X-ray studies of crystalline complexes involving amino acids and peptides. XLIV. Invariant features of supramolecular association and chiral effects in the complexes of arginine and lysine with tartaric acid
Selvaraj, M.; Thamotharan, S.; Roy, Siddhartha; Vijayan, M.; Acta Crystallographica Section B 63 (2007) 459–468; doi:10.1107/S010876810701107X

data_2102812
_publ_section_title
;
 X-ray studies of crystalline complexes involving amino acids and
 peptides. XLIV. Invariant features of supramolecular association and
 chiral effects in the complexes of arginine and lysine with tartaric
 acid
;
_journal_coeditor_code           BK5044
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              459
_journal_page_last               468
_journal_paper_doi               10.1107/S010876810701107X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         '2(C6 H15 N4 O2) +, C4 H4 O6 2-, H2 O'
_chemical_formula_sum            'C16 H36 N4 O11'
_chemical_formula_weight         460.49
_chemical_name_systematic
;
DL-lysine DL-tartaric acid monohydrate complex
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.820(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.087(3)
_cell_length_b                   23.003(8)
_cell_length_c                   9.414(3)
_cell_measurement_reflns_used    732
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.2
_cell_volume                     2184.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and PyMOL (DeLano, 2002)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+1.8406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                2876
_reflns_number_total             3842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk5044.cif
_cod_data_source_block           III
_cod_original_cell_volume        2184.2(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2102812