#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012350.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_2012350 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1363 _journal_page_last 1366 _publ_section_title ; Two halodeoxy sucrose analogues ; loop_ _publ_author_name 'Linden, Anthony' 'Lee, C. Kuan' 'Muhammad Sofian, A. S.' _chemical_formula_moiety 'C12 H19 Br2 F O8, H2 O' _chemical_formula_sum 'C12 H21 Br2 F O9' _chemical_formula_iupac 'C12 H19 Br2 F O8, H2 O' _chemical_formula_weight 488.10 _chemical_melting_point 368 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.61330(10) _cell_length_b 9.47050(10) _cell_length_c 23.2227(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1674.40(3) _cell_formula_units_Z 4 _cell_measurement_temperature 160.0(10) _exptl_crystal_density_diffrn 1.936 _diffrn_ambient_temperature 160.0(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 Br1 1.01041(4) .38845(3) .031072(11) .03334(8) Uani d . 1 . . Br Br2 .38171(3) -.00660(3) .192015(9) .02296(6) Uani d . 1 . . Br F4 1.26286(18) -.12991(17) .04911(6) .0258(3) Uani d . 1 . . F O1 .79778(19) -.03298(15) .15264(6) .0136(3) Uani d . 1 . . O O2 .8284(2) -.31755(17) .17656(7) .0192(3) Uani d . 1 . . O H2 .7390 -.3695 .1768 .029 Uiso calc R 1 . . H O3 1.1575(2) -.35439(17) .12209(7) .0207(3) Uani d . 1 . . O H3 1.1638 -.3724 .1575 .031 Uiso calc R 1 . . H O5 .7885(2) -.08055(16) .05232(6) .0154(3) Uani d . 1 . . O O6 .9677(2) -.08857(19) -.06130(7) .0245(4) Uani d . 1 . . O H6 .8604 -.1049 -.0664 .037 Uiso calc R 1 . . H O8 .7691(2) .06829(16) .26173(6) .0155(3) Uani d . 1 . . O H8 .8408 .0026 .2555 .023 Uiso calc R 1 . . H O9 1.0081(2) .32921(16) .24163(6) .0200(3) Uani d . 1 . . O H9 1.0662 .2892 .2677 .030 Uiso calc R 1 . . H O10 .7967(2) .19569(16) .11453(6) .0161(3) Uani d . 1 . . O C1 .7507(3) -.1305(2) .10808(9) .0143(4) Uani d . 1 . . C H1 .6225 -.1522 .1109 .017 Uiso calc R 1 . . H C2 .8561(3) -.2650(2) .12013(9) .0142(4) Uani d . 1 . . C H21 .8224 -.3392 .0915 .017 Uiso calc R 1 . . H C3 1.0527(3) -.2317(2) .11360(9) .0150(4) Uani d . 1 . . C H31 1.0868 -.1583 .1425 .018 Uiso calc R 1 . . H C4 1.0842(3) -.1750(2) .05355(10) .0168(4) Uani d . 1 . . C H41 1.0585 -.2494 .0242 .020 Uiso calc R 1 . . H C5 .9704(3) -.0462(2) .04319(9) .0158(4) Uani d . 1 . . C H51 1.0047 .0284 .0715 .019 Uiso calc R 1 . . H C6 .9881(3) .0145(2) -.01702(8) .0195(4) Uani d . 1 . . C H61 .8986 .0892 -.0223 .023 Uiso calc R 1 . . H H62 1.1052 .0590 -.0209 .023 Uiso calc R 1 . . H C7 .7187(3) .1018(2) .15535(8) .0135(4) Uani d . 1 . . C C8 .7709(3) .1638(2) .21450(8) .0139(4) Uani d . 1 . . C H81 .6884 .2430 .2235 .017 Uiso calc R 1 . . H C9 .9506(3) .2273(2) .20117(9) .0150(4) Uani d . 1 . . C H91 1.0401 .1506 .1974 .018 Uiso calc R 1 . . H C10 .9147(3) .2934(2) .14243(9) .0157(4) Uani d . 1 . . C H101 .8544 .3863 .1477 .019 Uiso calc R 1 . . H C11 1.0758(3) .3134(2) .10597(10) .0198(4) Uani d . 1 . . C H111 1.1366 .2218 .1010 .024 Uiso calc R 1 . . H H112 1.1575 .3794 .1253 .024 Uiso calc R 1 . . H C12 .5249(3) .1062(2) .14004(9) .0169(4) Uani d . 1 . . C H121 .5092 .0711 .1002 .020 Uiso calc R 1 . . H H122 .4838 .2054 .1412 .020 Uiso calc R 1 . . H O13 .5519(2) .5002(2) .16891(7) .0241(3) Uani d . 1 . . O H131 .473(5) .516(4) .1883(15) .036(9) Uiso d . 1 . . H H132 .511(5) .526(4) .1403(16) .039(9) 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 Br1 .04262(16) .03752(14) .01989(11) -.01326(12) .00352(11) .00491(10) Br2 .01490(9) .03525(12) .01874(10) -.00574(9) .00149(8) .00068(10) F4 .0188(7) .0333(8) .0253(7) .0042(6) .0002(5) .0077(6) O1 .0146(7) .0145(7) .0116(6) .0007(5) -.0017(5) -.0034(5) O2 .0233(8) .0200(7) .0143(7) -.0058(6) -.0006(6) .0033(6) O3 .0244(8) .0224(8) .0154(7) .0077(6) -.0009(6) .0018(6) O5 .0154(7) .0194(7) .0114(6) -.0009(6) -.0012(5) .0007(5) O6 .0235(8) .0362(10) .0138(7) -.0066(7) -.0009(6) -.0019(6) O8 .0185(7) .0160(7) .0120(7) .0019(6) .0015(6) .0010(5) O9 .0253(8) .0174(7) .0173(7) -.0039(7) -.0067(7) -.0005(6) O10 .0179(7) .0184(7) .0120(7) -.0049(6) .0010(6) .0021(6) C1 .0145(9) .0163(9) .0121(8) -.0028(8) -.0004(7) -.0023(7) C2 .0163(10) .0142(9) .0121(9) -.0039(7) -.0014(7) -.0007(7) C3 .0174(9) .0151(9) .0125(9) .0019(7) -.0003(7) -.0019(7) C4 .0146(10) .0203(10) .0154(9) .0015(8) .0018(7) .0017(8) C5 .0172(10) .0167(9) .0133(9) -.0001(7) .0010(7) -.0003(7) C6 .0210(9) .0207(10) .0166(9) -.0001(9) .0012(7) .0038(8) C7 .0144(9) .0156(9) .0106(8) .0011(7) -.0001(7) .0003(7) C8 .0162(9) .0144(9) .0110(8) .0011(7) -.0008(7) .0000(7) C9 .0165(9) .0143(8) .0143(9) -.0005(7) -.0013(7) -.0004(7) C10 .0176(10) .0134(9) .0161(10) -.0001(7) -.0011(7) .0006(7) C11 .0192(10) .0209(10) .0191(10) -.0029(8) .0014(8) .0006(8) C12 .0140(9) .0212(9) .0153(9) .0023(8) -.0002(7) .0024(8) O13 .0192(7) .0378(10) .0152(7) .0010(8) -.0005(6) .0009(8) 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 C11 . 1.944(2) ? Br2 C12 . 1.946(2) ? F4 C4 . 1.429(2) ? O1 C7 . 1.412(2) ? O1 C1 . 1.433(2) ? O2 C2 . 1.418(2) ? O2 H2 . .84 ? O3 C3 . 1.423(3) ? O3 H3 . .84 ? O5 C1 . 1.408(3) ? O5 C5 . 1.438(3) ? O6 C6 . 1.426(3) ? O6 H6 . .84 ? O8 C8 . 1.422(2) ? O8 H8 . .84 ? O9 C9 . 1.416(2) ? O9 H9 . .84 ? O10 C7 . 1.429(2) ? O10 C10 . 1.444(3) ? C1 C2 . 1.531(3) ? C1 H1 . 1.00 ? C2 C3 . 1.537(3) ? C2 H21 . 1.00 ? C3 C4 . 1.514(3) ? C3 H31 . 1.00 ? C4 C5 . 1.515(3) ? C4 H41 . 1.00 ? C5 C6 . 1.518(3) ? C5 H51 . 1.00 ? C6 H61 . .99 ? C6 H62 . .99 ? C7 C12 . 1.519(3) ? C7 C8 . 1.546(3) ? C8 C9 . 1.526(3) ? C8 H81 . 1.00 ? C9 C10 . 1.526(3) ? C9 H91 . 1.00 ? C10 C11 . 1.502(3) ? C10 H101 . 1.00 ? C11 H111 . .99 ? C11 H112 . .99 ? C12 H121 . .99 ? C12 H122 . .99 ? O13 H131 . .77(4) ? O13 H132 . .77(4) ? _cod_database_code 2012350