(2) .072(3) .077(2) .016(2) .0081(16) .007(2) C17 .081(2) .064(2) .079(2) .009(2) .0098(18) .0040(18) C18 .064(2) .060(3) .0684(19) .0015(19) .0018(14) -.0026(18) C19 .058(2) .051(2) .0471(17) -.0016(19) .0044(13) .0029(16) C21 .0511(15) .0443(19) .0471(16) .0024(16) .0012(16) .0030(13) C22 .0564(17) .079(2) .0616(18) .0040(15) .0014(13) .0128(17) C23 .0586(18) .097(3) .067(2) .0119(16) .0029(15) .0120(18) C24 .0479(17) .063(2) .0550(18) -.0011(16) .0049(15) -.0026(16) C25 .056(2) .069(2) .068(2) .0046(15) .0035(16) -.0064(18) C26 .064(2) .066(2) .082(2) -.0056(17) .0215(18) -.0120(19) C27 .072(2) .064(2) .072(2) .0015(18) .0101(19) .0111(16) C28 .0554(19) .072(2) .069(2) .0015(16) .0087(15) .0071(18) C29 .0506(17) .047(2) .0529(18) .0009(15) .0026(16) -.0027(15) 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 C11 C11 5_575 1.335(4) ? C11 C19 . 1.466(3) ? C11 C12 . 1.532(3) ? C12 C13 . 1.553(3) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.492(3) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 C15 . 1.382(3) ? C14 C19 . 1.394(3) ? C15 C16 . 1.368(3) ? C15 H15 . .9300 ? C16 C17 . 1.386(3) ? C16 H16 . .9300 ? C17 C18 . 1.386(3) ? C17 H17 . .9300 ? C18 C19 . 1.401(3) ? C18 H18 . .9300 ? C21 C21 7_566 1.349(4) ? C21 C29 . 1.470(3) ? C21 C22 . 1.528(3) ? C22 C23 . 1.532(2) ? C22 H22A . .9700 ? C22 H22B . .9700 ? C23 C24 . 1.494(3) ? C23 H23A . .9700 ? C23 H23B . .9700 ? C24 C25 . 1.378(3) ? C24 C29 . 1.396(3) ? C25 C26 . 1.371(3) ? C25 H25 . .9300 ? C26 C27 . 1.389(3) ? C26 H26 . .9300 ? C27 C28 . 1.376(3) ? C27 H27 . .9300 ? C28 C29 . 1.396(3) ? C28 H28 . .9300 ?