#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200312.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_2200312 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o477 _journal_page_last o479 _publ_section_title ; The 1:1 water solvate of diflunisal ; _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 'Hansen, Lars Kr.' 'Perlovich, German L.' 'Bauer-Brandl, Annette' _chemical_name_common 'diflunisal hydrate' _chemical_formula_moiety 'C13 H8 F2 O3, H2 O1' _chemical_formula_sum 'C13 H10 F2 O4' _chemical_formula_iupac 'C13 H8 F2 O3, H2 O1' _chemical_formula_weight 268.21 _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 34.650(2) _cell_length_b 3.730(2) _cell_length_c 20.760(2) _cell_angle_alpha 90.00 _cell_angle_beta 110.47(6) _cell_angle_gamma 90.00 _cell_volume 2513.7(14) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.417 _diffrn_ambient_temperature 298(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 O2 .21016(6) .4183(7) .51319(10) .0799(7) Uani d . 1 . . O O1 .14124(7) .6837(7) .51807(10) .0803(7) Uani d . 1 . . O F1 .04258(6) .7662(6) .01551(9) .1004(8) Uani d . 1 . . F O3 .21697(6) .3433(6) .41116(10) .0744(7) Uani d . 1 . . O F22 .14811(9) .9780(9) .22339(15) .0729(9) Uani d P .50 . . F F21 .02001(9) .4863(9) .21767(16) .0710(9) Uani d P .50 . . F O1W .2503(14) .30(2) .2028(17) .61(4) Uani d PU .35 . . O H11W .2347 .1304 .1861 .22(7) Uiso calc PR .50 . . H H21W .2221 .4924 .1899 .10(2) Uiso d PR .50 . . H O2W .2684(12) .03(2) .284(2) .81(6) Uani d PU .65 . . O H12W .2842 -.0501 .2660 .21(6) Uiso calc PR .50 . . H H22W .2717 .2020 .3112 .14(4) Uiso d PR .50 . . H H2O .2441(11) .247(9) .4415(16) .090(10) Uiso d . 1 . . H H1O .1735(17) .594(18) .545(3) .20(2) Uiso d . 1 . . H H12 .0012(9) .565(8) .0892(14) .078(8) Uiso d . 1 . . H H6 .0475(9) .933(8) .3163(13) .070(8) Uiso d . 1 . . H H2 .1563(7) .512(7) .3167(12) .054(7) Uiso d . 1 . . H H10 .1109(9) .940(8) .0936(14) .072(8) Uiso d . 1 . . H H5 .0757(8) .897(8) .4393(14) .073(8) Uiso d . 1 . . H C1 .10061(7) .7280(6) .30416(13) .0523(7) Uani d . 1 . . C C2 .13952(8) .6003(7) .34099(13) .0531(7) Uani d . 1 . . C C3 .15455(7) .5818(7) .41225(13) .0544(7) Uani d . 1 . . C C4 .12911(8) .6963(7) .44856(14) .0583(7) Uani d . 1 . . C C5 .09024(8) .8234(8) .41219(15) .0603(7) Uani d . 1 . . C C6 .07633(8) .8403(7) .34188(14) .0570(7) Uani d . 1 . . C C7 .19583(8) .4423(8) .44992(14) .0604(7) Uani d . 1 . . C C8 .08514(8) .7419(6) .22797(13) .0523(7) Uani d . 1 . . C C9 .10952(8) .8607(8) .19111(14) .0594(7) Uani d . 1 . . C C10 .09597(9) .8707(9) .12048(15) .0675(8) Uani d . 1 . . C C11 .05671(10) .7592(8) .08547(14) .0697(8) Uani d . 1 . . C C12 .03057(9) .6409(9) .11752(15) .0668(8) Uani d . 1 . . C C13 .04560(8) .6320(8) .18820(13) .0581(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 O2 .0695(13) .1062(18) .0642(13) .0226(13) .0238(10) .0031(12) O1 .0802(14) .1068(17) .0590(12) .0176(13) .0309(10) -.0026(11) F1 .1103(15) .1289(19) .0616(11) -.0115(13) .0294(10) .0072(10) O3 .0604(12) .0973(16) .0683(13) .0203(12) .0259(10) .0016(11) F22 .0619(18) .090(2) .0715(19) -.0175(17) .0293(15) .0015(18) F21 .0579(16) .084(2) .0758(18) -.0040(16) .0291(15) -.0006(17) O1W .91(8) .72(8) .41(4) .44(7) .49(5) .22(4) O2W .74(7) 1.09(12) .86(9) -.04(7) .60(7) .19(7) C1 .0554(15) .0419(15) .0622(16) .0010(11) .0238(12) -.0001(11) C2 .0585(16) .0454(15) .0621(16) .0026(12) .0293(13) -.0006(12) C3 .0551(15) .0474(15) .0644(16) .0018(12) .0256(12) -.0015(12) C4 .0614(16) .0546(16) .0633(17) .0024(13) .0273(13) -.0041(13) C5 .0620(17) .0585(17) .0689(18) .0033(14) .0335(15) -.0042(14) C6 .0537(15) .0495(15) .0713(18) .0052(14) .0262(13) .0004(14) C7 .0591(15) .0597(17) .0657(18) .0031(14) .0261(14) .0002(13) C8 .0555(15) .0408(15) .0638(16) .0029(11) .0249(12) .0002(11) C9 .0631(16) .0510(15) .0678(17) -.0015(13) .0277(13) .0009(13) C10 .0754(19) .0673(19) .0697(19) -.0049(16) .0376(16) .0022(16) C11 .085(2) .070(2) .0562(17) .0017(16) .0264(15) .0061(14) C12 .0597(17) .0722(19) .0656(18) .0014(15) .0182(14) .0003(15) C13 .0538(15) .0548(16) .0717(18) .0005(13) .0293(13) .0023(13) 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 O2 C7 . 1.234(3) ? O1 C4 . 1.355(3) ? O1 H1O . 1.11(6) ? F1 C11 . 1.361(3) ? O3 C7 . 1.316(3) ? O3 H2O . 1.00(3) ? F22 C9 . 1.343(4) ? F21 C13 . 1.355(4) ? O1W O2W 4 1.18(4) ? O1W H11W . .8200 ? O1W H21W . 1.1686 ? O2W O1W 4_545 1.18(4) ? O2W H12W . .8200 ? O2W H22W . .8297 ? C1 C2 . 1.381(4) ? C1 C6 . 1.399(3) ? C1 C8 . 1.483(4) ? C2 C3 . 1.388(4) ? C2 H2 . .95(2) ? C3 C4 . 1.411(3) ? C3 C7 . 1.465(4) ? C4 C5 . 1.378(4) ? C5 C6 . 1.369(4) ? C5 H5 . .92(3) ? C6 H6 . 1.02(3) ? C8 C13 . 1.391(4) ? C8 C9 . 1.395(4) ? C9 C10 . 1.375(4) ? C10 C11 . 1.364(4) ? C10 H10 . .92(3) ? C11 C12 . 1.371(4) ? C12 C13 . 1.375(4) ? C12 H12 . 1.02(3) ? _cod_database_code 2200312