(<i>S</i>)-2-Hydroxy-2-phenylacetic acid‒(<i>R</i>)-2-aminobutanoic acid‒water (1/1/0.5)
Ming-Yu Teng; Jie Sun; Chun-An Ma; Qing-Bao Song; Acta Crystallographica Section E 62 (2006) o2454–o2456; doi:10.1107/S1600536806018605

data_2209248
_publ_section_title
;
 (<i>S</i>)-2-Hydroxy-2-phenylacetic acid--(<i>R</i>)-2-aminobutanoic
 acid--water (1/1/0.5)
;
_journal_coeditor_code           LH2063
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2454
_journal_page_last               o2456
_journal_paper_doi               10.1107/S1600536806018605
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H8 O3, C4 H9 N O2, 0.5H2 O'
_chemical_formula_moiety         'C8 H8 O3, C4 H9 N O2, 0.5H2 O'
_chemical_formula_sum            'C12 H18 N O5.5'
_chemical_formula_weight         264.28
_chemical_name_systematic
;
(S)-2-Hydroxy-2-phenylacetic acid--(R)-2-aminobutanoic acid--water (1/1/2)
;
_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'
_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                 94.614(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.0017(7)
_cell_length_b                   8.4357(9)
_cell_length_c                   26.733(3)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.192
_cell_measurement_theta_min      5.065
_cell_volume                     1349.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.193
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                2378
_reflns_number_total             3134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2063.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_cell_volume        1349.0(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H18 N1 O5.5'
_cod_database_code               2209248
_cod_database_fobs_code          2209248