#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011806.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_2011806 loop_ _publ_author_name 'Evans, James' 'Kapitan, Anoop' 'Rosair, Georgina' 'Roberts, Kevin J' 'White, Graeme' _publ_section_title ; Sodium hydrogen bis(phenoxyacetate) ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 250 _journal_page_last 251 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Na(C8 H7 O3 )2 H]' _chemical_formula_moiety 'C16 H15 Na O6' _chemical_formula_sum 'C16 H15 Na O6' _chemical_formula_weight 326.27 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 21.484(3) _cell_length_b 9.4624(8) _cell_length_c 7.3293(7) _cell_measurement_temperature 160(2) _cell_volume 1490.0(3) _diffrn_ambient_temperature 160(2) _exptl_crystal_density_diffrn 1.454 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011806 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 Na1 .5000 .02051(11) .7500 .0223(3) Uani d S 1 . . Na O1 .41147(6) .20753(15) .71555(19) .0242(4) Uani d . 1 . . O O21 .47164(6) .14081(14) 1.02304(18) .0225(4) Uani d . 1 . . O O22 .46179(8) .36168(14) 1.1294(2) .0337(4) Uani d . 1 . . O C10 .37299(9) .2366(2) .5683(3) .0207(5) Uani d . 1 . . C C11 .36417(9) .1277(2) .4444(3) .0240(5) Uani d . 1 . . C H11A .3852 .0403 .4603 .029 Uiso calc R 1 . . H C12 .32447(10) .1471(2) .2973(3) .0275(5) Uani d . 1 . . C H12A .3184 .0725 .2125 .033 Uiso calc R 1 . . H C13 .29347(10) .2749(2) .2728(3) .0292(5) Uani d . 1 . . C H13A .2660 .2877 .1727 .035 Uiso calc R 1 . . H C14 .30341(9) .3829(2) .3967(3) .0264(5) Uani d . 1 . . C H14A .2822 .4702 .3814 .032 Uiso calc R 1 . . H C15 .34372(9) .3661(2) .5428(3) .0228(5) Uani d . 1 . . C H15A .3512 .4422 .6244 .027 Uiso calc R 1 . . H C20 .41523(10) .3152(2) .8520(3) .0243(5) Uani d . 1 . . C H20A .3728 .3405 .8936 .029 Uiso calc R 1 . . H H20B .4347 .4008 .7996 .029 Uiso calc R 1 . . H C21 .45322(10) .2641(2) 1.0125(3) .0210(5) Uani d . 1 . . C H22 .5000 .346(4) 1.2500 .076(15) Uiso d S 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 Na1 .0320(6) .0178(5) .0171(5) .000 -.0012(5) .000 O1 .0312(8) .0220(7) .0193(7) .0073(6) -.0064(6) -.0026(6) O21 .0302(8) .0175(7) .0199(7) .0042(6) -.0013(6) .0012(6) O22 .0527(10) .0201(7) .0283(9) .0085(7) -.0168(8) -.0052(7) C10 .0204(9) .0244(10) .0174(10) -.0007(8) .0004(8) .0032(9) C11 .0265(11) .0215(10) .0242(10) .0003(8) .0033(9) .0009(9) C12 .0279(11) .0321(11) .0224(11) -.0066(9) -.0003(9) -.0027(9) C13 .0234(9) .0393(12) .0250(11) -.0056(10) -.0052(9) .0070(10) C14 .0236(10) .0271(11) .0285(11) .0002(9) -.0013(9) .0076(9) C15 .0249(10) .0222(10) .0214(10) .0002(9) .0021(9) .0015(9) C20 .0338(11) .0189(10) .0203(11) .0032(9) -.0047(9) -.0020(8) C21 .0241(10) .0193(10) .0196(10) -.0008(8) .0024(8) .0010(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 Na1 O21 7 2.3385(15) y Na1 O21 5_657 2.3385(15) y Na1 O21 . 2.3815(14) y Na1 O21 3_656 2.3815(14) y Na1 O1 3_656 2.6102(15) y Na1 O1 . 2.6102(15) y Na1 Na1 5_656 3.6851(4) y Na1 Na1 5_657 3.6851(4) y O1 C10 . 1.387(2) ? O1 C20 . 1.430(2) ? O21 C21 . 1.235(2) y O21 Na1 5_657 2.3385(15) ? O22 C21 . 1.273(2) y O22 H22 . 1.216(6) y C10 C11 . 1.386(3) ? C10 C15 . 1.390(3) ? C11 C12 . 1.387(3) ? C11 H11A . .9500 ? C12 C13 . 1.392(3) ? C12 H12A . .9500 ? C13 C14 . 1.384(3) ? C13 H13A . .9500 ? C14 C15 . 1.386(3) ? C14 H14A . .9500 ? C15 H15A . .9500 ? C20 C21 . 1.511(3) ? C20 H20A . .9900 ? C20 H20B . .9900 ?