Aromatic δ-Peptides
Hua Jiang; Jean-Michel Léger; Ivan Huc; Journal of the American Chemical Society 125 (2003) 3448–3449; doi:10.1021/ja029887k

data_4113589
_publ_section_title
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 Aromatic \d-Peptides
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3448
_journal_page_last               3449
_journal_paper_doi               10.1021/ja029887k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C119.6 H134.7 Cl1.1 N16 O26.6'
_chemical_formula_weight         2260.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.711(2)
_cell_length_b                   18.829(2)
_cell_length_c                   30.085(2)
_cell_measurement_temperature    296(2)
_cell_volume                     26275(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34251
_diffrn_reflns_theta_max         21.04
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   'semi-empirical method scalepack'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             9566
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.082
_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   0.997
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         13905
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_obs          0.1373
_refine_ls_shift/esd_max         2.547
_refine_ls_shift/esd_mean        0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.3534P)^2^+28.7708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5130
_refine_ls_wR_factor_obs         0.3791
_reflns_number_observed          6719
_reflns_number_total             13956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029887ksi20021223_102852.cif
_cod_data_source_block           jml
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3534P)^2^+28.7708P] 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^)+(0.3534P)^2^+28.7708P] 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        26274.8(35)
_cod_database_code               4113589