#------------------------------------------------------------------------------ #$Date: 2015-12-13 00:44:01 +0200 (Sun, 13 Dec 2015) $ #$Revision: 171462 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/55/2005583.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_2005583 loop_ _publ_author_name 'Popek, T.' 'Lis, T.' _publ_section_title ; Ammonium, Potassium and Lithium Salts of D, L-Glyceric Acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2716 _journal_page_last 2720 _journal_paper_doi 10.1107/S0108270196007044 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'Li1 +, C3 H5 O4 1-' _chemical_formula_sum 'C3 H5 Li O4' _chemical_formula_weight 112.01 _chemical_name_common 'lithium D,L-glycerate' _chemical_name_systematic 'lithium D,L-glycerate' _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' _audit_creation_method SHELXL _cell_angle_alpha 90. _cell_angle_beta 104.44(6) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 5.099(4) _cell_length_b 11.498(9) _cell_length_c 8.728(8) _cell_measurement_reflns_used 27 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 12 _cell_measurement_theta_min 8 _cell_volume 495.5(7) _computing_cell_refinement 'KM4 Software' _computing_data_collection 'KM4 Software (Kuma Diffraction, 1987)' _computing_data_reduction 'KM4 Software' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293.0(10) _diffrn_measurement_device 'Kuma KM4 automatic diffractometer' _diffrn_measurement_method 'profile data from omega/2theta scans' _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 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0264 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1627 _diffrn_reflns_theta_max 30.07 _diffrn_reflns_theta_min 2.99 _diffrn_standards_decay_% 0.4 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.137 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_meas 1.49 _exptl_crystal_density_method 'flotation in 1,2-dichloroethane/CCl~4~' _exptl_crystal_description 'irregular plate' _exptl_crystal_F_000 232 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.38 _refine_diff_density_min -0.19 _refine_ls_extinction_coef 0.018(8) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.048 _refine_ls_goodness_of_fit_obs 1.112 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 94 _refine_ls_number_reflns 1447 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_restrained_S_obs 1.112 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_obs 0.0324 _refine_ls_shift/esd_max 0.06 _refine_ls_shift/esd_mean 0.009 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0984 _refine_ls_wR_factor_obs 0.0907 _reflns_number_observed 1113 _reflns_number_total 1447 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bm1070.cif _[local]_cod_data_source_block III _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2005583 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_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 Li 0.0356(10) 0.0218(8) 0.0249(9) -0.0025(7) 0.0138(7) -0.0001(6) O1 0.0380(5) 0.0286(4) 0.0233(4) 0.0085(3) 0.0184(3) 0.0023(3) O2 0.0386(5) 0.0276(4) 0.0348(5) 0.0067(3) 0.0274(4) 0.0094(3) O3 0.0647(6) 0.0212(4) 0.0351(5) 0.0092(4) 0.0346(5) 0.0034(3) O4 0.0331(5) 0.0350(4) 0.0235(4) 0.0070(4) 0.0162(3) 0.0077(3) C1 0.0243(5) 0.0242(5) 0.0189(5) -0.0016(4) 0.0119(4) -0.0019(4) C2 0.0261(5) 0.0220(5) 0.0215(5) 0.0016(4) 0.0142(4) 0.0008(4) C3 0.0452(7) 0.0242(5) 0.0337(6) -0.0017(5) 0.0254(5) -0.0034(4) loop_ _atom_site_label _atom_site_occupancy _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_calc_flag _atom_site_type_symbol Li 1 0.4809(4) 0.39412(15) 0.2831(3) 0.0263(4) Uani d Li O1 1 0.49414(16) 0.32181(6) 0.48493(9) 0.0281(2) Uani d O O2 1 0.78828(17) 0.29620(7) 0.28452(10) 0.0304(3) Uani d O O3 1 0.9333(3) 0.05412(7) 0.23671(10) 0.0365(3) Uani d O O4 1 0.67372(16) 0.17038(7) 0.63242(9) 0.0289(2) Uani d O C1 1 0.65016(19) 0.23626(8) 0.51491(11) 0.0213(3) Uani d C C2 1 0.82532(19) 0.20773(8) 0.40082(11) 0.0217(3) Uani d C C3 1 0.7458(3) 0.09042(9) 0.32373(14) 0.0316(3) Uani d C H21 1 1.016(3) 0.2033(11) 0.4601(17) 0.024(4) Uiso d H H31 1 0.559(4) 0.0967(17) 0.258(3) 0.057(6) Uiso d H H32 1 0.743(4) 0.0295(13) 0.4029(20) 0.038(4) Uiso d H H20 1 0.922(5) 0.3005(16) 0.244(3) 0.054(5) Uiso d H H30 1 0.934(4) 0.1063(18) 0.168(3) 0.060(6) Uiso d H 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' Li Li -0.0003 0.0001 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 Li O4 2_655 4_565 118.39(10) no O3 Li O2 2_655 . 111.07(11) no O4 Li O2 4_565 . 107.54(11) no O3 Li O1 2_655 . 122.68(10) no O4 Li O1 4_565 . 107.10(11) no O2 Li O1 . . 84.22(9) no O3 Li C1 2_655 . 132.80(10) no O4 Li C1 4_565 . 107.88(10) no O2 Li C1 . . 59.60(7) no O1 Li C1 . . 25.12(4) no C1 O1 Li . . 113.85(9) no C2 O2 Li . . 112.79(9) no Li O2 H20 . . 134.6(13) no C3 O3 Li . 2_645 122.03(9) no Li O3 H30 2_645 . 125.1(13) no C1 O4 Li . 4_666 133.29(9) no O1 C1 Li . . 41.02(7) no O4 C1 Li . . 165.12(8) no C2 C1 Li . . 77.60(8) no O1 C1 O4 . . 124.83(9) yes O1 C1 C2 . . 118.45(9) yes O4 C1 C2 . . 116.72(10) yes C1 C2 O2 . . 108.51(9) yes C1 C2 C3 . . 110.15(8) yes O2 C2 C3 . . 110.3(2) yes C2 C3 O3 . . 110.89(10) yes C2 O2 H20 . . 111(2) ? C3 O3 H30 . . 107(2) ? O2 C2 H21 . . 110.6(8) no C3 C2 H21 . . 107.9(7) no C1 C2 H21 . . 109.3(8) no O3 C3 H31 . . 112.9(11) no C2 C3 H31 . . 107.9(11) no O3 C3 H32 . . 107.1(9) no C2 C3 H32 . . 111.7(9) no H31 C3 H32 . . 106.3(14) no 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 Li O3 2_655 1.909(2) yes Li O4 4_565 1.925(3) yes Li O2 . 1.927(2) yes Li O1 . 1.934(2) yes O3 Li 2_645 1.909(2) no O4 Li 4_666 1.925(3) no Li C1 . 2.695(3) no O1 C1 . 1.251(2) yes O4 C1 . 1.256(2) yes O2 C2 . 1.416(2) yes O3 C3 . 1.424(2) yes C1 C2 . 1.530(2) yes C2 C3 . 1.517(2) yes O2 H20 . 0.84(3) ? O3 H30 . 0.85(2) ? C2 H21 . 0.98(2) no C3 H31 . 0.98(2) no C3 H32 . 0.99(2) no 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_publ_flag O1 C1 C2 O2 5.3(2) yes O4 C1 C2 O2 -175.16(9) yes O1 C1 C2 C3 -115.6(2) yes O4 C1 C2 C3 63.9(2) yes O2 C2 C3 O3 69.4(2) yes C1 C2 C3 O3 -170.83(9) yes