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_2103745
_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         <C9N4H21O5>
_chemical_formula_sum            'C17 H40 N8 O10'
_chemical_formula_weight         516.57
_chemical_name_common            L-Arginine-Glutaricacid-complex
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.109(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.008(3)
_cell_length_b                   5.073(2)
_cell_length_c                   13.6723(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      18
_cell_volume                     1293.7(6)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        Molen
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  MSWORD
_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  .0327
_diffrn_reflns_av_sigmaI/netI    .0340
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1545
_diffrn_reflns_theta_full        74.83
_diffrn_reflns_theta_max         74.83
_diffrn_reflns_theta_min         3.29
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .924
_exptl_absorpt_correction_T_max  .9997
_exptl_absorpt_correction_T_min  .9553
_exptl_absorpt_correction_type   'Empirical (North et al., 1968)'
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         .227
_refine_diff_density_min         -.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       .0053(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1494
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          .0746
_refine_ls_R_factor_gt           .0534
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.7082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1581
_reflns_number_gt                1161
_reflns_number_total             1494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1293.5(6)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2103745
_cod_database_fobs_code          2103745