X-ray studies on crystalline complexes involving amino acids and peptides. XXXVII. Novel aggregation patterns and effect of chirality in the complexes of <small>DL</small>- and <small>L</small>-lysine with glutaric acid
Saraswathi, N. T.; Manoj, N.; Vijayan, M.; Acta Crystallographica Section B 57 (2001) 366–371; doi:10.1107/S010876810100218X

data_2103647
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXXVII. Novel aggregation patterns and effect of chirality
 in the complexes of <small>DL</small>- and <small>L</small>-lysine
 with glutaric acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              366
_journal_page_last               371
_journal_paper_doi               10.1107/S010876810100218X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H15 N2 O2,  C5 H7 O4'
_chemical_formula_sum            'C11 H22 N2 O6'
_chemical_formula_weight         278.31
_chemical_name_common            'DL-Lysine complexed with glutaric acid'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.398(6)
_cell_length_b                   8.662(2)
_cell_length_c                   15.393(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1384.4(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  .0198
_diffrn_reflns_av_sigmaI/netI    .0138
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2138
_diffrn_reflns_theta_full        75.18
_diffrn_reflns_theta_max         75.18
_diffrn_reflns_theta_min         5.76
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .917
_exptl_absorpt_correction_T_max  .7277
_exptl_absorpt_correction_T_min  .7139
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   'Dwiggins JR Acta.Cryst 1975, A31,146'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             600
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .2
_refine_diff_density_max         .277
_refine_diff_density_min         -.249
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       .0038(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          .0414
_refine_ls_R_factor_gt           .0398
_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^)+(0.0986P)^2^+0.2437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1517
_reflns_number_gt                1382
_reflns_number_total             1426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0009.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_sg_symbol_H-M      Ia
_cod_database_code               2103647
_cod_database_fobs_code          2103647