A switchable self-assembling and disassembling chiral system based on a porphyrin-substituted phenylalanine-phenylalanine motif
Georgios Charalambidis; Evangelos Georgilis; Manas K. Panda; Christopher E. Anson; Annie K. Powell; Stephen Doyle; David Moss; Tobias Jochum; Peter N. Horton; Simon J. Coles; Mathieu Linares; David Beljonne; Jean-Valere Naubron; Jonas Conradt; Heinz Kalt; Anna Mitraki; Athanassios G. Coutsolelos; Teodor Silviu Balaban; Nature Communications 7 (2016) 12657–; doi:10.1038/ncomms12657

data_1547982
_publ_section_title
;
 A switchable self-assembling and disassembling chiral system based on a
 porphyrin-substituted phenylalanine-phenylalanine motif
;
_journal_name_full               'Nature Communications'
_journal_page_first              12657
_journal_paper_doi               10.1038/ncomms12657
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C77 H59 N7 O4'
_chemical_formula_weight         1146.31
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.65(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.43(3)
_cell_length_b                   10.012(15)
_cell_length_c                   44.30(9)
_cell_measurement_temperature    100(2)
_cell_volume                     7252(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_sigmaI/netI    0.3495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20008
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.586
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         17270
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.584
_refine_ls_R_factor_all          0.5577
_refine_ls_R_factor_gt           0.3323
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.5374
_refine_ls_wR_factor_ref         0.6531
_reflns_number_gt                3331
_reflns_number_total             17270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms12657-s2.cif
_cod_data_source_block           por_fmoc
_cod_original_cell_volume        7252(23)
_cod_database_code               1547982