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_2102097
_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 H10 N3 O2 +,C4 H3 O4 -'
_chemical_formula_sum            'C10 H13 N3 O6'
_chemical_formula_weight         271
_chemical_name_common            'L-histidine complexed with maleic acid'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.054(9)
_cell_angle_beta                 98.569(12)
_cell_angle_gamma                97.303(14)
_cell_formula_units_Z            2
_cell_length_a                   5.3893(12)
_cell_length_b                   9.3851(13)
_cell_length_c                   12.3681(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      15
_cell_volume                     581.65(17)
_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_type  CAD4
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    .0103
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2372
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_diffrn_reflns_theta_min         .0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  .762
_exptl_absorpt_correction_T_min  .644
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .12
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_refine_diff_density_min         -.307
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .3(4)
_refine_ls_extinction_coef       .045(6)
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2370
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_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          .0527
_refine_ls_R_factor_gt           .0512
_refine_ls_shift/esd_mean        .002
_refine_ls_shift/su_max          -.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0905P)^2^+0.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1686
_refine_ls_wR_factor_ref         .1473
_reflns_number_gt                2097
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha0195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Mixed' changed to 'mixed' 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:

'_refine_ls_hydrogen_treatment' value 'Mixed' changed to 'mixed'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0905P)^2^+0.4731P] 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^)+( 0.0905P)^2^+0.4731P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        581.7(2)
_cod_database_code               2102097