Anhydrous <small>DL</small>-Glutamic Acid
Dunitz, J. D.; Schweizer, W. B.; Acta Crystallographica Section C 51 (1995) 1377–1379; doi:10.1107/S0108270195001648

data_2003723
_publ_section_title
;
 Anhydrous <small>DL</small>-Glutamic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1377
_journal_page_last               1379
_journal_paper_doi               10.1107/S0108270195001648
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C5 H9 N O4'
_chemical_formula_weight         147.13
_chemical_name_systematic
;
 DL-Glutamic acid
;
_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                90.00
_cell_angle_beta                 103.66(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.743(1)
_cell_length_b                   13.036(2)
_cell_length_c                   8.431(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      8.9
_cell_volume                     613.3(3)
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Enraf-Nonius, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1475
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10000_sec
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .07
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.220
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         -0.114
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
w =  {exp[2.00(sin\q/\l)^2^]}/
   [\s^2^(Fo^2^)+(0.1000P)^2^]
 where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1563
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          853
_reflns_number_total             1475
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            se1069.cif
_cod_data_source_block           DLGLAC
_cod_original_cell_volume        613.3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003723
_cod_database_fobs_code          2003723