#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011680.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_2011680 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 12 _journal_page_last 13 _publ_section_title ; Sodium \a-glucoheptonate dihydrate ; loop_ _publ_author_name 'Park, Young Ja' 'Lee, Bo Hyung' _chemical_name_common 'Sodium glucoheptonate dihydrate' _chemical_formula_moiety 'Na + , C7 H13 O8 - , 2H2 O' _chemical_formula_sum 'C7 H17 Na O10' _chemical_formula_iupac '[Na(C7 H13 O8)] , 2H2 O' _chemical_formula_weight 284.20 _chemical_melting_point 437 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 6.1810(10) _cell_length_b 9.2000(10) _cell_length_c 10.6910(10) _cell_angle_alpha 90.00 _cell_angle_beta 102.940(10) _cell_angle_gamma 90.00 _cell_volume 592.40(10) _cell_formula_units_Z 2 _cell_measurement_temperature 292(2) _exptl_crystal_density_diffrn 1.593 _diffrn_ambient_temperature 292(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 Na .50300(17) -.82914(14) .30397(11) .0284(3) Uani d . 1 . . Na C1 .8619(4) -.7430(3) .5456(2) .0193(5) Uani d . 1 . . C O11 .9570(3) -.6907(2) .65415(19) .0268(5) Uani d . 1 . . O O12 .7452(3) -.6739(2) .45629(19) .0250(4) Uani d . 1 . . O C2 .8989(4) -.9062(3) .5270(2) .0179(5) Uani d . 1 . . C O2 .8659(3) -.9316(2) .39176(18) .0219(4) Uani d . 1 . . O C3 .7325(4) -.9961(3) .5813(2) .0194(5) Uani d . 1 . . C O3 .5194(3) -.9323(2) .53688(19) .0255(5) Uani d . 1 . . O C4 .7964(4) -1.0098(3) .7290(2) .0194(5) Uani d . 1 . . C O4 .6066(4) -1.0484(3) .7767(2) .0260(4) Uani d . 1 . . O C5 .9674(4) -1.1298(3) .7684(2) .0196(5) Uani d . 1 . . C O5 .8656(3) -1.2633(2) .7196(2) .0249(4) Uani d . 1 . . O C6 1.0565(5) -1.1453(3) .9139(2) .0235(6) Uani d . 1 . . C O6 1.1765(4) -1.0152(3) .9563(2) .0325(5) Uani d . 1 . . O C7 1.2053(5) -1.2773(4) .9474(3) .0272(6) Uani d . 1 . . C O7 1.3955(3) -1.2710(3) .8923(2) .0331(5) Uani d . 1 . . O OW1 .3615(5) -1.0636(3) .2207(2) .0345(5) Uani d . 1 . . O OW2 1.3424(4) -.7989(3) .8050(3) .0412(6) Uani d . 1 . . O H2 1.046(5) -.936(4) .568(3) .016(7) Uiso d . 1 . . H H3 .739(5) -1.093(4) .547(3) .017(7) Uiso d . 1 . . H H4 .854(5) -.920(4) .763(3) .011(6) Uiso d . 1 . . H H5 1.092(5) -1.109(4) .729(3) .017(7) Uiso d . 1 . . H H6 .929(5) -1.159(4) .954(3) .017(7) Uiso d . 1 . . H H71 1.254(6) -1.290(5) 1.043(4) .037(10) Uiso d . 1 . . H H72 1.121(6) -1.357(5) .918(4) .037(11) Uiso d . 1 . . H H2O .922(8) -1.007(6) .385(4) .047(12) Uiso d . 1 . . H H3O .440(7) -.991(6) .536(4) .041(12) Uiso d . 1 . . H H4O .522(6) -.984(5) .771(4) .022(9) Uiso d . 1 . . H H5O .946(7) -1.303(5) .692(4) .032(11) Uiso d . 1 . . H H6O 1.232(7) -1.025(6) 1.032(5) .045(12) Uiso d . 1 . . H H7O 1.450(7) -1.187(5) .914(4) .031(9) Uiso d . 1 . . H H11W .268(10) -1.084(7) .257(6) .074(18) Uiso d . 1 . . H H12W .440(12) -1.135(9) .212(7) .09(2) Uiso d . 1 . . H H21W 1.221(7) -.768(5) .759(4) .038(10) Uiso d . 1 . . H H22W 1.312(8) -.840(6) .856(5) .047(14) 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 Na .0229(5) .0321(6) .0288(6) .0010(5) .0026(4) -.0036(5) C1 .0161(10) .0199(13) .0224(12) -.0018(10) .0056(9) .0017(10) O11 .0321(10) .0213(10) .0247(10) -.0029(8) .0016(8) -.0010(8) O12 .0282(9) .0160(9) .0290(10) .0034(8) .0025(8) .0007(8) C2 .0167(11) .0187(12) .0176(11) .0014(10) .0022(9) .0010(10) O2 .0296(10) .0162(9) .0209(9) .0036(8) .0078(7) .0013(7) C3 .0196(12) .0168(12) .0202(12) .0004(10) .0012(9) .0014(10) O3 .0174(9) .0250(10) .0323(10) -.0035(9) .0014(8) .0059(8) C4 .0201(11) .0189(13) .0196(12) -.0012(10) .0053(9) .0010(10) O4 .0226(9) .0291(11) .0288(10) .0034(9) .0110(8) .0060(9) C5 .0187(11) .0202(13) .0192(11) .0001(10) .0030(9) .0019(11) O5 .0232(9) .0207(10) .0305(10) .0013(8) .0056(8) -.0038(9) C6 .0249(12) .0266(14) .0185(11) -.0012(11) .0042(10) .0030(11) O6 .0426(12) .0279(11) .0219(11) -.0032(10) -.0036(9) -.0010(9) C7 .0287(14) .0282(15) .0235(13) .0011(13) .0030(11) .0070(12) O7 .0298(10) .0303(12) .0396(12) .0027(10) .0086(9) .0006(10) OW1 .0396(13) .0327(13) .0312(12) -.0002(11) .0082(10) .0009(10) OW2 .0292(12) .0514(16) .0403(13) .0014(12) .0024(10) .0120(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 Na O5 2_656 2.316(2) yes Na O7 2_756 2.382(3) yes Na O12 . 2.416(2) yes Na O2 . 2.420(2) yes Na OW1 . 2.421(3) yes Na O3 . 2.645(2) yes Na O4 2_656 2.759(3) ? Na C2 . 3.093(3) ? Na C1 . 3.107(3) ? C1 O12 . 1.235(3) yes C1 O11 . 1.272(3) yes C1 C2 . 1.538(4) yes C2 O2 . 1.434(3) yes C2 C3 . 1.532(3) yes C3 O3 . 1.423(3) yes C3 C4 . 1.545(4) yes C4 O4 . 1.425(3) yes C4 C5 . 1.521(4) yes O4 Na 2_646 2.759(3) ? C5 O5 . 1.425(3) yes C5 C6 . 1.537(3) yes O5 Na 2_646 2.316(2) ? C6 O6 . 1.428(4) yes C6 C7 . 1.517(4) yes C7 O7 . 1.429(4) yes O7 Na 2_746 2.382(3) ?