Glycyl-<small>L</small>-Leucyl-<small>L</small>-Tyrosine Dihydrate 2-Propanol Solvate
Dalhus, B.; Görbitz, C. H.; Acta Crystallographica Section C 52 (1996) 2087–2090; doi:10.1107/S0108270196002041

data_2005192
_publ_section_title
;
 Glycyl-<small>L</small>-Leucyl-<small>L</small>-Tyrosine Dihydrate
 2-Propanol Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2087
_journal_page_last               2090
_journal_paper_doi               10.1107/S0108270196002041
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H25 N3 O5 , C3 H8 O , 2H2 O'
_chemical_formula_sum            'C20 H37 N3 O8'
_chemical_formula_weight         447.53
_chemical_name_common            Gly-Leu-Tyr
_chemical_name_systematic
;
 Glysyl-L-Leucyl-L-Tyrosin 2 H~2~O 2-propanol
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                84.08(2)
_cell_angle_beta                 83.98(1)
_cell_angle_gamma                75.52(2)
_cell_formula_units_Z            2
_cell_length_a                   9.179(2)
_cell_length_b                   11.104(3)
_cell_length_c                   12.202(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      11.4
_cell_volume                     1193.7(5)
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4220
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        '< 1.8'
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       Block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         4217
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         -0.303
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1300P)^2^+2.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2492
_refine_ls_wR_factor_obs         0.2220
_reflns_number_observed          3240
_reflns_number_total             4220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1338.cif
_cod_data_source_block           gly
_cod_depositor_comments
;
 Removing atoms 'H5D', 'H6D', 'H7D' from disorder group '1' since they had
 full occupancies and did not have alternatives in disorder site '2'.

 Antanas Vaitkus,
 2017-03-26

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-26

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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^)+(0.1300P)^2^+2.2000P] 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^)+(0.1300P)^2^+2.2000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005192