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_2103747
_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         'C34 H52 N12 O16'
_chemical_formula_sum            'C34 H52 N12 O16'
_chemical_formula_weight         884.88
_chemical_name_common            'L Histidine complex with glutaric acid'
_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-97
_cell_angle_alpha                110.46(2)
_cell_angle_beta                 89.780(10)
_cell_angle_gamma                95.62(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7910(10)
_cell_length_b                   13.110(3)
_cell_length_c                   14.360(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1016.0(4)
_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  .0310
_diffrn_reflns_av_sigmaI/netI    .0219
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6281
_diffrn_reflns_theta_full        75.09
_diffrn_reflns_theta_max         75.09
_diffrn_reflns_theta_min         3.29
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .987
_exptl_absorpt_correction_T_max  .6287
_exptl_absorpt_correction_T_min  .6044
_exptl_absorpt_correction_type   'Numerical (Dwiggins, 1975)'
_exptl_absorpt_process_details   'Dwiggins JR Acta.Cryst 1975,A31,146'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .5
_refine_diff_density_max         .332
_refine_diff_density_min         -.372
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       .0187(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          .0432
_refine_ls_R_factor_gt           .0419
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.1628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1240
_reflns_number_gt                4023
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0013.cif
_cod_data_source_block           B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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      P1
_cod_database_code               2103747
_cod_database_fobs_code          2103747