<i>N</i>-(<i>tert</i>-Butoxycarbonylglycyl-α,β-dehydrophenylalanylglycylphenylalanyl)-4-nitroaniline
Ejsmont, Krzysztof; Makowski, Maciej; Zaleski, Jacek; Acta Crystallographica Section C 57 (2001) 205–207; doi:10.1107/S0108270100017753

data_2011758
_publ_section_title
<i>N</i>-(<i>tert</i>-Butoxycarbonylglycyl-\a,\b-dehydrophenylalanylglycylphenylalanyl)-4-nitroaniline
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1107/S0108270100017753
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C33 H36 N6 O8'
_chemical_formula_sum            'C33 H36 N6 O8'
_chemical_formula_weight         644.68
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                70.00(3)
_cell_angle_beta                 86.37(3)
_cell_angle_gamma                76.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.328(2)
_cell_length_b                   11.605(2)
_cell_length_c                   14.796(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1617.9(7)
_computing_cell_refinement       'KUMA Diffraction Software'
_computing_data_collection       'KUMA Diffraction Software (KUMA, 1998)'
_computing_data_reduction        'KUMA Diffraction Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 199b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full .906
_diffrn_measured_fraction_theta_max .906
_diffrn_measurement_device_type  'KUMA KM--4'
_diffrn_measurement_method       '\w scans'
_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  .0293
_diffrn_reflns_av_sigmaI/netI    .0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11299
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        .34
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .267
_refine_diff_density_min         -.365
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .0375
_refine_ls_R_factor_gt           .0319
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1053
_reflns_number_gt                5429
_reflns_number_total             5804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1118.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.1142P] 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^)+(0.0814P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1617.9(5)
_cod_database_code               2011758
_cod_database_fobs_code          2011758