X-ray studies on crystalline complexes involving amino acids and peptides. XXXVIII. Crystal structures of the complexes of <small>L</small>-arginine and <small>L</small>-histidine with glutaric acid and a comparative study of amino acid‒glutaric acid complexes
Saraswathi, N. T.; Vijayan, M.; Acta Crystallographica Section B 57 (2001) 842–849; doi:10.1107/S0108768101013684

data_2103746
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXXVIII. Crystal structures of the complexes of
 <small>L</small>-arginine and <small>L</small>-histidine with glutaric
 acid and a comparative study of amino acid--glutaric acid complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              842
_journal_page_last               849
_journal_paper_doi               10.1107/S0108768101013684
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         <C11H19N3O7>
_chemical_formula_sum            'C44 H76 N12 O28'
_chemical_formula_weight         1221.17
_chemical_name_common            'L-histidine complexed with glutaric acid'
_chemical_name_systematic
;
 ?
;
_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'
_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                   8.3350(10)
_cell_length_b                   8.8560(10)
_cell_length_c                   19.522(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1441.0(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'MS WORD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  CAD4
_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     1.54180
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1609
_diffrn_reflns_theta_full        74.85
_diffrn_reflns_theta_max         74.85
_diffrn_reflns_theta_min         4.53
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  .8482
_exptl_absorpt_correction_T_min  .8444
_exptl_absorpt_correction_type   'Cylinder (Dwiggins, 1975)'
_exptl_absorpt_process_details   'Dwiggins JR Acta Cryst.(1975)A31,146-148'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .5625
_exptl_crystal_size_mid          .375
_exptl_crystal_size_min          .0625
_refine_diff_density_max         .242
_refine_diff_density_min         -.292
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       .028(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          .0721
_refine_ls_R_factor_gt           .0549
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.3704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1444
_reflns_number_gt                1295
_reflns_number_total             1609
_reflns_threshold_expression     >2sigma(I)
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_cod_original_sg_symbol_H-M      P212121
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_cod_database_fobs_code          2103746