<small>L</small>-Leucinium oxalate
K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; R. Malathi; S. S. Rajan; S. Natarajan; Acta Crystallographica Section E 59 (2003) o878–o880; doi:10.1107/S1600536803011267

data_2202221
_publ_section_title
;
 <small>L</small>-Leucinium oxalate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o878
_journal_page_last               o880
_journal_paper_doi               10.1107/S1600536803011267
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H14 N O2 1+, C2 H O4 1-'
_chemical_formula_moiety         'C6 H14 N O2 1+, C2 H O4 1-'
_chemical_formula_sum            'C8 H15 N O6'
_chemical_formula_weight         221.21
_chemical_name_common            'L-Leucinium oxalate'
_chemical_name_systematic
;
L-Leucinium oxalate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.37(7)
_cell_angle_beta                 99.64(5)
_cell_angle_gamma                100.35(6)
_cell_formula_units_Z            2
_cell_length_a                   5.674(3)
_cell_length_b                   9.803(9)
_cell_length_c                   9.906(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      2.75
_cell_volume                     534.3(7)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2223
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         72.00
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60min
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      1.39(3)
_exptl_crystal_density_method    'flotation in a mixture of xylene and CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.024(5)
_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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0448
_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/[\s^2^(Fo^2^)+(0.0934P)^2^+0.031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1866
_reflns_number_total             2003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6161.cif
_cod_data_source_block           I
_cod_database_code               2202221
_cod_database_fobs_code          2202221