#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008526.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_2008526 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 871 _journal_page_last 873 _publ_section_title ; Sodium 4,4'-difluoro-3,3'-carbonyldibenzenesulfonate hydrofluoride tetrahydrate ; loop_ _publ_author_name 'Wang, Feng' 'Qi, Yinghua' 'Chen, Tianlu' 'Xing, Yan' 'Lin, Yonghua' 'Xu, Jiping' _chemical_formula_sum 'C13 H15 F3 Na2 O11 S2' _chemical_formula_iupac '2Na 1+.[C~13~H~6~F~2~Na~2~O~7~S~2~] 2-.HF.4 H~2~O' _chemical_formula_weight 514.35 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.702(3) _cell_length_b 14.167(3) _cell_length_c 10.598(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.34(3) _cell_angle_gamma 90.00 _cell_volume 2040.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.674 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0407 _refine_ls_wR_factor_obs .1216 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 Na1 .31311(9) .40382(9) .22659(12) .0324(3) Uani d . 1 . Na Na2 1.34889(9) .26703(9) .50137(12) .0335(3) Uani d . 1 . Na S1 .57957(5) .12461(5) .13566(7) .0251(2) Uani d . 1 . S S2 1.20573(5) .33218(5) .74016(7) .0256(2) Uani d . 1 . S F1 .61793(14) .31118(13) .0232(2) .0397(5) Uani d . 1 . F F2 1.06226(14) .47829(13) .7986(2) .0384(5) Uani d . 1 . F F3 .2878(2) .4296(2) .4536(2) .0610(6) Uani d . 1 . F O1 .48787(15) .1742(2) .1452(2) .0327(5) Uani d . 1 . O O2 .5921(2) .0996(2) .0063(2) .0365(6) Uani d . 1 . O O3 .5951(2) .04507(14) .2228(2) .0324(5) Uani d . 1 . O O4 1.2465(2) .4226(2) .7076(2) .0384(6) Uani d . 1 . O O5 1.2100(2) .3171(2) .8754(2) .0398(6) Uani d . 1 . O O6 1.2447(2) .2536(2) .6748(2) .0332(5) Uani d . 1 . O O7 .9226(2) .1364(2) .4510(2) .0386(6) Uani d . 1 . O C1 .6758(2) .2054(2) .1871(3) .0248(6) Uani d . 1 . C C2 .7453(2) .1833(2) .2900(3) .0259(7) Uani d . 1 . C H2 .746(2) .125(2) .337(3) .019(7) Uiso d . 1 . H C3 .8212(2) .2468(2) .3285(3) .0288(7) Uani d . 1 . C C4 .8267(3) .3309(2) .2641(3) .0348(8) Uani d . 1 . C H4 .879(3) .374(3) .287(4) .049(11) Uiso d . 1 . H C5 .7585(2) .3529(2) .1599(3) .0342(8) Uani d . 1 . C H5 .768(3) .413(3) .110(4) .043(10) Uiso d . 1 . H C6 .6852(2) .2899(2) .1242(3) .0281(7) Uani d . 1 . C C7 .8973(2) .2189(2) .4360(3) .0301(7) Uani d . 1 . C C8 .9419(2) .2926(2) .5255(3) .0276(7) Uani d . 1 . C C9 .8898(2) .3717(2) .5545(3) .0320(7) Uani d . 1 . C H9 .825(2) .380(2) .508(3) .016(7) Uiso d . 1 . H C10 .9301(2) .4343(2) .6484(3) .0332(7) Uani d . 1 . C H10 .892(3) .490(3) .673(4) .047(10) Uiso d . 1 . H C11 1.0234(2) .4177(2) .7068(3) .0275(7) Uani d . 1 . C C12 1.0797(2) .3417(2) .6763(3) .0243(6) Uani d . 1 . C C13 1.0375(2) .2780(2) .5858(3) .0267(7) Uani d . 1 . C H13 1.077(3) .224(3) .563(3) .040(10) Uiso d . 1 . H OW1 .5782(2) .5008(2) .1633(2) .0471(6) Uani d . 1 . O OW2 .1823(2) .4575(2) .0788(3) .0539(7) Uani d . 1 . O OW3 .5555(2) .8075(2) .1655(2) .0351(5) Uani d . 1 . O OW4 .4094(2) .3858(2) .0521(2) .0366(5) Uani d . 1 . O 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 Na1 .0311(7) .0320(7) .0328(7) .0018(5) -.0011(5) -.0006(5) Na2 .0326(7) .0335(7) .0332(7) -.0016(5) -.0005(5) .0037(6) S1 .0195(4) .0265(4) .0275(4) .0010(3) -.0038(3) -.0011(3) S2 .0183(4) .0312(4) .0258(4) -.0009(3) -.0034(3) -.0021(3) F1 .0374(11) .0415(11) .0370(11) .0014(9) -.0080(9) .0109(9) F2 .0372(10) .0350(10) .0413(11) -.0035(8) -.0011(9) -.0158(9) F3 .065(2) .0551(14) .063(2) .0010(12) .0118(13) .0034(12) O1 .0195(10) .0375(12) .0396(13) .0050(9) -.0025(9) -.0030(10) O2 .0386(13) .0397(13) .0291(12) .0062(10) -.0032(10) -.0070(10) O3 .0277(11) .0275(11) .0397(13) -.0024(9) -.0052(10) .0041(10) O4 .0270(11) .0377(13) .0495(15) -.0097(10) .0003(10) -.0008(11) O5 .0377(13) .0546(15) .0251(12) .0055(11) -.0041(10) .0011(11) O6 .0243(11) .0380(12) .0358(13) .0060(9) -.0012(9) -.0056(10) O7 .0336(12) .0304(12) .0473(15) -.0009(10) -.0119(11) -.0038(11) C1 .0172(13) .029(2) .027(2) .0010(12) .0009(12) -.0031(13) C2 .0233(15) .026(2) .027(2) -.0011(12) -.0006(13) -.0012(13) C3 .0221(15) .033(2) .030(2) -.0029(12) .0001(13) -.0036(14) C4 .029(2) .032(2) .042(2) -.0089(14) .0007(15) .001(2) C5 .035(2) .032(2) .036(2) -.0016(14) .0050(15) .0057(15) C6 .0255(15) .032(2) .026(2) .0035(13) -.0010(12) .0022(13) C7 .0185(14) .034(2) .037(2) -.0029(13) -.0011(13) -.0012(14) C8 .0222(14) .029(2) .030(2) -.0028(12) -.0011(13) -.0013(13) C9 .0192(15) .039(2) .036(2) .0016(13) -.0015(13) -.0014(15) C10 .028(2) .032(2) .039(2) .0045(14) .0039(14) -.0054(15) C11 .0270(15) .0268(15) .028(2) -.0041(12) .0012(13) -.0037(13) C12 .0198(14) .0266(15) .026(2) -.0027(11) -.0003(12) .0008(12) C13 .0207(14) .028(2) .030(2) .0001(12) -.0016(13) -.0034(13) OW1 .0331(13) .057(2) .050(2) -.0045(11) .0011(11) -.0147(13) OW2 .056(2) .048(2) .051(2) .0138(13) -.0169(13) -.0059(13) OW3 .0299(11) .0437(13) .0299(12) -.0030(10) -.0028(10) .0012(10) OW4 .0309(12) .0382(13) .0399(13) -.0037(10) .0012(10) -.0037(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 Na1 OW2 . 2.351(3) y Na2 O1 4_666 2.429(2) y Na2 F3 1_655 2.480(3) y F1 C6 . 1.354(4) y C1 C2 . 1.389(4) y C5 C6 . 1.361(5) y C3 C7 . 1.496(4) y O7 C7 . 1.223(4) y Na1 O3 2_655 2.388(2) y Na2 O5 4_565 2.485(3) y OW3 Na1 2_655 2.426(2) y S1 O1 . 1.454(2) y S1 O2 . 1.448(2) y S1 O3 . 1.455(2) y S1 C1 . 1.778(3) y C7 C8 . 1.489(4) y Na1 OW4 . 2.419(3) ? Na1 OW3 2_645 2.426(2) ? Na1 O6 4_465 2.453(3) ? Na1 F3 . 2.501(3) ? Na1 Na2 4_465 3.478(2) ? Na1 Na2 1_455 3.480(2) ? Na2 OW4 4_666 2.356(3) ? Na2 OW3 2_745 2.401(3) ? Na2 O6 . 2.474(3) ? Na2 Na1 4_666 3.478(2) ? Na2 Na1 1_655 3.480(2) ? S2 O5 . 1.443(2) ? S2 O6 . 1.449(2) ? S2 O4 . 1.457(2) ? S2 C12 . 1.777(3) ? F2 C11 . 1.354(3) ? F3 Na2 1_455 2.480(3) ? O1 Na2 4_465 2.429(2) ? O3 Na1 2_645 2.388(2) ? O5 Na2 4_566 2.485(3) ? O6 Na1 4_666 2.453(3) ? C1 C6 . 1.384(4) ? C2 C3 . 1.396(4) ? C3 C4 . 1.380(5) ? C4 C5 . 1.388(5) ? C8 C9 . 1.383(4) ? C8 C13 . 1.397(4) ? C9 C10 . 1.394(5) ? C10 C11 . 1.367(4) ? C11 C12 . 1.387(4) ? C12 C13 . 1.388(4) ? OW3 Na2 2_755 2.401(3) ? OW4 Na2 4_465 2.356(3) ?