<small>L</small>-Phenylalanyl-<small>L</small>-alanine dihydrate
Görbitz, Carl Henrik; Acta Crystallographica Section C 57 (2001) 575–576; doi:10.1107/S010827010100155X

data_2011951
_publ_section_title
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 <small>L</small>-Phenylalanyl-<small>L</small>-alanine dihydrate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              575
_journal_page_last               576
_journal_paper_doi               10.1107/S010827010100155X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H16 N2 O3, 2H2 O1'
_chemical_formula_moiety         'C12 H16 N2 O3, 2H2 O1'
_chemical_formula_sum            'C12 H20 N2 O5'
_chemical_formula_weight         272.30
_chemical_name_systematic
;
 L-Phenylalanyl-L-alanine dihydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6541(2)
_cell_length_b                   11.0918(3)
_cell_length_c                   17.5990(5)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.17
_cell_volume                     1494.12(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.6\% \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0222
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19962
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .094
_exptl_absorpt_correction_T_max  .983
_exptl_absorpt_correction_T_min  .936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .18
_refine_diff_density_max         .304
_refine_diff_density_min         -.159
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         6554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          .0444
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0588P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0895
_reflns_number_gt                5553
_reflns_number_total             6554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2011951
_cod_database_fobs_code          2011951