<i>N</i>,<i>N</i>'-Carbonylbis(<small>L</small>-phenylalanine ethyl ester)
Ala, P.; Asante-Appiah, E.; Chan, W. W.; Yang, D. S. C.; Acta Crystallographica Section C 50 (1994) 1830–1832; doi:10.1107/S0108270194000028

data_2010153
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Carbonylbis(<small>L</small>-phenylalanine ethyl
 ester)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1830
_journal_page_last               1832
_journal_paper_doi               10.1107/S0108270194000028
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C23 H28 N2 O5'
_chemical_formula_sum            'C23 H28 N2 O5'
_chemical_formula_weight         412.48
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 124.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   20.093(4)
_cell_length_b                   4.897(2)
_cell_length_c                   13.808(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      25.05
_cell_volume                     1125.6(6)
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            991
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       'secondary, 0.50077E-4'
_refine_ls_extinction_method     'MITHRIL (Gilmore, 1984)'
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         808
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          808
_reflns_number_total             960
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1060.cif
_cod_data_source_block           br1060_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1125.6
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2010153