#------------------------------------------------------------------------------ #$Date: 2014-07-12 05:32:21 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120110 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/50/4505088.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_4505088 loop_ _publ_author_name 'Bhogala, Balakrishna R.' 'Vishweshwar, Peddy' 'Nangia, Ashwini' _publ_contact_author ; Prof. Ashwini Nangia School of Chemistry Univerisity of Hyderabad Hyderabad 500 046 India ; _publ_section_title ; Equivalence of NH4+, NH2NH3+, and OHNH3+in Directing the Noncentrosymmetric Diamondoid Network of O−H···O-Hydrogen Bonds in Dihydrogen Cyclohexane Tricarboxylate ; _journal_issue 3 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1271 _journal_volume 5 _journal_year 2005 _chemical_formula_moiety '(C9 H11 O6-) Na+' _chemical_formula_sum 'C9 H11 Na O6' _chemical_formula_weight 238.17 _chemical_melting_point 595 _chemical_name_systematic ; Sodium Cyclohexane-3cis,5cis-dicarboxylic acid-1-carboxylate ; _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 96.835(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.2006(14) _cell_length_b 4.9116(8) _cell_length_c 21.385(3) _cell_measurement_reflns_used 712 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.15 _cell_measurement_theta_min 4.26 _cell_volume 959.5(3) _computing_cell_refinement 'Bruker SAINT+ (Bruker, 1999a)' _computing_data_collection 'Bruker SMART-NT (Bruker, 1998)' _computing_data_reduction 'Bruker XPREP (Bruker, 1999a)' _computing_molecular_graphics 'PLUTON (Spek, 1992)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0779 _diffrn_reflns_av_sigmaI/netI 0.0761 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 7977 _diffrn_reflns_theta_full 28.31 _diffrn_reflns_theta_max 28.31 _diffrn_reflns_theta_min 1.92 _exptl_absorpt_coefficient_mu 0.176 _exptl_absorpt_correction_T_max 0.9923 _exptl_absorpt_correction_T_min 0.9766 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'Bruker XPREP (Bruker, 1999)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.649 _exptl_crystal_description rectangula _exptl_crystal_F_000 496 _exptl_crystal_preparation Methanol/Water _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.281 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 153 _refine_ls_number_reflns 2371 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.936 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0421 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0846 _refine_ls_wR_factor_ref 0.0946 _reflns_number_gt 1543 _reflns_number_total 2371 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg0500270si20050125_084154.cif _[local]_cod_data_source_block 4 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 4505088 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Na1 Na -0.30788(8) -0.23266(16) 0.81142(3) 0.0160(2) Uani 1 1 d . O4 O 0.49331(16) 0.1735(3) 0.78095(7) 0.0193(3) Uani 1 1 d . O1 O 0.22495(17) 0.5042(3) 1.03911(7) 0.0227(4) Uani 1 1 d . C3 C 0.2388(2) 0.1391(4) 0.96901(9) 0.0118(4) Uani 1 1 d . H3 H 0.2483 -0.0597 0.9695 0.014 Uiso 1 1 calc R C6 C 0.19337(19) 0.2236(4) 0.83101(9) 0.0136(4) Uani 1 1 d . H6A H 0.1818 0.4191 0.8264 0.016 Uiso 1 1 calc R H6B H 0.1853 0.1443 0.7892 0.016 Uiso 1 1 calc R C4 C 0.36025(19) 0.2581(4) 0.93425(8) 0.0139(4) Uani 1 1 d . H4A H 0.3549 0.4553 0.9351 0.017 Uiso 1 1 calc R H4B H 0.4547 0.2042 0.9557 0.017 Uiso 1 1 calc R C5 C 0.34692(19) 0.1607(4) 0.86595(9) 0.0123(4) Uani 1 1 d . H5 H 0.3654 -0.0357 0.8649 0.015 Uiso 1 1 calc R C1 C 0.0708(2) 0.1110(4) 0.86636(8) 0.0116(4) Uani 1 1 d . H1A H 0.0779 -0.0881 0.8672 0.014 Uiso 1 1 calc R C2 C 0.08786(19) 0.2145(4) 0.93365(8) 0.0136(4) Uani 1 1 d . H2A H 0.0114 0.1371 0.9557 0.016 Uiso 1 1 calc R H2B H 0.0765 0.4109 0.9335 0.016 Uiso 1 1 calc R C8 C 0.24700(19) 0.2385(4) 1.03601(9) 0.0129(4) Uani 1 1 d . C7 C 0.45491(19) 0.3089(4) 0.83037(9) 0.0135(4) Uani 1 1 d . O6 O -0.14163(14) 0.3985(3) 0.84531(6) 0.0171(3) Uani 1 1 d . O5 O -0.12297(13) 0.0422(3) 0.78295(6) 0.0125(3) Uani 1 1 d . O3 O 0.49707(15) 0.5372(3) 0.84354(7) 0.0213(3) Uani 1 1 d . C9 C -0.0758(2) 0.1902(4) 0.82977(9) 0.0118(4) Uani 1 1 d . O2 O 0.26862(15) 0.0944(3) 1.08206(6) 0.0205(3) Uani 1 1 d . H4C H 0.537(3) 0.294(5) 0.7584(12) 0.037(7) Uiso 1 1 d . H1C H 0.215(3) 0.551(6) 1.0769(14) 0.055(9) Uiso 1 1 d . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1 0.0163(4) 0.0197(4) 0.0120(4) -0.0015(3) 0.0021(3) -0.0052(3) O4 0.0241(8) 0.0199(8) 0.0157(7) -0.0021(6) 0.0101(6) -0.0042(6) O1 0.0397(9) 0.0163(8) 0.0120(8) -0.0025(6) 0.0018(7) 0.0079(7) C3 0.0134(9) 0.0125(10) 0.0095(9) 0.0004(8) 0.0012(7) 0.0004(8) C6 0.0127(9) 0.0170(10) 0.0112(9) 0.0005(8) 0.0021(7) -0.0017(8) C4 0.0110(9) 0.0193(11) 0.0112(9) -0.0002(8) 0.0012(7) 0.0019(8) C5 0.0124(9) 0.0124(10) 0.0121(10) -0.0011(8) 0.0021(7) 0.0008(7) C1 0.0120(9) 0.0116(10) 0.0108(10) -0.0003(8) -0.0005(7) -0.0013(7) C2 0.0122(9) 0.0181(11) 0.0109(9) 0.0020(8) 0.0028(7) -0.0003(8) C8 0.0084(9) 0.0151(10) 0.0153(10) -0.0008(9) 0.0012(7) -0.0029(8) C7 0.0085(9) 0.0185(11) 0.0131(10) 0.0006(8) -0.0005(7) 0.0013(8) O6 0.0178(7) 0.0170(8) 0.0161(8) -0.0017(6) 0.0001(6) 0.0049(6) O5 0.0120(7) 0.0173(8) 0.0081(7) -0.0015(6) 0.0003(5) -0.0014(6) O3 0.0230(8) 0.0181(8) 0.0248(8) -0.0050(7) 0.0106(6) -0.0079(6) C9 0.0107(9) 0.0167(10) 0.0084(9) 0.0027(8) 0.0030(7) -0.0020(8) O2 0.0310(9) 0.0196(8) 0.0103(7) 0.0008(6) -0.0003(6) -0.0026(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O3 Na1 O5 173.68(6) 1_445 . O3 Na1 O5 83.25(5) 1_445 2_446 O5 Na1 O5 100.57(4) . 2_446 O3 Na1 O2 83.59(5) 1_445 3_557 O5 Na1 O2 93.05(5) . 3_557 O5 Na1 O2 165.69(6) 2_446 3_557 O3 Na1 O6 91.75(6) 1_445 1_545 O5 Na1 O6 93.28(5) . 1_545 O5 Na1 O6 90.10(5) 2_446 1_545 O2 Na1 O6 84.72(5) 3_557 1_545 O3 Na1 O4 84.60(5) 1_445 1_455 O5 Na1 O4 90.21(5) . 1_455 O5 Na1 O4 91.95(5) 2_446 1_455 O2 Na1 O4 92.36(5) 3_557 1_455 O6 Na1 O4 175.57(5) 1_545 1_455 O3 Na1 C9 151.68(6) 1_445 . O5 Na1 C9 23.92(5) . . O5 Na1 C9 124.46(5) 2_446 . O2 Na1 C9 69.31(5) 3_557 . O6 Na1 C9 93.73(6) 1_545 . O4 Na1 C9 88.35(5) 1_455 . O3 Na1 C9 92.28(6) 1_445 2_446 O5 Na1 C9 89.68(5) . 2_446 O5 Na1 C9 21.52(5) 2_446 2_446 O2 Na1 C9 165.49(6) 3_557 2_446 O6 Na1 C9 109.36(5) 1_545 2_446 O4 Na1 C9 73.36(5) 1_455 2_446 C9 Na1 C9 111.89(5) . 2_446 O3 Na1 Na1 100.39(4) 1_445 2_446 O5 Na1 Na1 85.44(4) . 2_446 O5 Na1 Na1 33.93(3) 2_446 2_446 O2 Na1 Na1 145.14(5) 3_557 2_446 O6 Na1 Na1 60.67(3) 1_545 2_446 O4 Na1 Na1 122.43(4) 1_455 2_446 C9 Na1 Na1 106.51(5) . 2_446 C9 Na1 Na1 49.29(4) 2_446 2_446 O3 Na1 Na1 144.18(6) 1_445 2_456 O5 Na1 Na1 34.15(3) . 2_456 O5 Na1 Na1 77.27(4) 2_446 2_456 O2 Na1 Na1 116.92(4) 3_557 2_456 O6 Na1 Na1 117.77(5) 1_545 2_456 O4 Na1 Na1 66.55(3) 1_455 2_456 C9 Na1 Na1 52.37(4) . 2_456 C9 Na1 Na1 60.26(4) 2_446 2_456 Na1 Na1 Na1 79.56(3) 2_446 2_456 C7 O4 Na1 114.11(12) . 1_655 C7 O4 H4C 106.2(17) . . Na1 O4 H4C 106.4(16) 1_655 . C8 O1 H1C 110(2) . . C8 C3 C4 112.43(16) . . C8 C3 C2 109.12(14) . . C4 C3 C2 109.67(15) . . C8 C3 H3 108.5 . . C4 C3 H3 108.5 . . C2 C3 H3 108.5 . . C1 C6 C5 111.86(15) . . C1 C6 H6A 109.2 . . C5 C6 H6A 109.2 . . C1 C6 H6B 109.2 . . C5 C6 H6B 109.2 . . H6A C6 H6B 107.9 . . C5 C4 C3 111.38(16) . . C5 C4 H4A 109.4 . . C3 C4 H4A 109.4 . . C5 C4 H4B 109.4 . . C3 C4 H4B 109.4 . . H4A C4 H4B 108.0 . . C7 C5 C4 110.37(16) . . C7 C5 C6 106.15(15) . . C4 C5 C6 111.31(15) . . C7 C5 H5 109.7 . . C4 C5 H5 109.7 . . C6 C5 H5 109.7 . . C2 C1 C9 112.72(15) . . C2 C1 C6 110.33(15) . . C9 C1 C6 108.18(15) . . C2 C1 H1A 108.5 . . C9 C1 H1A 108.5 . . C6 C1 H1A 108.5 . . C1 C2 C3 111.68(15) . . C1 C2 H2A 109.3 . . C3 C2 H2A 109.3 . . C1 C2 H2B 109.3 . . C3 C2 H2B 109.3 . . H2A C2 H2B 107.9 . . O2 C8 O1 123.20(18) . . O2 C8 C3 124.67(18) . . O1 C8 C3 112.11(17) . . O3 C7 O4 122.67(17) . . O3 C7 C5 122.86(17) . . O4 C7 C5 114.36(17) . . C9 O6 Na1 146.89(12) . 1_565 C9 O5 Na1 108.64(11) . . C9 O5 Na1 116.39(12) . 2_456 Na1 O5 Na1 111.91(5) . 2_456 C7 O3 Na1 128.91(12) . 1_665 O6 C9 O5 123.05(17) . . O6 C9 C1 119.81(17) . . O5 C9 C1 117.10(16) . . O6 C9 Na1 104.09(12) . . O5 C9 Na1 47.44(9) . . C1 C9 Na1 117.81(12) . . O6 C9 Na1 92.11(11) . 2_456 O5 C9 Na1 42.09(9) . 2_456 C1 C9 Na1 135.29(11) . 2_456 Na1 C9 Na1 78.34(5) . 2_456 C8 O2 Na1 127.43(13) . 3_557 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Na1 O3 2.2942(15) 1_445 Na1 O5 2.3095(15) . Na1 O5 2.3227(15) 2_446 Na1 O2 2.3633(15) 3_557 Na1 O6 2.4255(16) 1_545 Na1 O4 2.7325(17) 1_455 Na1 C9 2.971(2) . Na1 C9 3.104(2) 2_446 Na1 Na1 3.8382(11) 2_446 Na1 Na1 3.8382(11) 2_456 O4 C7 1.331(2) . O4 Na1 2.7325(17) 1_655 O4 H4C 0.89(3) . O1 C8 1.323(2) . O1 H1C 0.86(3) . C3 C8 1.507(3) . C3 C4 1.530(3) . C3 C2 1.545(3) . C3 H3 0.9800 . C6 C1 1.534(2) . C6 C5 1.549(3) . C6 H6A 0.9700 . C6 H6B 0.9700 . C4 C5 1.528(3) . C4 H4A 0.9700 . C4 H4B 0.9700 . C5 C7 1.509(3) . C5 H5 0.9800 . C1 C2 1.517(3) . C1 C9 1.527(3) . C1 H1A 0.9800 . C2 H2A 0.9700 . C2 H2B 0.9700 . C8 O2 1.210(2) . C7 O3 1.209(2) . O6 C9 1.253(2) . O6 Na1 2.4255(16) 1_565 O5 C9 1.271(2) . O5 Na1 2.3226(15) 2_456 O3 Na1 2.2942(15) 1_665 C9 Na1 3.104(2) 2_456 O2 Na1 2.3633(15) 3_557 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 C8 C3 C4 C5 -178.37(16) . . C2 C3 C4 C5 -56.8(2) . . C3 C4 C5 C7 172.51(16) . . C3 C4 C5 C6 54.9(2) . . C1 C6 C5 C7 -173.71(16) . . C1 C6 C5 C4 -53.6(2) . . C5 C6 C1 C2 54.5(2) . . C5 C6 C1 C9 178.20(15) . . C9 C1 C2 C3 -178.29(15) . . C6 C1 C2 C3 -57.2(2) . . C8 C3 C2 C1 -178.00(16) . . C4 C3 C2 C1 58.4(2) . . C4 C3 C8 O2 -116.8(2) . . C2 C3 C8 O2 121.3(2) . . C4 C3 C8 O1 64.3(2) . . C2 C3 C8 O1 -57.6(2) . . Na1 O4 C7 O3 106.18(19) 1_655 . Na1 O4 C7 C5 -77.59(17) 1_655 . C4 C5 C7 O3 -28.9(3) . . C6 C5 C7 O3 91.8(2) . . C4 C5 C7 O4 154.83(16) . . C6 C5 C7 O4 -84.43(19) . . O3 Na1 O5 C9 50.8(6) 1_445 . O5 Na1 O5 C9 177.48(11) 2_446 . O2 Na1 O5 C9 -6.92(13) 3_557 . O6 Na1 O5 C9 -91.80(12) 1_545 . O4 Na1 O5 C9 85.46(12) 1_455 . C9 Na1 O5 C9 158.82(13) 2_446 . Na1 Na1 O5 C9 -152.01(12) 2_446 . Na1 Na1 O5 C9 129.89(15) 2_456 . O3 Na1 O5 Na1 -79.1(6) 1_445 2_456 O5 Na1 O5 Na1 47.60(8) 2_446 2_456 O2 Na1 O5 Na1 -136.80(6) 3_557 2_456 O6 Na1 O5 Na1 138.31(6) 1_545 2_456 O4 Na1 O5 Na1 -44.43(6) 1_455 2_456 C9 Na1 O5 Na1 -129.89(15) . 2_456 C9 Na1 O5 Na1 28.94(7) 2_446 2_456 Na1 Na1 O5 Na1 78.10(6) 2_446 2_456 O4 C7 O3 Na1 -18.3(3) . 1_665 C5 C7 O3 Na1 165.76(13) . 1_665 Na1 O6 C9 O5 -26.7(3) 1_565 . Na1 O6 C9 C1 150.92(17) 1_565 . Na1 O6 C9 Na1 -74.8(2) 1_565 . Na1 O6 C9 Na1 3.7(2) 1_565 2_456 Na1 O5 C9 O6 -78.28(19) . . Na1 O5 C9 O6 49.1(2) 2_456 . Na1 O5 C9 C1 103.99(15) . . Na1 O5 C9 C1 -128.64(13) 2_456 . Na1 O5 C9 Na1 127.37(12) 2_456 . Na1 O5 C9 Na1 -127.37(12) . 2_456 C2 C1 C9 O6 26.2(2) . . C6 C1 C9 O6 -96.11(19) . . C2 C1 C9 O5 -156.03(16) . . C6 C1 C9 O5 81.7(2) . . C2 C1 C9 Na1 -102.12(16) . . C6 C1 C9 Na1 135.61(13) . . C2 C1 C9 Na1 155.88(14) . 2_456 C6 C1 C9 Na1 33.6(2) . 2_456 O3 Na1 C9 O6 -47.4(2) 1_445 . O5 Na1 C9 O6 122.20(19) . . O5 Na1 C9 O6 119.20(12) 2_446 . O2 Na1 C9 O6 -65.18(12) 3_557 . O6 Na1 C9 O6 -148.11(13) 1_545 . O4 Na1 C9 O6 27.97(12) 1_455 . C9 Na1 C9 O6 99.29(12) 2_446 . Na1 Na1 C9 O6 151.41(11) 2_446 . Na1 Na1 C9 O6 89.25(12) 2_456 . O3 Na1 C9 O5 -169.64(14) 1_445 . O5 Na1 C9 O5 -3.00(14) 2_446 . O2 Na1 C9 O5 172.61(13) 3_557 . O6 Na1 C9 O5 89.68(12) 1_545 . O4 Na1 C9 O5 -94.24(12) 1_455 . C9 Na1 C9 O5 -22.91(13) 2_446 . Na1 Na1 C9 O5 29.20(12) 2_446 . Na1 Na1 C9 O5 -32.95(10) 2_456 . O3 Na1 C9 C1 87.95(18) 1_445 . O5 Na1 C9 C1 -102.41(18) . . O5 Na1 C9 C1 -105.41(13) 2_446 . O2 Na1 C9 C1 70.20(12) 3_557 . O6 Na1 C9 C1 -12.73(13) 1_545 . O4 Na1 C9 C1 163.36(12) 1_455 . C9 Na1 C9 C1 -125.32(12) 2_446 . Na1 Na1 C9 C1 -73.20(12) 2_446 . Na1 Na1 C9 C1 -135.36(14) 2_456 . O3 Na1 C9 Na1 -136.69(12) 1_445 2_456 O5 Na1 C9 Na1 32.95(10) . 2_456 O5 Na1 C9 Na1 29.95(7) 2_446 2_456 O2 Na1 C9 Na1 -154.44(6) 3_557 2_456 O6 Na1 C9 Na1 122.63(5) 1_545 2_456 O4 Na1 C9 Na1 -61.28(4) 1_455 2_456 C9 Na1 C9 Na1 10.04(6) 2_446 2_456 Na1 Na1 C9 Na1 62.16(4) 2_446 2_456 O1 C8 O2 Na1 -8.2(3) . 3_557 C3 C8 O2 Na1 173.08(12) . 3_557 _journal_paper_doi 10.1021/cg0500270