β-Alaninium oxalate hemihydrate
R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan; Acta Crystallographica Section E 58 (2002) o117–o119; doi:10.1107/S1600536801021213

data_2200950
_publ_section_title
;
 \b-Alaninium oxalate hemihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o117
_journal_page_last               o119
_journal_paper_doi               10.1107/S1600536801021213
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C3 H8 N O2 1+, C2 H O4 1-, 0.5H2 O'
_chemical_formula_moiety         'C3 H8 N O2 1+, C2 H O4 1-, 0.5H2 O'
_chemical_formula_sum            'C5 H10 N O6.5'
_chemical_formula_weight         188.14
_chemical_name_common            '\b-alaninum oxalate hemihydrate'
_chemical_name_systematic
;
  \b-alaninum oxalate hemihydrate
;
_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                 115.310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.373(3)
_cell_length_b                   5.6925(7)
_cell_length_c                   14.917(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      6
_cell_volume                     1717.4(5)
_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 .945
_diffrn_measured_fraction_theta_max .945
_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  .0234
_diffrn_reflns_av_sigmaI/netI    .0165
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1463
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .137
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .978
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      1.46
_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .208
_refine_diff_density_min         -.176
_refine_ls_extinction_coef       .047(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          .0426
_refine_ls_R_factor_gt           .0328
_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^)+(0.0401P)^2^+1.2943P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0804
_refine_ls_wR_factor_ref         .0902
_reflns_number_gt                1189
_reflns_number_total             1424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6102.cif
_cod_data_source_block           I
_cod_original_cell_volume        1717.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C5 H10 N O6.50'
_cod_database_code               2200950
_cod_database_fobs_code          2200950