X-ray Studies on Crystalline Complexes Involving Amino Acids and Peptides. XXXIII. Crystal Structures of <small>L</small>- and <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative Study of Amino Acid‒Oxalic Acid Complexes
Chandra, N. R.; Prabu, M. M.; Venkatraman, J.; Suresh, S.; Vijayan, M.; Acta Crystallographica Section B 54 (1998) 257–263; doi:10.1107/S0108768197011543

data_2105595
_publ_section_title
;
 X-ray Studies on Crystalline Complexes Involving Amino Acids and
 Peptides. XXXIII. Crystal Structures of <small>L</small>- and
 <small>DL</small>-Arginine Complexed with Oxalic Acid and a Comparative
 Study of Amino Acid--Oxalic Acid Complexes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              257
_journal_page_last               263
_journal_paper_doi               10.1107/S0108768197011543
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C6 H15 N4 O2. C2 H O4'
_chemical_formula_sum            'C8 H16 N4 O6'
_chemical_formula_weight         264.25
_chemical_name_common            'L-Arginine semi-oxalate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                111.11(2)
_cell_angle_beta                 92.75(2)
_cell_angle_gamma                91.97(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0668(14)
_cell_length_b                   9.7572(13)
_cell_length_c                   13.141(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     604.4(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 built-in software'
_computing_data_collection       'Enraf-Nonius CAD4 built-in software'
_computing_data_reduction        'locally written software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  MS-WORD
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '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     0.71068
_diffrn_reflns_av_R_equivalents  0.0609
_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       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2771
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        7.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .304
_refine_diff_density_min         -.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+( 0.0641P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_obs         0.0896
_reflns_number_observed          2084
_reflns_number_total             2379
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li0261.cif
_cod_data_source_block           LAO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0641P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(Fo^2^)+( 0.0641P)^2^+0.1211P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2105595