#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008846.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_2008846 loop_ _publ_author_name 'Alan Hazell' 'Hans Toftlund' _publ_section_title ; Kemp's acid at 120 K ; _journal_name_full 'Acta Crystallographica Section C' _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C12 H18 O6' _chemical_formula_weight 258.280 _chemical_name_common 'Kemp's acid' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 101.5270(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3947(4) _cell_length_b 12.0150(5) _cell_length_c 12.8347(6) _cell_measurement_temperature 120 _cell_volume 1268.40(10) _diffrn_ambient_temperature 120 _exptl_crystal_density_diffrn 1.352 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 18 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2008846 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z 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 O1 0.0222(4) 0.0214(4) 0.0158(4) -0.0021(3) 0.0014(3) 0.0015(3) O2 0.0187(4) 0.0265(4) 0.0194(4) -0.0017(3) 0.0033(3) 0.0061(3) O3 0.0189(4) 0.0223(4) 0.0177(4) -0.0023(3) -0.0004(3) 0.0056(3) O4 0.0196(4) 0.0212(4) 0.0203(4) -0.0050(3) -0.0010(3) 0.0042(3) O5 0.0241(4) 0.0210(4) 0.0181(4) 0.0049(3) -0.0012(3) 0.0000(3) O6 0.0254(4) 0.0213(4) 0.0181(4) 0.0083(3) 0.0026(3) 0.0010(3) C1 0.0179(5) 0.0154(5) 0.0163(5) 0.0024(4) 0.0023(4) 0.0026(4) C2 0.0161(5) 0.0189(5) 0.0171(5) 0.0013(4) 0.0011(4) 0.0037(4) C3 0.0187(5) 0.0179(5) 0.0137(5) -0.0008(4) -0.0001(4) 0.0020(4) C4 0.0213(5) 0.0188(5) 0.0138(5) 0.0008(4) 0.0031(4) 0.0019(4) C5 0.0160(5) 0.0170(5) 0.0166(5) 0.0000(4) 0.0039(4) 0.0023(4) C6 0.0179(5) 0.0143(5) 0.0177(5) -0.0008(4) 0.0017(4) 0.0024(4) C7 0.0189(5) 0.0145(5) 0.0173(5) 0.0026(4) 0.0050(4) -0.0002(4) C8 0.0193(5) 0.0149(5) 0.0159(5) -0.0006(4) 0.0023(4) -0.0012(4) C9 0.0132(5) 0.0184(5) 0.0196(5) 0.0003(4) 0.0039(4) 0.0019(4) C10 0.0257(6) 0.0176(5) 0.0242(6) 0.0061(4) 0.0045(5) 0.0020(4) C11 0.0287(6) 0.0257(6) 0.0162(5) -0.0038(5) -0.0030(5) 0.0015(4) C12 0.0214(6) 0.0267(6) 0.0265(6) -0.0018(5) 0.0090(5) 0.0049(5) 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_type_symbol O1 0.63227(9) 0.19500(6) 1.04584(6) 0.0201(4) Uani O O2 0.38412(9) 0.14716(7) 0.95711(6) 0.0216(4) Uani O O3 0.61013(9) -0.01143(6) 0.88171(6) 0.0202(4) Uani O O4 0.35751(9) -0.04865(7) 0.79519(6) 0.0210(4) Uani O O5 0.92502(10) 0.12329(6) 0.98281(6) 0.0218(4) Uani O O6 0.93347(10) -0.00160(7) 0.85489(6) 0.0218(4) Uani O C1 0.54368(13) 0.25791(9) 0.86333(8) 0.0167(5) Uani C C2 0.43880(13) 0.20713(9) 0.76289(8) 0.0177(5) Uani C C3 0.50389(13) 0.09639(9) 0.72606(8) 0.0173(5) Uani C C4 0.68075(13) 0.11340(9) 0.71218(8) 0.0180(5) Uani C C5 0.80028(12) 0.17182(9) 0.80241(8) 0.0164(5) Uani C C6 0.72006(13) 0.27108(9) 0.84779(8) 0.0169(5) Uani C C7 0.52851(13) 0.19494(8) 0.96445(8) 0.0167(5) Uani C C8 0.49550(13) 0.00672(8) 0.80807(8) 0.0169(5) Uani C C9 0.88667(12) 0.09413(9) 0.88999(8) 0.0170(5) Uani C C10 0.47737(15) 0.37495(9) 0.88183(10) 0.0226(6) Uani C C11 0.39845(16) 0.06355(10) 0.61842(9) 0.0245(6) Uani C C12 0.94301(15) 0.21715(11) 0.75428(10) 0.0243(6) Uani C HO2 0.388(2) 0.1090(10) 1.0180(10) 0.047(5) Uiso H HO4 0.363(2) -0.1000(10) 0.8520(10) 0.048(5) Uiso H HO6 0.985(2) -0.041(2) 0.9120(10) 0.055(5) Uiso H H2a 0.328(2) 0.1980(10) 0.7730(10) 0.020(3) Uiso H H2b 0.4370(10) 0.2610(10) 0.7030(10) 0.023(3) Uiso H H4a 0.728(2) 0.0410(10) 0.6950(10) 0.027(3) Uiso H H4b 0.670(2) 0.1620(10) 0.6470(10) 0.024(3) Uiso H H6a 0.791(2) 0.2960(10) 0.9130(10) 0.022(3) Uiso H H6b 0.7180(10) 0.3310(10) 0.7980(10) 0.018(3) Uiso H H10a 0.367(2) 0.3680(10) 0.8950(10) 0.031(4) Uiso H H10b 0.547(2) 0.4110(10) 0.9440(10) 0.032(4) Uiso H H10c 0.477(2) 0.4220(10) 0.8180(10) 0.029(3) Uiso H H11a 0.432(2) -0.0080(10) 0.5910(10) 0.037(4) Uiso H H11b 0.282(2) 0.0570(10) 0.6220(10) 0.028(4) Uiso H H11c 0.410(2) 0.1210(10) 0.5620(10) 0.034(4) Uiso H H12a 1.024(2) 0.2580(10) 0.8100(10) 0.033(4) Uiso H H12b 0.994(2) 0.1560(10) 0.7230(10) 0.029(3) Uiso H H12c 0.900(2) 0.2700(10) 0.6990(10) 0.028(4) Uiso H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C7 . . 1.2190(10) yes O2 C7 . . 1.3270(10) yes O3 C8 . . 1.2260(10) yes O4 C8 . . 1.3170(10) yes O5 C9 . . 1.2220(10) yes O6 C9 . . 1.3230(10) yes C1 C2 . . 1.5350(10) yes C1 C6 . . 1.541(2) yes C1 C7 . . 1.5290(10) yes C1 C10 . . 1.5480(10) yes C2 C3 . . 1.548(2) yes C3 C4 . . 1.544(2) yes C3 C8 . . 1.5180(10) yes C3 C11 . . 1.5360(10) yes C4 C5 . . 1.5410(10) yes C5 C6 . . 1.5400(10) yes C5 C9 . . 1.5280(10) yes C5 C12 . . 1.552(2) yes O2 HO2 . . 0.902(16) yes O4 HO4 . . 0.946(17) yes O6 HO6 . . 0.901(18) yes C2 H2a . . 0.974(12) yes C2 H2b . . 1.004(13) yes C4 H4a . . 0.996(14) yes C4 H4b . . 1.015(13) yes C6 H6b . . 0.968(12) yes C6 H6a . . 0.973(13) yes C10 H10a . . 0.979(14) yes C10 H10c . . 0.990(14) yes C10 H10b . . 0.992(14) yes C11 H11a . . 0.987(15) yes C11 H11b . . 0.991(13) yes C11 H11c . . 1.017(14) yes C12 H12c . . 0.964(14) yes C12 H12b . . 0.972(14) yes C12 H12a . . 1.012(14) yes