#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/37/2003723.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_2003723
loop_
_publ_author_name
'Dunitz, J. D.'
'Schweizer, W. B.'
_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       ω/2θ
_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
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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C(1) 0.0241(12) -0.0025(9) 0.0084(9) 0.0167(10) -0.0026(9) 0.0260(11)
C(2) 0.0207(11) -0.0005(8) 0.0061(9) 0.0190(10) 0.0007(9) 0.0249(12)
C(3) 0.0206(11) 0.0010(9) 0.0070(9) 0.0189(11) 0.0021(9) 0.0283(11)
C(4) 0.0279(14) 0.0089(9) 0.0052(10) 0.0247(12) -0.0004(10) 0.0277(12)
C(5) 0.0244(12) 0.0012(9) 0.0093(10) 0.0206(11) -0.0006(9) 0.0248(11)
N(1) 0.0206(10) 0.0010(8) 0.0081(9) 0.0234(10) 0.0038(9) 0.0354(12)
O(1) 0.0376(11) -0.0029(8) 0.0007(8) 0.0303(10) 0.0070(8) 0.0313(10)
O(2) 0.0242(9) -0.0065(7) 0.0024(8) 0.0247(9) 0.0061(8) 0.0507(12)
O(3) 0.0306(10) -0.0009(7) 0.0044(8) 0.0257(9) -0.0083(8) 0.0390(11)
O(4) 0.0249(10) 0.0034(7) 0.0000(8) 0.0202(9) -0.0060(7) 0.0474(12)
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
C(1) 1 0.1653(4) -0.0412(2) 0.7793(3) 0.0218(5) Uani d C
C(2) 1 0.2642(4) 0.0477(2) 0.6944(3) 0.0214(5) Uani d C
H(21) 1 0.2507(50) 0.0255(24) 0.5792(37) 0.028(7) Uiso d H
C(3) 1 0.1322(4) 0.1481(2) 0.7034(3) 0.0224(5) Uani d C
H(31) 1 0.2010(54) 0.2005(26) 0.6517(37) 0.031(8) Uiso d H
H(32) 1 -0.0244(54) 0.1366(23) 0.6404(35) 0.026(7) Uiso d H
C(4) 1 0.1248(5) 0.1815(2) 0.8759(3) 0.0270(6) Uani d C
H(41) 1 0.2926(51) 0.1924(23) 0.9464(35) 0.023(7) Uiso d H
H(42) 1 0.0543(63) 0.1306(28) 0.9292(42) 0.044(9) Uiso d H
C(5) 1 -0.0259(4) 0.2769(2) 0.8733(3) 0.0227(5) Uani d C
N(1) 1 0.5264(4) 0.0587(2) 0.7647(3) 0.0262(5) Uani d N
H(1N1) 1 0.5740(87) 0.0597(38) 0.8879(60) 0.080(14) Uiso d H
H(2N1) 1 0.5835(74) 0.1239(37) 0.7288(51) 0.067(13) Uiso d H
H(3N1) 1 0.6141(68) 0.0053(37) 0.7269(44) 0.059(11) Uiso d H
O(1) 1 0.2987(4) -0.08649(15) 0.8952(2) 0.0343(5) Uani d O
O(2) 1 -0.0528(3) -0.06025(14) 0.7177(3) 0.0343(5) Uani d O
O(3) 1 0.0467(3) 0.35544(14) 0.9441(2) 0.0324(5) Uani d O
O(4) 1 -0.2484(3) 0.26680(13) 0.7846(2) 0.0323(5) Uani d O
H(1O4) 1 -0.3351(68) 0.3334(36) 0.7776(48) 0.063(12) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
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
O(1) C(1) C(2) 126.8(2) yes
O(1) C(1) C(2) 119.9(2) yes
O(2) C(1) C(2) 113.3(2) yes
N(1) C(2) C(3) 111.5(2) yes
N(1) C(2) C(1) 109.7(2) yes
C(3) C(2) C(1) 112.4(2) yes
C(2) C(3) C(4) 114.7(2) yes
C(5) C(4) C(3) 111.4(2) yes
O(3) C(5) C(4) 122.5(2) yes
O(3) C(5) C(4) 124.0(2) yes
O(4) C(5) C(4) 113.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) O(1) 1.240(3) yes
C(1) O(2) 1.262(3) yes
C(1) C(2) 1.539(3) yes
C(2) N(1) 1.490(3) yes
C(2) C(3) 1.523(3) yes
C(3) C(4) 1.528(3) yes
C(4) C(5) 1.512(3) yes
C(5) O(3) 1.209(3) yes
C(5) O(4) 1.326(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 591
