#------------------------------------------------------------------------------ #$Date: 2020-03-03 10:20:07 +0000 (Tue, 03 Mar 2020) $ #$Revision: 248647 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005194.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2005194 loop_ _publ_author_name 'Matsumoto, S.' 'Kashino, S.' _publ_section_title ; Sodium Hydrogen L-Tartrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1948 _journal_page_last 1950 _journal_paper_doi 10.1107/S0108270196005288 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'Na 1+, C4 H5 O6 1-' _chemical_formula_moiety 'C4 H5 O6 Na' _chemical_formula_sum 'C4 H5 Na O6' _chemical_formula_weight 172.07 _chemical_name_systematic ; sodium hydrogen L-tartrate ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 101.46(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.251(4) _cell_length_b 7.782(4) _cell_length_c 7.592(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 11.5 _cell_measurement_theta_min 9.5 _cell_volume 304.0(3) _computing_cell_refinement 'MSC/AFC Data Collection and Refinement Software' _computing_data_collection 'MSC/AFC Data Collection and Refinement Software (Rigaku Corporation, 1990)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'MITHRIL (Gilmore, 1984)' _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source rortating_anode _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.007 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 820 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 3.0 _diffrn_standards_decay_% .59 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.237 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_type 'empirical via \y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.88 _exptl_crystal_density_method none _exptl_crystal_description prismatic _exptl_crystal_F_000 176.0 _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.26 _refine_diff_density_min -0.18 _refine_ls_abs_structure_details ; the absolute configuration was assigned to agree with the known chirality at C2 and C3 arising from the L-tartaric acid precursor ; _refine_ls_extinction_coef 'g = 1.65 x 10^-4^' _refine_ls_extinction_method 'I~corr~ = I~o~(1 + gI~c~)' _refine_ls_goodness_of_fit_obs 2.18 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 120 _refine_ls_number_reflns 721 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.51 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.033 _reflns_number_observed 721 _reflns_number_total 745 _reflns_observed_criterion I>3\s(I) _cod_data_source_file ab1342.cif _cod_data_source_block str1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 304.1(4) _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2005194 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-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 _atom_site_aniso_type_symbol Na 0.0191(4) 0.0283(5) 0.0251(4) -0.0009(3) 0.0071(3) -0.0012(4) Na O1 0.0205(7) 0.0460(10) 0.0157(6) -0.0029(8) 0.0042(6) -0.0063(8) O O2 0.0231(7) 0.0530(10) 0.0237(7) -0.0092(8) 0.0093(6) -0.0034(8) O O3 0.0250(10) 0.0230(10) 0.0220(10) -0.0038(7) 0.0024(7) -0.0053(6) O O4 0.0260(10) 0.0230(10) 0.0241(8) 0.0039(7) 0.0086(7) -0.0023(7) O O5 0.0209(7) 0.0520(10) 0.0138(7) 0.0023(8) 0.0038(5) -0.0043(8) O O6 0.0186(6) 0.0400(10) 0.0218(7) 0.0054(7) 0.0066(5) 0.0014(8) O C1 0.0212(9) 0.0220(10) 0.0142(8) -0.0003(7) 0.0042(7) 0.0030(7) C C2 0.0180(10) 0.0220(10) 0.0160(10) 0.0002(9) 0.0033(7) -0.0018(8) C C3 0.0175(9) 0.0210(10) 0.0160(10) -0.0024(8) 0.0047(7) -0.0029(8) C C4 0.0191(9) 0.0210(10) 0.0150(8) -0.0023(8) 0.0060(7) -0.0002(7) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol _atom_site_disorder_assembly _atom_site_disorder_group Na .1407(2) .4212 .7297(1) 1.88(3) Uij 1 Na . . O1 .5709(3) .3953(3) .8863(2) 2.15(6) Uij 1 O . . O2 .9773(3) .4782(3) .9961(2) 2.56(7) Uij 1 O . . O3 .8414(4) .6065(3) 1.2971(2) 1.90(7) Uij 1 O . . O4 .8440(3) .2211(3) 1.2988(2) 1.87(7) Uij 1 O . . O5 .7160(3) .3503(3) 1.5988(2) 2.27(6) Uij 1 O . . O6 .3123(3) .4087(3) 1.4573(2) 2.09(6) Uij 1 O . . C1 .7546(4) .4566(3) 1.0118(2) 1.51(7) Uij 1 C . . C2 .6628(4) .4976(4) 1.1857(3) 1.47(7) Uij 1 C . . C3 .6213(4) .3275(4) 1.2797(3) 1.43(7) Uij 1 C . . C4 .5404(4) .3654(3) 1.4588(3) 1.43(7) Uij 1 C . . H1 .623(8) .365(7) .784(7) 2.2 Biso 0.58(2) H A 1 H2 .505(6) .552(4) 1.158(4) 1.8(5) Biso 1 H . . H3 .482(5) .270(4) 1.204(3) 1.3(5) Biso 1 H . . H4 .983(9) .585(6) 1.305(6) 5(1) Biso 1 H . . H5 .967(8) .268(6) 1.366(5) 5(1) Biso 1 H . . H6 .69(1) .34(1) 1.69(1) 2.2 Biso 0.42(2) H A 2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .002 .002 International_Tables_Vol_IV_Table_2.3.1 H 0 0 International_Tables_Vol_IV_Table_2.3.1 O .008 .006 International_Tables_Vol_IV_Table_2.3.1 Na .030 .025 International_Tables_Vol_IV_Table_2.3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 -2 -1 0 -1 -1 -1 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Na O2 . 1_455 93.36(9) ? O1 Na O3 . 2_647 84.69(7) ? O1 Na O4 . 2_657 94.88(7) ? O1 Na O5 . 1_454 160.82(9) ? O1 Na O6 . 1_554 86.84(8) ? O2 Na O3 1_455 2_647 106.31(8) ? O2 Na O4 1_455 2_657 85.30(8) ? O2 Na O5 1_455 1_454 86.03(9) ? O2 Na O6 1_455 1_554 171.60(10) ? O3 Na O4 2_647 2_657 168.38(7) ? O3 Na O5 2_647 1_454 77.12(8) ? O3 Na O6 2_647 1_554 82.08(7) ? O4 Na O5 2_657 1_454 104.16(8) ? O4 Na O6 2_657 1_554 86.31(7) ? O5 Na O6 1_454 1_554 96.53(8) ? O1 C1 O2 . . 124.6(2) yes O1 C1 C2 . . 113.2(2) yes O2 C1 C2 . . 122.2(2) yes O3 C2 C1 . . 110.9(2) yes O3 C2 C3 . . 112.1(2) yes C1 C2 C3 . . 108.6(2) yes O4 C3 C2 . . 111.1(2) yes O4 C3 C4 . . 113.0(2) yes C2 C3 C4 . . 109.6(2) yes O5 C4 O6 . . 125.0(2) yes O5 C4 C3 . . 116.3(2) yes O6 C4 C3 . . 118.7(2) yes C1 O1 H1 . . 115(3) ? C2 O3 H4 . . 116(3) ? C3 O4 H5 . . 110(3) ? C4 O5 H6 . . 125(5) ? O3 C2 H2 . . 109(2) ? C1 C2 H2 . . 109(2) ? C3 C2 H2 . . 107(2) ? O4 C3 H3 . . 108(2) ? C2 C3 H3 . . 107(2) ? C4 C3 H3 . . 108.0(10) ? O1 H1 O5 . 1_554 169(6) ? O3 H4 O6 . 1_655 142(4) ? O4 H5 O6 . 1_655 161(3) ? O5 H6 O1 . 1_556 157(9) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.304(3) yes O2 C1 1.210(3) yes O3 C2 1.414(3) yes O4 C3 1.417(3) yes O5 C4 1.266(3) yes O6 C4 1.242(3) yes C1 C2 1.526(3) yes C2 C3 1.540(3) yes C3 C4 1.532(3) yes O1 H1 0.90(6) ? O3 H4 0.75(4) ? O4 H5 0.82(4) ? O5 H6 0.71(8) ? C2 H2 0.92(3) ? C3 H3 0.95(3) ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Na O1 2.343(3) . Na O2 2.390(2) 1_455 Na O3 2.461(2) 2_647 Na O4 2.347(2) 2_657 Na O5 2.320(3) 1_454 Na O6 2.417(2) 1_554 O1 O5 2.476(3) 1_554 O2 O4 3.209(3) 2_757 O2 O6 3.633(4) 1_655 O2 O3 3.882(3) 2_747 O2 O2 3.898(2) 2_757 O3 O6 2.961(3) 1_655 O3 O5 2.982(3) 2_758 O3 O6 3.203(3) 2_658 O3 O4 3.305(3) 2_758 O3 O5 3.703(3) 2_658 O4 O6 2.907(3) 1_655 O4 O6 3.258(3) 2_648 O4 O5 3.682(3) 2_748 O5 O6 3.462(4) 2_648 O5 O6 3.536(3) 1_655 H1 O5 1.59(6) 1_554 H4 O6 2.33(5) 1_655 H5 O6 2.11(4) 1_655 H6 O1 1.81(8) 1_556 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 O1 C1 C2 O3 -163.3(2) O1 C1 C2 C3 73.0(2) O2 C1 C2 O3 17.5(3) O2 C1 C2 C3 -106.2(2) O3 C2 C3 O4 -71.0(2) O3 C2 C3 C4 54.6(2) O4 C3 C2 C1 52.0(2) O4 C3 C4 O5 22.7(3) O4 C3 C4 O6 -157.7(2) O5 C4 C3 C2 -101.8(2) O6 C4 C3 C2 77.8(2) C1 C2 C3 C4 177.5(2)