Structure of <i>Z</i>-<small>L</small>-(αMe)Phe-(<small>L</small>-Ala)~2~-OMe monohydrate
Valle, G.; Formaggio, F.; Crisma, M.; Toniolo, C.; Kamphuis, J.; Acta Crystallographica Section C 49 (1993) 408–410; doi:10.1107/S0108270192010023

data_2002020
_publ_section_title
;
 Structure of
 <i>Z</i>-<small>L</small>-(\aMe)Phe-(<small>L</small>-Ala)~2~-OMe
 monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              408
_journal_page_last               410
_journal_paper_doi               10.1107/S0108270192010023
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C25 H30 N3 O6,H2 O1'
_chemical_formula_sum            'C25 H32 N3 O7'
_chemical_formula_weight         486.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 111.6(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5180(10)
_cell_length_b                   23.151(3)
_cell_length_c                   7.1120(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1304.0(18)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3447
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2042
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.36
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0027F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          2042
_reflns_number_total             3216
_reflns_observed_criterion       F>=7\s(F)
_cod_data_source_file            cd1012.cif
_cod_data_source_block           cd1012_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0027F^2^]' 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^(F)+0.0027F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1304(2)
_cod_database_code               2002020