X-ray studies on crystalline complexes involving amino acids and peptides. XXX. Structural invariance and optical resolution through interactions with an achiral molecule in the histidine complexes of glycolic acid
Suresh, S.; Vijayan, M.; Acta Crystallographica Section B 52 (1996) 876–881; doi:10.1107/S0108768196005368

data_2101609
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXX. Structural invariance and optical resolution through
 interactions with an achiral molecule in the histidine complexes of
 glycolic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              876
_journal_page_last               881
_journal_paper_doi               10.1107/S0108768196005368
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H10 N3 O2 1+, C2 H3 O3 1-'
_chemical_formula_sum            'C8 H13 N3 O5'
_chemical_formula_weight         231.21
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.0840(10)
_cell_length_b                   11.0120(10)
_cell_length_c                   17.899(3)
_cell_measurement_temperature    295
_cell_volume                     1002.1(3)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1432
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      1.54(2)
_exptl_crystal_density_method    'flotation in benzene and carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1432
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0561P)^2^ + 0.1344P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0851
_reflns_number_observed          1358
_reflns_number_total             1432
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            li0226.cif
_cod_data_source_block           li0226b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1002.2(3)
_cod_database_code               2101609