#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003516.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_2003516 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1053 _journal_page_last 1056 _publ_section_title ; Monosodium L-Glutamate Pentahydrate ; _chemical_formula_sum 'C5 H18 N Na O9' _chemical_formula_structural '(C5 H8 N O4) Na (H2 O)5' _chemical_formula_weight 259.19 loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.116(2) _cell_length_b 16.656(4) _cell_length_c 6.007(3) _cell_angle_alpha 99.29(3) _cell_angle_beta 100.94(3) _cell_angle_gamma 99.05(2) _cell_volume 581.7(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 25.4 _cell_measurement_theta_max 35.2 _exptl_absorpt_coefficient_mu 15.1 _cell_measurement_temperature 243 _exptl_crystal_description plate _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method 'profile data from \w-2\q scans' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 1910 _reflns_number_total 1722 _reflns_number_observed 1343 _reflns_observed_criterion I>3.0\s(I) _diffrn_reflns_av_R_equivalents 0.065 _diffrn_reflns_theta_max 60.05 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 2.2 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.056 _refine_ls_wR_factor_obs 0.076 _refine_ls_goodness_of_fit_obs 3.06 _refine_ls_number_reflns 1343 _refine_ls_number_parameters 286 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme ; calc w = 1/(2|F~min~| + |F| + 2|F|^2^/|F~max~|), |F~min~| and |F~max~| are the minimum and maximum observed structure-factor amplitudes. ; _refine_ls_shift/esd_max 0.10 _refine_diff_density_max 0.38 _refine_diff_density_min -0.52 _refine_ls_extinction_method none loop_ _atom_type_symbol C N O Na _atom_type_scat_source 'IntTabIV Table 2.2A' loop_ _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 0.017 0.009 0.029 0.018 0.047 0.032 0.129 0.124 _refine_ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at \acarbon [C(A2) or C(B2)] of the L-Glu molecules. ; ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ; TEXSAN (Molecular Structure Corporation, 1985) ; ; MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984) ; ; ORTEPII (Johnson, 1976) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na(1) 0.7996 0.0382 0.0644 0.032(1) Na(2) 0.3923(7) 0.1432(3) 0.2404(7) 0.032(1) O(A1) 0.496(1) -0.2547(4) -0.102(1) 0.032(3) O(A2) 0.752(1) -0.3224(4) 0.058(1) 0.030(3) O(A3) 1.434(1) -0.1424(4) -0.499(1) 0.028(3) O(A4) 1.191(1) -0.0668(4) -0.390(1) 0.033(3) N(A1) 0.587(1) -0.2971(5) -0.521(1) 0.024(3) C(A1) 0.657(1) -0.2899(5) -0.099(1) 0.019(3) C(A2) 0.768(1) -0.2929(5) -0.314(1) 0.022(4) C(A3) 0.950(2) -0.2141(5) -0.273(2) 0.024(4) C(A4) 1.073(2) -0.2132(7) -0.472(2) 0.035(4) C(A5) 1.246(1) -0.1346(6) -0.448(2) 0.023(4) H(A11) 0.4872 -0.2608 -0.4835 0.032 H(A12) 0.6535 -0.2796 -0.6417 0.032 H(A13) 0.5018 -0.3519 -0.5761 0.032 H(A2) 0.7886 -0.3531 -0.3829 0.027 H(A31) 1.0525 -0.2038 -0.1107 0.029 H(A32) 0.8465 -0.1742 -0.2908 0.029 H(A41) 0.9619 -0.2191 -0.6097 0.044 H(A42) 1.1498 -0.2579 -0.4794 0.044 O(B1) -0.248(1) 0.3289(5) 0.802(1) 0.043(4) O(B2) 0.005(1) 0.2546(4) 0.707(1) 0.033(3) O(B3) 0.891(1) 0.4888(5) 1.244(1) 0.044(4) O(B4) 0.635(1) 0.4650(6) 1.450(1) 0.049(4) N(B1) 0.010(1) 0.4729(5) 0.820(1) 0.025(3) C(B1) -0.054(1) 0.3220(6) 0.764(2) 0.028(4) C(B2) 0.123(1) 0.4007(5) 0.803(2) 0.020(4) C(B3) 0.301(1) 0.4059(5) 1.017(2) 0.025(4) C(B4) 0.506(1) 0.4784(6) 1.059(2) 0.029(4) C(B5) 0.690(1) 0.4782(5) 1.260(2) 0.024(4) H(B11) -0.0905 0.4711 0.6785 0.032 H(B12) 0.1236 0.5225 0.8560 0.032 H(B13) -0.0706 0.4730 0.9407 0.032 H(B2) 0.1906 0.3983 0.6735 0.025 H(B31) 0.3817 0.3633 0.9976 0.029 H(B32) 0.2644 0.4154 1.1716 0.029 H(B41) 0.3916 0.5233 1.0703 0.038 H(B42) 0.5663 0.4742 0.9235 0.038 O(WA) 0.802(1) -0.0157(4) -0.320(1) 0.029(3) O(WB) 0.455(1) 0.0816(4) -0.121(1) 0.035(3) O(WC) 1.033(1) 0.1775(4) 0.096(1) 0.039(3) O(WD) 1.169(1) 0.0051(5) 0.208(1) 0.037(3) O(WE) 0.742(1) 0.1058(4) 0.423(1) 0.030(3) O(WF) 0.540(1) -0.0854(5) 0.098(1) 0.038(3) O(WG) 0.662(1) 0.2706(5) 0.220(1) 0.046(4) O(WH) 0.388(1) 0.2052(4) 0.617(1) 0.032(3) O(WI) 1.307(1) 0.5575(4) 1.544(1) 0.033(3) O(WJ) 0.192(1) -0.3588(5) 0.068(1) 0.037(3) H(WA1) 0.9429 -0.0412 -0.2971 0.037 H(WA2) 0.7083 -0.0631 -0.4030 0.037 H(WB1) 0.3379 0.0194 -0.2352 0.046 H(WB2) 0.4146 0.1145 -0.1681 0.046 H(WC1) 0.9441 0.2175 0.1272 0.048 H(WC2) 0.9922 0.2000 -0.0002 0.048 H(WD1) 1.1772 -0.0408 0.0993 0.044 H(WD2) 1.1661 -0.0188 0.3241 0.044 H(WE1) 0.8377 0.1589 0.5381 0.038 H(WE2) 0.7740 0.0708 0.5065 0.038 H(WF1) 0.4574 -0.1329 -0.0220 0.049 H(WF2) 0.5662 -0.0941 0.2155 0.049 H(WG1) 0.6442 0.2797 0.1154 0.057 H(WG2) 0.7309 0.3052 0.3264 0.057 H(WH1) 0.2641 0.2380 0.6192 0.042 H(WH2) 0.5020 0.2531 0.7103 0.042 H(WI1) 1.4305 0.5353 1.6113 0.043 H(WI2) 1.1807 0.5432 1.4460 0.043 H(WJ1) 0.0606 -0.3418 0.0482 0.046 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Na(1) 0.039(2) 0.007(2) 0.015(2) 0.030(2) 0.008(1) 0.031(2) Na(2) 0.035(2) 0.007(2) 0.018(2) 0.035(2) 0.010(2) 0.030(2) O(WJ) 0.031(3) 0.015(3) 0.024(3) 0.038(4) 0.017(3) 0.054(4) O(WG) 0.062(5) 0.012(4) 0.015(3) 0.038(4) 0.014(3) 0.040(4) O(WH) 0.032(3) 0.006(3) 0.016(3) 0.031(4) 0.003(3) 0.035(3) O(WI) 0.027(3) -0.001(3) 0.005(3) 0.044(4) 0.013(3) 0.029(3) O(WA) 0.035(3) 0.006(3) 0.014(3) 0.026(3) 0.011(3) 0.030(3) O(WB) 0.047(4) 0.008(3) 0.018(3) 0.036(4) 0.007(3) 0.029(3) O(WC) 0.047(4) 0.015(3) 0.022(3) 0.034(4) 0.024(3) 0.050(4) O(WD) 0.043(4) 0.012(3) 0.022(3) 0.036(4) 0.020(3) 0.043(4) O(WE) 0.037(3) 0.006(3) 0.011(3) 0.028(3) 0.012(3) 0.031(3) O(WF) 0.056(4) -0.005(3) 0.022(3) 0.030(4) 0.004(3) 0.030(3) O(A1) 0.042(4) 0.012(3) 0.026(3) 0.032(3) 0.017(3) 0.033(3) O(B1) 0.029(3) 0.003(3) 0.024(3) 0.037(4) 0.014(3) 0.069(5) O(A2) 0.033(3) 0.005(3) 0.016(3) 0.040(4) 0.016(3) 0.026(3) O(B2) 0.035(3) 0.005(3) 0.016(3) 0.019(3) 0.003(3) 0.048(4) O(A3) 0.026(3) 0.000(2) 0.017(3) 0.021(3) 0.014(3) 0.043(4) O(B3) 0.023(4) -0.001(3) 0.013(3) 0.072(5) -0.004(3) 0.033(4) O(A4) 0.034(3) 0.006(3) 0.025(3) 0.026(4) 0.010(3) 0.047(4) O(B4) 0.026(4) 0.004(4) -0.001(3) 0.092(6) 0.029(4) 0.032(4) N(A1) 0.023(4) -0.005(3) 0.013(3) 0.027(4) 0.006(3) 0.022(4) N(B1) 0.019(3) 0.002(3) 0.014(3) 0.037(4) 0.017(3) 0.028(4) C(A1) 0.015(4) 0.006(3) 0.009(3) 0.028(4) 0.012(3) 0.018(4) C(B1) 0.022(5) 0.005(4) 0.014(4) 0.038(6) 0.013(4) 0.028(5) C(A2) 0.025(4) 0.008(3) 0.019(3) 0.023(4) 0.012(3) 0.027(4) C(B2) 0.019(4) 0.002(3) 0.015(3) 0.016(4) 0.005(3) 0.029(4) C(A3) 0.031(4) 0.004(3) 0.017(4) 0.018(4) 0.004(3) 0.028(4) C(B3) 0.024(4) 0.003(3) 0.014(3) 0.021(4) 0.010(3) 0.034(5) C(A4) 0.036(5) -0.004(4) 0.023(4) 0.042(6) 0.013(4) 0.032(5) C(B4) 0.016(4) 0.008(4) 0.013(4) 0.040(5) 0.006(4) 0.037(5) C(A5) 0.016(4) 0.002(3) 0.009(4) 0.026(5) 0.012(4) 0.029(4) C(B5) 0.024(5) 0.003(3) 0.005(4) 0.020(4) -0.001(3) 0.027(4)