#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/27/2012731.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_2012731 loop_ _publ_author_name 'Luner, Paul E.' 'Patel, Aditya D.' 'Swenson, Dale C.' _publ_section_title ; (+-)-Tartaric acid ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o333 _journal_page_last o335 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'C4 H6 O6' _chemical_formula_moiety 'C4 H6 O6' _chemical_formula_sum 'C4 H6 O6' _chemical_formula_weight 150.09 _chemical_melting_point 479 _chemical_name_common ' (+-)-tartaric acid ' _chemical_name_systematic ; (2R/S,3R/S)-dihydroxy-1,4-butanedioic acid ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 91.520(10) _cell_angle_beta 103.520(10) _cell_angle_gamma 74.780(10) _cell_formula_units_Z 2 _cell_length_a 6.5800(10) _cell_length_b 9.1860(10) _cell_length_c 4.8966(7) _cell_measurement_reflns_used 50 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.4 _cell_measurement_theta_min 13.9 _cell_volume 277.48(7) _computing_cell_refinement 'CAD-4 Operations Manual' _computing_data_collection 'CAD-4 Operations Manual (Enraf-Nonius, 1977)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \q-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0154 _diffrn_reflns_av_sigmaI/netI 0.0189 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 3193 _diffrn_reflns_theta_full 29.89 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% <2 _diffrn_standards_interval_time 120 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.176 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.796 _exptl_crystal_density_meas 1.786 _exptl_crystal_density_method 'He Pycnometry' _exptl_crystal_description prism _exptl_crystal_F_000 156 _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.460 _refine_diff_density_min -0.187 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_reflns 1598 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0394 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0695P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0953 _refine_ls_wR_factor_ref 0.1012 _reflns_number_gt 1363 _reflns_number_total 1598 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bk1636.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_original_cell_volume 277.50(7) _cod_database_code 2012731 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 C1 0.89078(16) 0.39473(10) 0.1805(2) 0.0213(2) Uani d . 1 . . C O1 0.74120(13) 0.48288(10) 0.29074(19) 0.0331(2) Uani d . 1 . . O H1 0.804(4) 0.529(3) 0.434(5) 0.082(7) Uiso d . 1 . . H O2 1.08426(12) 0.38222(9) 0.25797(16) 0.0276(2) Uani d . 1 . . O C2 0.79394(15) 0.30530(11) -0.05750(19) 0.0202(2) Uani d . 1 . . C H2 0.687(2) 0.3739(15) -0.186(3) 0.024(3) Uiso d . 1 . . H O5 0.94702(12) 0.22956(9) -0.20703(15) 0.02443(18) Uani d . 1 . . O H5 1.050(3) 0.163(2) -0.091(4) 0.053(5) Uiso d . 1 . . H C3 0.69085(16) 0.19626(11) 0.06351(19) 0.0205(2) Uani d . 1 . . C H3 0.573(2) 0.2528(16) 0.129(3) 0.024(3) Uiso d . 1 . . H O6 0.84217(14) 0.09436(9) 0.26827(16) 0.0283(2) Uani d . 1 . . O H6 0.872(3) 0.140(2) 0.429(4) 0.056(5) Uiso d . 1 . . H C4 0.60465(15) 0.10406(11) -0.17674(19) 0.0202(2) Uani d . 1 . . C O3 0.67218(12) -0.03252(8) -0.18357(15) 0.02461(19) Uani d . 1 . . O O4 0.45352(14) 0.18895(9) -0.37348(17) 0.0316(2) Uani d . 1 . . O H4 0.409(3) 0.132(2) -0.510(4) 0.061(6) 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 C1 0.0248(5) 0.0174(4) 0.0193(4) -0.0066(3) -0.0005(3) -0.0034(3) O1 0.0270(4) 0.0324(4) 0.0369(5) -0.0080(3) 0.0036(3) -0.0202(3) O2 0.0249(4) 0.0289(4) 0.0261(4) -0.0086(3) -0.0005(3) -0.0087(3) C2 0.0222(4) 0.0187(4) 0.0172(4) -0.0060(3) -0.0004(3) -0.0043(3) O5 0.0267(4) 0.0262(4) 0.0181(3) -0.0054(3) 0.0032(3) -0.0049(3) C3 0.0231(4) 0.0196(4) 0.0171(4) -0.0066(3) 0.0008(3) -0.0052(3) O6 0.0377(4) 0.0242(4) 0.0170(3) -0.0070(3) -0.0036(3) -0.0020(3) C4 0.0200(4) 0.0222(4) 0.0185(4) -0.0081(3) 0.0024(3) -0.0052(3) O3 0.0275(4) 0.0206(3) 0.0226(4) -0.0066(3) 0.0001(3) -0.0061(3) O4 0.0339(4) 0.0234(4) 0.0268(4) -0.0046(3) -0.0099(3) -0.0065(3) 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 C1 O1 . 1.3120(10) yes C1 O2 . 1.2160(10) yes C1 C2 . 1.5220(10) yes O1 H1 . 0.88(2) ? C2 C3 . 1.5460(10) yes C2 H2 . 0.930(10) ? C2 O5 . 1.4090(10) yes O5 H5 . 0.88(2) ? C3 C4 . 1.5200(10) yes C3 H3 . 0.930(10) ? C3 O6 . 1.4020(10) yes O6 H6 . 0.88(2) ? C4 O3 . 1.2190(10) yes C4 O4 . 1.3080(10) yes O4 H4 . 0.88(2) ? 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O2 C1 O1 125.30(10) yes O2 C1 C2 122.90(10) yes O1 C1 C2 111.80(10) yes C1 O1 H1 109.(2) ? O5 C2 C1 112.20(10) yes O5 C2 C3 112.30(10) yes C1 C2 C3 108.90(10) yes O5 C2 H2 106.0(10) ? C1 C2 H2 108.0(10) ? C3 C2 H2 110.0(10) ? C2 O5 H5 108.0(10) ? O6 C3 C4 107.30(10) yes O6 C3 C2 112.30(10) yes C4 C3 C2 107.60(10) yes O6 C3 H3 113.0(10) ? C4 C3 H3 108.0(10) ? C2 C3 H3 109.0(10) ? C3 O6 H6 111.0(10) ? O3 C4 O4 124.80(10) yes O3 C4 C3 123.30(10) yes O4 C4 C3 112.00(10) yes C4 O4 H4 110.0(10) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O4 H4 O3 2_654 0.88(2) 1.78(2) 2.6600(10) 173(2) yes O1 H1 O2 2_766 0.88(2) 1.80(2) 2.6750(10) 175(2) yes O6 H6 O5 1_556 0.88(2) 1.96(2) 2.8410(10) 177(2) yes O5 H5 O3 2_755 0.88(2) 2.09(2) 2.9620(10) 170(2) yes O5 H5 O6 2_755 0.88(2) 2.48(2) 2.9750(10) 116.0(10) yes 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 O2 C1 C2 O5 -10.80(10) O1 C1 C2 O5 170.30(10) O2 C1 C2 C3 114.20(10) O1 C1 C2 C3 -64.80(10) O5 C2 C3 O6 65.20(10) C1 C2 C3 O6 -59.70(10) O5 C2 C3 C4 -52.70(10) C1 C2 C3 C4 -177.60(10) O6 C3 C4 O3 -4.10(10) C2 C3 C4 O3 117.00(10) O6 C3 C4 O4 176.80(10) C2 C3 C4 O4 -62.10(10)