#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007157.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_2007157 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 544 _journal_page_last 547 _publ_section_title ; Two Dyotropomers Resulting from Irreversible Thermal (4\s + 2\p) 2H Group Transfer ; loop_ _publ_author_name 'Wilson, Claire' 'Howard, Judith A. K. ' _chemical_formula_sum 'C20 H16 Cl4' _chemical_formula_weight 398.13 _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 7.0543(7) _cell_length_b 8.8125(9) _cell_length_c 15.0160(10) _cell_angle_alpha 72.980(3) _cell_angle_beta 77.562(3) _cell_angle_gamma 69.707(3) _cell_volume 830.40(10) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.592 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs .0388 _refine_ls_wR_factor_obs .0947 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 Cl3 .26784(9) .97594(7) .49716(4) .0239(2) Uani d . 1 . Cl Cl4 .64330(10) .70741(8) .42565(4) .0279(2) Uani d . 1 . Cl Cl5 .83007(10) .36987(8) .56570(5) .0301(2) Uani d . 1 . Cl Cl6 .62906(10) .30062(7) .77281(5) .0305(2) Uani d . 1 . Cl C1 .1333(4) .9043(3) .7117(2) .0211(5) Uani d . 1 . C C2 .3040(4) .7722(3) .6705(2) .0202(5) Uani d . 1 . C C3 .3816(4) .7960(3) .5757(2) .0210(5) Uani d . 1 . C C4 .5449(4) .6730(3) .5430(2) .0222(5) Uani d . 1 . C C5 .6274(4) .5228(3) .6047(2) .0226(5) Uani d . 1 . C C6 .5403(4) .4956(3) .6986(2) .0221(5) Uani d . 1 . C C7 .3826(4) .6199(3) .7323(2) .0213(5) Uani d . 1 . C C8 .2807(4) .5988(3) .8334(2) .0216(5) Uani d . 1 . C C14 .2643(4) .7532(3) .8642(2) .0222(5) Uani d . 1 . C C17 .3176(4) .7471(3) .9492(2) .0264(6) Uani d . 1 . C C18 .3047(4) .8933(4) .9710(2) .0306(6) Uani d . 1 . C C19 .2379(4) 1.0448(4) .9090(2) .0305(6) Uani d . 1 . C C20 .1809(4) 1.0528(3) .8241(2) .0256(6) Uani d . 1 . C C13 .1935(4) .9066(3) .8020(2) .0219(5) Uani d . 1 . C C12 -.0831(4) .8747(3) .7256(2) .0228(5) Uani d . 1 . C C16 -.1909(4) .8562(3) .8274(2) .0277(6) Uani d . 1 . C C15 -.1105(4) .6828(3) .8926(2) .0287(6) Uani d . 1 . C C9 .0703(4) .5632(3) .8449(2) .0253(6) Uani d . 1 . C C10 .0093(4) .5556(3) .7545(2) .0279(6) Uani d . 1 . C C11 -.0807(4) .7285(3) .6896(2) .0263(6) Uani d . 1 . C H1 .115(5) 1.013(5) .669(3) .050 Uiso d . 1 . H H8 .367(6) .507(5) .872(3) .050 Uiso d . 1 . H H17 .366(5) .641(5) .992(3) .050 Uiso d . 1 . H H18 .352(6) .889(5) 1.024(3) .050 Uiso d . 1 . H H19 .233(5) 1.142(5) .924(3) .050 Uiso d . 1 . H H20 .139(6) 1.155(5) .782(3) .050 Uiso d . 1 . H H12 -.167(6) .978(5) .688(3) .050 Uiso d . 1 . H H16B -.336(6) .877(4) .825(3) .050 Uiso d . 1 . H H16A -.183(5) .944(5) .855(3) .050 Uiso d . 1 . H H15B -.226(6) .630(4) .914(3) .050 Uiso d . 1 . H H15A -.065(5) .692(4) .951(3) .050 Uiso d . 1 . H H9 .094(5) .455(5) .886(3) .050 Uiso d . 1 . H H10B -.096(6) .495(4) .773(3) .050 Uiso d . 1 . H H10A .128(6) .487(5) .718(3) .050 Uiso d . 1 . H H11B -.220(6) .739(4) .685(3) .050 Uiso d . 1 . H H11A -.018(6) .736(4) .626(3) .050 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 Cl3 .0274(4) .0249(4) .0180(3) -.0078(3) -.0040(2) -.0023(2) Cl4 .0300(4) .0357(4) .0209(3) -.0137(3) .0044(2) -.0119(3) Cl5 .0250(4) .0283(4) .0359(4) -.0045(3) .0036(3) -.0158(3) Cl6 .0350(4) .0190(3) .0305(4) -.0011(3) -.0041(3) -.0039(3) C1 .0255(13) .0181(12) .0181(12) -.0051(10) -.0031(10) -.0034(10) C2 .0235(12) .0185(12) .0208(12) -.0075(10) -.0043(10) -.0056(10) C3 .0243(12) .0220(12) .0181(12) -.0096(10) -.0023(10) -.0042(10) C4 .0252(13) .0269(13) .0191(12) -.0130(11) .0000(10) -.0079(10) C5 .0220(12) .0215(13) .0282(13) -.0085(10) .0012(10) -.0126(11) C6 .0258(13) .0173(12) .0244(13) -.0070(10) -.0062(10) -.0042(10) C7 .0247(13) .0210(12) .0202(12) -.0082(10) -.0027(10) -.0064(10) C8 .0266(13) .0183(12) .0169(12) -.0039(10) -.0022(10) -.0037(10) C14 .0252(13) .0236(13) .0173(12) -.0060(10) .0010(10) -.0088(10) C17 .0272(13) .0296(14) .0184(12) -.0034(11) -.0012(10) -.0070(11) C18 .0328(15) .037(2) .0249(14) -.0092(12) -.0019(11) -.0138(12) C19 .0332(15) .0319(15) .0303(14) -.0088(12) .0015(11) -.0182(12) C20 .0286(13) .0222(13) .0260(13) -.0075(11) .0022(11) -.0099(11) C13 .0229(12) .0230(13) .0187(12) -.0054(10) -.0006(10) -.0069(10) C12 .0236(13) .0210(12) .0213(12) -.0041(10) -.0024(10) -.0048(10) C16 .0280(14) .0274(14) .0244(14) -.0060(11) .0014(11) -.0075(11) C15 .0295(14) .0301(14) .0220(13) -.0098(12) .0046(11) -.0043(11) C9 .0306(14) .0193(13) .0220(13) -.0068(11) -.0012(11) -.0015(10) C10 .0305(14) .0258(14) .0299(14) -.0106(12) -.0026(11) -.0085(11) C11 .0305(14) .0287(14) .0217(13) -.0105(11) -.0027(11) -.0075(11) 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 Cl3 C3 . 1.726(2) ? Cl4 C4 . 1.728(2) ? Cl5 C5 . 1.723(2) ? Cl6 C6 . 1.738(2) ? C1 C13 . 1.512(3) ? C1 C2 . 1.522(3) ? C1 C12 . 1.597(3) ? C1 H1 . .97(4) ? C2 C3 . 1.393(3) ? C2 C7 . 1.395(3) yes C2 H11A . 2.64(4) ? C2 C11 . 2.814(4) ? C2 C10 . 3.126(4) ? C3 C4 . 1.394(4) ? C4 C5 . 1.390(4) ? C5 C6 . 1.397(4) ? C6 C7 . 1.389(4) ? C7 C8 . 1.522(3) ? C7 H10A . 2.54(4) ? C7 C10 . 2.813(4) ? C7 C11 . 3.222(4) ? C8 C14 . 1.521(3) ? C8 C9 . 1.585(4) ? C8 H8 . .95(4) ? C14 C17 . 1.387(4) ? C14 C13 . 1.394(4) ? C14 C15 . 2.838(4) ? C17 C18 . 1.388(4) ? C17 H17 . .96(4) ? C18 C19 . 1.377(4) ? C18 H18 . .91(4) ? C19 C20 . 1.394(4) ? C19 H19 . .93(4) ? C20 C13 . 1.392(4) ? C20 H20 . .93(4) ? C13 C16 . 2.825(4) ? C12 C11 . 1.530(4) yes C12 C16 . 1.542(3) ? C12 H12 . .98(4) ? C16 C15 . 1.542(4) ? C16 H16B . .98(4) ? C16 H16A . .99(4) ? C15 C9 . 1.538(4) ? C15 H15B . 1.03(4) ? C15 H15A . 1.03(4) ? C9 C10 . 1.536(4) ? C9 H9 . .95(4) ? C10 C11 . 1.549(4) ? C10 H10B . 1.00(4) ? C10 H10A . 1.01(4) ? C11 H11B . .97(4) ? C11 H11A . .96(4) ?