X-ray studies on crystalline complexes involving amino acids and peptides. XXXV. Invariance and variability in amino acid aggregation in the complexes of maleic acid with <small>L</small>-histidine and <small>L</small>-lysine
J.V. Pratap; R. Ravishankar; M.Vijayan; Acta Crystallographica Section B 56 (2000) 690–696; doi:10.1107/S0108768100002202

data_2102098
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXXV. Invariance and variability in amino acid aggregation
 in the complexes of maleic acid with <small>L</small>-histidine and
 <small>L</small>-lysine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              690
_journal_page_last               696
_journal_paper_doi               10.1107/S0108768100002202
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H15 N2 O2 +,C4 H3 O4 -'
_chemical_formula_sum            'C10 H18 N2 O6'
_chemical_formula_weight         262
_chemical_name_common            'L-lysine complexed with maleic acid'
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.887(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.854(4)
_cell_length_b                   7.136(2)
_cell_length_c                   9.73880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      0
_cell_volume                     616.1(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        CAD4
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'MS-WORD Ver 6.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w--2/q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .0573
_diffrn_reflns_av_sigmaI/netI    .0615
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1759
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .117
_exptl_absorpt_correction_T_max  .988
_exptl_absorpt_correction_T_min  .965
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         .343
_refine_diff_density_min         -.314
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       .012(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          .1163
_refine_ls_R_factor_obs          .0573
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0823P)^2^+0.3879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1689
_refine_ls_wR_factor_obs         .1351
_reflns_number_observed          1097
_reflns_number_total             1598
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha0195.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0823P)^2^+0.3879P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0823P)^2^+0.3879P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102098