#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/53/2215349.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_2215349
loop_
_publ_author_name
'Guo-Ming Wang'
'Zeng-Xin Li'
'Chun-Sheng Duan'
'Hui Li'
_publ_section_title
;
 <small>DL</small>-Aspartic acid
;
_journal_coeditor_code           BG2096
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4003
_journal_page_last               o4003
_journal_paper_doi               10.1107/S1600536807043097
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H7 N O4'
_chemical_formula_moiety         'C4 H7 N O4'
_chemical_formula_sum            'C4 H7 N O4'
_chemical_formula_weight         133.11
_chemical_name_systematic
;
D,L-aspartic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.436(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5813(2)
_cell_length_b                   7.4369(5)
_cell_length_c                   9.1807(3)
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.59
_cell_volume                     1074.86(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemems SMART CCD'
_diffrn_measurement_method       'φ and ω 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4179
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.176
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.5964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                986
_reflns_number_total             1105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bg2096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               2215349
_cod_database_fobs_code          2215349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.00684(9) 0.2497(2) 0.49490(19) 0.0227(4) Uani d 1
C C2 0.09882(9) 0.2473(2) 0.52666(19) 0.0238(4) Uani d 1
H H2 0.1006(12) 0.204(3) 0.431(3) 0.035(5) Uiso d 1
H H3 0.1188(13) 0.374(3) 0.544(3) 0.042(6) Uiso d 1
C C3 0.15383(9) 0.1315(2) 0.67210(19) 0.0199(4) Uani d 1
H H4 0.1312(10) 0.014(2) 0.6575(18) 0.016(4) Uiso d 1
C C4 0.24516(9) 0.1148(2) 0.69224(19) 0.0205(4) Uani d 1
O O1 -0.01739(7) 0.17330(17) 0.58347(15) 0.0342(4) Uani d 1
O O2 -0.04289(8) 0.33822(18) 0.36471(15) 0.0348(4) Uani d 1
H H1 -0.1002(18) 0.338(4) 0.349(3) 0.074(8) Uiso d 1
O O3 0.30295(7) 0.17660(17) 0.82024(14) 0.0319(4) Uani d 1
O O4 0.25457(7) 0.03708(15) 0.58062(13) 0.0270(3) Uani d 1
N N1 0.15498(9) 0.2014(2) 0.82518(17) 0.0232(4) Uani d 1
H H7 0.1800(14) 0.318(3) 0.855(3) 0.040(6) Uiso d 1
H H6 0.1879(14) 0.126(3) 0.911(3) 0.041(6) Uiso d 1
H H5 0.1023(14) 0.203(3) 0.818(3) 0.040(5) Uiso d 1
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
C1 0.0161(8) 0.0309(9) 0.0199(7) 0.0015(6) 0.0069(6) -0.0019(6)
C2 0.0165(8) 0.0321(9) 0.0227(8) 0.0018(6) 0.0085(7) 0.0036(7)
C3 0.0153(7) 0.0219(8) 0.0218(8) -0.0023(6) 0.0075(6) -0.0020(6)
C4 0.0158(7) 0.0196(8) 0.0253(8) 0.0012(6) 0.0084(6) 0.0024(6)
O1 0.0183(6) 0.0553(8) 0.0298(7) 0.0011(5) 0.0116(5) 0.0096(6)
O2 0.0165(6) 0.0565(8) 0.0287(7) 0.0073(5) 0.0077(5) 0.0144(6)
O3 0.0150(6) 0.0461(8) 0.0311(7) -0.0033(5) 0.0071(5) -0.0111(5)
O4 0.0217(6) 0.0301(6) 0.0302(6) 0.0014(5) 0.0125(5) -0.0050(5)
N1 0.0155(7) 0.0322(8) 0.0219(7) -0.0006(6) 0.0083(6) 0.0003(6)
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O1 C1 O2 123.98(14) no
O1 C1 C2 122.01(14) no
O2 C1 C2 114.01(13) no
C1 C2 C3 112.60(13) no
C1 C2 H2 107.4(12) no
C3 C2 H2 110.4(12) no
C1 C2 H3 107.0(12) no
C3 C2 H3 110.8(12) no
H2 C2 H3 108.5(17) no
N1 C3 C2 111.55(13) no
N1 C3 C4 109.87(12) no
C2 C3 C4 111.94(13) no
N1 C3 H4 106.5(9) no
C2 C3 H4 109.7(10) no
C4 C3 H4 107.0(10) no
O3 C4 O4 126.31(14) no
O3 C4 C3 116.86(13) no
O4 C4 C3 116.81(13) no
C1 O2 H1 112.0(16) no
C3 N1 H7 113.5(13) no
C3 N1 H6 109.4(13) no
H7 N1 H6 105.5(18) no
C3 N1 H5 110.9(14) no
H7 N1 H5 109.6(18) no
H6 N1 H5 107.6(18) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.2140(19) no
C1 O2 1.3023(19) no
C1 C2 1.510(2) no
C2 C3 1.520(2) no
C2 H2 0.95(2) no
C2 H3 0.99(2) no
C3 N1 1.490(2) no
C3 C4 1.537(2) no
C3 H4 0.945(17) no
C4 O3 1.2494(19) no
C4 O4 1.2501(18) no
O2 H1 0.95(3) no
N1 H7 0.95(2) no
N1 H6 0.93(2) no
N1 H5 0.90(2) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H1 O3 8_455 0.95(3) 1.61(3) 2.5574(16) 176(3) yes
N1 H7 O4 4_556 0.95(2) 1.93(2) 2.8782(19) 171.8(18) yes
N1 H6 O4 6_556 0.93(2) 1.91(2) 2.8381(18) 177.4(19) yes
N1 H5 O1 2_556 0.90(2) 2.07(2) 2.8992(18) 152.5(19) yes
N1 H5 O1 . 0.90(2) 2.26(2) 2.8572(18) 124.0(17) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 411
