#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/24/2202470.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_2202470
loop_
_publ_author_name
'K. Umadevi'
'K. Anitha'
'B. Sridhar'
'N. Srinivasan'
'R. K. Rajaram'
_publ_section_title
;
 <small>L</small>-Aspartic acid monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1073
_journal_page_last               o1075
_journal_paper_doi               10.1107/S1600536803014041
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C4 H7 N O4, H2 O'
_chemical_formula_moiety         'C4 H7 N O4, H2 O'
_chemical_formula_sum            'C4 H9 N O5'
_chemical_formula_weight         151.12
_chemical_name_common            'L-aspartic acid monohydrate'
_chemical_name_systematic        'L-aspartic acid monohydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.587(4)
_cell_length_b                   9.822(5)
_cell_length_c                   11.813(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      8.0
_cell_volume                     648.2(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70165
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1318
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method
'Flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1360P)²+0.3381P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                1091
_reflns_number_total             1132
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6237.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202470
_cod_database_fobs_code          2202470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.8829(4) 0.1742(2) -0.00394(19) 0.0281(6) Uani d . 1 . . O
O2 0.9943(4) -0.0435(2) 0.0011(2) 0.0322(6) Uani d . 1 . . O
C1 0.8759(5) 0.0573(3) 0.0356(2) 0.0211(7) Uani d . 1 . . C
C2 0.6928(5) 0.0265(3) 0.1294(2) 0.0204(7) Uani d . 1 . . C
H2 0.5635 -0.0266 0.0948 0.025 Uiso calc R 1 . . H
N1 0.5849(5) 0.1570(3) 0.1709(2) 0.0225(6) Uani d . 1 . . N
H1A 0.5289 0.2043 0.1123 0.034 Uiso calc R 1 . . H
H1B 0.6961 0.2057 0.2066 0.034 Uiso calc R 1 . . H
H1C 0.4656 0.1386 0.2184 0.034 Uiso calc R 1 . . H
C3 0.7905(5) -0.0570(3) 0.2273(3) 0.0236(7) Uani d . 1 . . C
H3A 0.8240 -0.1484 0.2008 0.028 Uiso calc R 1 . . H
H3B 0.6686 -0.0634 0.2855 0.028 Uiso calc R 1 . . H
C4 1.0170(6) 0.0020(3) 0.2793(3) 0.0215(7) Uani d . 1 . . C
O3 1.1118(4) 0.1059(2) 0.2390(2) 0.0301(6) Uani d . 1 . . O
O4 1.1037(5) -0.0630(3) 0.3683(2) 0.0451(7) Uani d . 1 . . O
H4 1.2247 -0.0242 0.3907 0.068 Uiso calc R 1 . . H
O11 0.3015(6) 0.7701(3) 0.1132(2) 0.0430(7) Uani d . 1 . . O
H11 0.2037 0.8162 0.0855 0.037(11) Uiso d . 1 . . H
H12 0.3390 0.7142 0.0674 0.072(19) Uiso d . 1 . . H
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
O1 0.0359(11) 0.0217(11) 0.0268(11) -0.0021(9) 0.0069(10) 0.0077(10)
O2 0.0363(12) 0.0256(11) 0.0348(12) 0.0058(10) 0.0098(11) -0.0020(10)
C1 0.0208(14) 0.0244(14) 0.0179(13) -0.0016(11) 0.0004(11) 0.0007(12)
C2 0.0206(14) 0.0162(14) 0.0246(15) -0.0016(12) 0.0014(12) -0.0001(11)
N1 0.0232(12) 0.0187(12) 0.0256(13) 0.0034(10) 0.0022(10) 0.0019(10)
C3 0.0257(15) 0.0171(14) 0.0280(15) -0.0026(12) 0.0053(13) 0.0077(12)
C4 0.0220(13) 0.0180(14) 0.0244(14) 0.0025(11) 0.0054(12) 0.0027(12)
O3 0.0275(11) 0.0237(12) 0.0391(12) -0.0059(9) -0.0041(10) 0.0068(10)
O4 0.0454(16) 0.0453(16) 0.0445(14) -0.0009(14) -0.0070(14) 0.0067(13)
O11 0.0516(16) 0.0395(14) 0.0380(14) 0.0107(13) -0.0034(13) -0.0022(12)
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 126.2(3) y
O1 C1 C2 118.3(3) y
O2 C1 C2 115.3(3) y
N1 C2 C3 110.9(2) ?
N1 C2 C1 109.5(2) ?
C3 C2 C1 114.6(2) ?
N1 C2 H2 107.2 ?
C3 C2 H2 107.2 ?
C1 C2 H2 107.2 ?
C2 N1 H1A 109.5 ?
C2 N1 H1B 109.5 ?
H1A N1 H1B 109.5 ?
C2 N1 H1C 109.5 ?
H1A N1 H1C 109.5 ?
H1B N1 H1C 109.5 ?
C2 C3 C4 113.6(2) ?
C2 C3 H3A 108.8 ?
C4 C3 H3A 108.8 ?
C2 C3 H3B 108.8 ?
C4 C3 H3B 108.8 ?
H3A C3 H3B 107.7 ?
O3 C4 O4 123.0(3) ?
O3 C4 C3 120.8(3) ?
O4 C4 C3 116.2(3) ?
C4 O4 H4 109.5 ?
H11 O11 H12 107.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.240(4) y
O2 C1 . 1.259(4) y
C1 C2 . 1.538(4) ?
C2 N1 . 1.499(3) ?
C2 C3 . 1.519(4) ?
C2 H2 . 0.98 ?
N1 H1A . 0.89 ?
N1 H1B . 0.89 ?
N1 H1C . 0.89 ?
C3 C4 . 1.522(5) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C4 O3 . 1.244(4) y
C4 O4 . 1.322(4) y
O4 H4 . 0.82 ?
O11 H11 . 0.78 ?
O11 H12 . 0.80 ?
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
N1 H1A O1 3_455 0.89 1.93 2.813(4) 171
N1 H1C O3 1_455 0.89 2.02 2.809(4) 147
O4 H4 O2 2_755 0.82 2.15 2.933(4) 161
N1 H1B O11 4_645 0.89 2.22 2.854(4) 128
O11 H11 O2 1_465 0.78 2.06 2.837(4) 170
O11 H12 O2 3_455 0.80 2.05 2.817(4) 160
N1 H1B O3 . 0.89 2.55 3.093(4) 120
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 N1 -10.8(4) y
O2 C1 C2 N1 173.9(3) y
O1 C1 C2 C3 -136.2(3) y
O2 C1 C2 C3 48.5(3) y
N1 C2 C3 C4 -71.9(3) y
C1 C2 C3 C4 52.8(3) y
C2 C3 C4 O3 -2.9(4) y
C2 C3 C4 O4 177.0(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21112232
