#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012507.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_2012507 loop_ _publ_author_name 'Ziyat, Hossni' 'Ait Itto, My Youssef' 'Ait Ali, Mustapha' 'Karim, Abdellah' 'Riahi, Abdelkhalek' 'Daran, Jean-Claude' _publ_section_title ; Stereochemistry of two new polyfunctionalized gem-dihalocyclopropanes ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o90 _journal_page_last o93 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety 'C11 H16 Br2 O3' _chemical_formula_structural 'C11 H16 Br2 O3' _chemical_formula_sum 'C11 H16 Br2 O3' _chemical_formula_weight 356.06 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4006(5) _cell_length_b 9.7511(10) _cell_length_c 18.0171(13) _cell_measurement_temperature 180(2) _cell_volume 1300.19(19) _exptl_crystal_density_diffrn 1.819 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'YES' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). '_geom_bond_publ_flag' value 'NO' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012507 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' 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 Br1 .35714(9) .88593(6) .41179(3) .03788(17) Uani d . 1 . . Br Br2 .29276(10) .83970(7) .24107(3) .0465(2) Uani d . 1 . . Br O1 .7668(6) .4995(4) .4370(2) .0347(10) Uani d . 1 . . O O2 1.0233(7) .4611(4) .3769(3) .0399(10) Uani d . 1 . . O H2 1.0029 .3818 .3896 .060 Uiso calc R 1 . . H O3 .9632(7) 1.1939(4) .4001(2) .0405(11) Uani d . 1 . . O C1 .7587(8) .7810(5) .3802(3) .0270(12) Uani d . 1 . . C H1 .6928 .7664 .4267 .032 Uiso calc R 1 . . H C2 .6291(9) .7452(5) .3164(3) .0263(11) Uani d . 1 . . C C3 .4830(8) .6403(5) .3326(3) .0304(12) Uani d . 1 . . C H3A .4473 .5792 .2927 .036 Uiso calc R 1 . . H H3B .4799 .6000 .3818 .036 Uiso calc R 1 . . H C4 .4359(9) .7880(6) .3254(3) .0339(13) Uani d . 1 . . C C11 .8158(8) .9331(5) .3781(3) .0282(13) Uani d . 1 . . C H11A .9206 .9429 .3463 .034 Uiso calc R 1 . . H H11B .7185 .9871 .3569 .034 Uiso calc R 1 . . H C12 .8607(10) .9880(5) .4550(3) .0336(13) Uani d . 1 . . C H12A .7547 .9781 .4862 .040 Uiso calc R 1 . . H H12B .9555 .9315 .4761 .040 Uiso calc R 1 . . H C13 .9207(8) 1.1353(5) .4574(3) .0316(13) Uani d . 1 . . C C14 .9257(10) 1.2040(6) .5312(3) .0388(15) Uani d . 1 . . C H14A .9340 1.3014 .5245 .058 Uiso calc R 1 . . H H14B 1.0289 1.1722 .5586 .058 Uiso calc R 1 . . H H14C .8175 1.1825 .5582 .058 Uiso calc R 1 . . H C16 .9263(9) .6900(5) .3825(3) .0321(13) Uani d . 1 . . C H16A .9850 .6942 .3344 .039 Uiso calc R 1 . . H H16B 1.0096 .7276 .4187 .039 Uiso calc R 1 . . H C17 .8928(8) .5417(5) .4014(3) .0293(13) Uani d . 1 . . C C21 .7122(10) .7487(6) .2392(3) .0428(15) Uani d . 1 . . C H21A .8116 .6856 .2370 .064 Uiso calc R 1 . . H H21B .7547 .8397 .2288 .064 Uiso calc R 1 . . H H21C .6227 .7231 .2032 .064 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 Br1 .0343(3) .0354(3) .0439(3) .0003(2) .0014(3) -.0071(2) Br2 .0482(4) .0462(4) .0450(4) -.0071(3) -.0144(3) .0133(3) O1 .038(3) .0238(19) .042(2) -.0044(17) .0003(18) .0040(15) O2 .041(3) .0186(19) .061(3) .0012(18) .008(2) .0009(17) O3 .061(3) .021(2) .039(2) -.0048(18) .004(2) .0004(15) C1 .031(4) .016(2) .034(3) -.002(2) .000(2) .0023(18) C2 .033(3) .018(2) .028(3) .000(2) .001(2) .0009(17) C3 .035(4) .021(3) .035(3) -.007(2) -.002(2) .000(2) C4 .040(4) .025(3) .036(3) -.008(2) -.003(2) -.002(2) C11 .032(4) .018(2) .035(3) -.003(2) -.002(2) .0010(18) C12 .041(4) .024(3) .035(3) .001(3) .000(3) .001(2) C13 .033(4) .024(3) .038(3) .002(2) .001(2) .000(2) C14 .040(4) .033(3) .043(3) .002(3) -.005(3) -.008(2) C16 .038(4) .019(3) .040(3) .000(2) .003(2) .001(2) C17 .033(4) .020(3) .035(3) -.001(2) -.005(2) .001(2) C21 .054(4) .041(3) .033(3) .001(3) .008(3) .002(2) 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 Br1 C4 . 1.917(6) yes Br2 C4 . 1.919(6) yes O1 C17 . 1.204(7) yes O2 C17 . 1.321(7) yes O2 H2 . .8200 ? O3 C13 . 1.220(7) yes C1 C16 . 1.525(8) no C1 C2 . 1.537(8) yes C1 C11 . 1.543(7) no C1 H1 . .9800 ? C2 C4 . 1.499(9) yes C2 C3 . 1.517(8) yes C2 C21 . 1.520(8) yes C3 C4 . 1.488(8) yes C3 H3A . .9700 ? C3 H3B . .9700 ? C11 C12 . 1.521(7) no C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.504(8) no C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.490(8) no C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C16 C17 . 1.506(7) no C16 H16A . .9700 ? C16 H16B . .9700 ? C21 H21A . .9600 ? C21 H21B . .9600 ? C21 H21C . .9600 ?