Amino acid derivatives of perylenediimide and their N-HO peptide bond dipoles-templated solid state assembly into stacks.
Lemouchi, Cyprien; Simonov, Sergey; Zorina, Leokadiya; Gautier, Christelle; Hudhomme, Piétrick; Batail, Patrick; Organic & biomolecular chemistry 9 (2011) 8096–8101; doi:10.1039/c1ob06213a

data_7152089
_publ_section_title
;
 Amino acid derivatives of perylenediimide and their N-HO peptide bond
 dipoles-templated solid state assembly into stacks.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8096
_journal_page_last               8101
_journal_paper_doi               10.1039/c1ob06213a
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H36 Cl4 N4 O10'
_chemical_formula_sum            'C42 H36 Cl4 N4 O10'
_chemical_formula_weight         898.55
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.019(2)
_cell_length_b                   16.372(3)
_cell_length_c                   49.573(9)
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     8132(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'combined \f and \w-scans'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            44150
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+15.7054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                7584
_reflns_number_total             11623
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ob06213a.txt
_cod_data_source_block           PDI-Cl4-[Gly-Val(OEt)]2-150K
_cod_database_code               7152089