<small>DL</small>-Alaninium oxalate
M. Subha Nandhini; R. V. Krishnakumar; S. Natarajan; Acta Crystallographica Section E 57 (2001) o666–o668; doi:10.1107/S1600536801010558

data_2200427
_publ_section_title
;
 <small>DL</small>-Alaninium oxalate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o666
_journal_page_last               o668
_journal_paper_doi               10.1107/S1600536801010558
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 N O2 1+, C2 H O4 1-'
_chemical_formula_moiety         'C3 H8 N O2 1+, C2 H O4 1-'
_chemical_formula_sum            'C5 H9 N O6'
_chemical_formula_weight         179.13
_chemical_name_common            'DL-alaninium oxalate'
_chemical_name_systematic
;
 DL-alaninium oxalate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.662(2)
_cell_length_b                   7.342(2)
_cell_length_c                   19.157(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     793.9(4)
_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 .920
_diffrn_measured_fraction_theta_max .920
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0111
_diffrn_reflns_av_sigmaI/netI    .0159
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1542
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .140
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method
'floatation in a mixture of xylene and bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .22
_refine_diff_density_max         .286
_refine_diff_density_min         -.214
_refine_ls_extinction_coef       .016(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          .0574
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.5084P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1260
_reflns_number_gt                1103
_reflns_number_total             1390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200427
_cod_database_fobs_code          2200427