Hierarchical Self-Assembly of Aminopyrazole Peptides into Nanorosettes in Water
Petra Rzepecki; Katrin Hochdörffer; Torsten Schaller; Jan Zienau; Klaus Harms; Christian Ochsenfeld; Xiulan Xie; Thomas Schrader; Journal of the American Chemical Society 130 (2008) 586–591; doi:10.1021/ja0744807

data_4107280
_publ_contact_author             'Harms, Klaus'
_publ_contact_author_email       harms@chemie.uni-marburg.de
_publ_section_title
;
 Hierarchical Self-Assembly of Aminopyrazole Peptides into Nanorosettes in
 Water
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              586
_journal_page_last               591
_journal_paper_doi               10.1021/ja0744807
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H44 N9 O9, C2F3O2, 3(C4 H10 O)'
_chemical_formula_sum            'C41 H74 F3 N9 O14'
_chemical_formula_weight         974.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-02-28T16:01:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.9179(10)
_cell_length_b                   30.9179(10)
_cell_length_c                   35.2839(15)
_cell_measurement_reflns_used    56521
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      1.5
_cell_volume                     29209.7(18)
_computing_cell_refinement       'STOE XAREA'
_computing_data_collection       'STOE XAREA'
_computing_data_reduction        'STOE XAREA'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2002'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            63567
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9396
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                5650
_reflns_number_total             11252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0744807rom20070619_014355.cif
_cod_data_source_block           4pet45
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               4107280