Solid-state conformations of oligopeptides possessing an -(Aib-ΔZPhe)2- segment†
Inai, Yoshihito; Oshikawa, Tatsuo; Yamashita, Mitsuji; Hirabayashi, Tadamichi; Ashitaka, Satoru; Journal of the Chemical Society, Perkin Transactions 2  (2001) 892–; doi:10.1039/b100774m

data_7216947
_publ_section_title
;
 Solid-state conformations of oligopeptides possessing an -(Aib-\DZPhe)2-
 segment&#x2020;
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              892
_journal_paper_doi               10.1039/b100774m
_journal_year                    2001
_chemical_compound_source        ' Synthesis by Inai, et al. '
_chemical_formula_moiety         'C41 H54 N6 O9 '
_chemical_formula_sum            'C41 H54 N6 O9'
_chemical_formula_weight         774.91
_chemical_name_common            ' Boc-L-Pro-(Aib-\d^Z^Phe)~2~-Aib-OMe'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Wed Apr 27 08:41:31 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.099(3)
_cell_length_b                   19.789(2)
_cell_length_c                   11.980(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      26.8
_cell_volume                     4527.8(11)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01695
_diffrn_orient_matrix_UB_12      -0.01418
_diffrn_orient_matrix_UB_13      -0.07543
_diffrn_orient_matrix_UB_21      -0.02522
_diffrn_orient_matrix_UB_22      -0.04401
_diffrn_orient_matrix_UB_23      0.00817
_diffrn_orient_matrix_UB_31      -0.04264
_diffrn_orient_matrix_UB_32      0.02039
_diffrn_orient_matrix_UB_33      -0.03481
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.338
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3798
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_standards_decay_%        0.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1656.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.96
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.13
_refine_ls_abs_structure_Flack   0(1)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.973
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.973
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_obs          0.1177
_refine_ls_shift/esd_max         1.5430
_refine_ls_shift/esd_mean        0.1370
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3287
_reflns_number_observed          2114
_reflns_number_total             3797
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b100774m.txt
_cod_data_source_block
(peptide_2:_Boc-L-Pro-(Aib-\d^Z^Phe)~2~-Aib-OMe)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.1000P)^2^+0.0000P] 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^) +
(0.1000P)^2^+0.0000P] 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        4527.8(9)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C41 H54 N6 O9 '
_cod_database_code               7216947