Structure of (<i>Z</i>)-<small>L</small>-Pro-<small>D</small>-(αMe)Phe-OH
Valle, G.; Formaggio, F.; Crisma, M.; Toniolo, C.; Kamphuis, J.; Acta Crystallographica Section C 49 (1993) 2003–2005; doi:10.1107/S0108270193004457

data_2001250
_publ_section_title
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 Structure of
 (<i>Z</i>)-<small>L</small>-Pro-<small>D</small>-(\aMe)Phe-OH
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2003
_journal_page_last               2005
_journal_paper_doi               10.1107/S0108270193004457
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H26 N2 O5'
_chemical_formula_weight         410.48
_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           'Cromer (1974) and Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.841(2)
_cell_length_b                   12.947(2)
_cell_length_c                   8.1680(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     2204.0(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3046
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1512
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.073
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0017F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1512
_reflns_number_total             3020
_reflns_observed_criterion       F>=7\s(F)
_cod_data_source_file            cd1011.cif
_cod_data_source_block           cd1011_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0017F^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)+0.0017F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001250