Monosodium <small>L</small>-Glutamate Pentahydrate
Kashiwagi, T.; Sano, C.; Kawakita, T.; Nagashima, N.; Acta Crystallographica Section C 51 (1995) 1053–1056; doi:10.1107/S0108270194014472

data_2003516
_publ_section_title
;
 Monosodium <small>L</small>-Glutamate Pentahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1053
_journal_page_last               1056
_journal_paper_doi               10.1107/S0108270194014472
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '(C5 H8 N O4) Na (H2 O)5'
_chemical_formula_sum            'C5 H18 N Na O9'
_chemical_formula_weight         259.19
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                99.29(3)
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                99.05(2)
_cell_formula_units_Z            2
_cell_length_a                   6.116(2)
_cell_length_b                   16.656(4)
_cell_length_c                   6.007(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    243
_cell_measurement_theta_max      35.2
_cell_measurement_theta_min      25.4
_cell_volume                     581.7(4)
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)
;
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1910
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.1
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.52
_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.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     286
_refine_ls_number_reflns         1343
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_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_wR_factor_obs         0.076
_reflns_number_observed          1343
_reflns_number_total             1722
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1110.cif
_cod_data_source_block           as1110
_cod_depositor_comments
;
 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_database_code               2003516