Self-assembly of benzophenone-diphenylalanine conjugate into a nanostructured photocatalyst.
Adorinni, Simone; Goti, Giulio; Rizzo, Lorenzo; Grassi, Federica; Kralj, Slavko; Matroodi, Fatima; Natali, Mirco; De Zorzi, Rita; Marchesan, Silvia; Dell'Amico, Luca; Chemical communications (Cambridge, England) 59 (2023) 7619–7622; doi:10.1039/d3cc01673k

data_7131707
_publ_section_title
;
 Self-assembly of benzophenone-diphenylalanine conjugate into a
 nanostructured photocatalyst.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7619
_journal_page_last               7622
_journal_paper_doi               10.1039/d3cc01673k
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C32 H28 N2 O5'
_chemical_formula_sum            'C32 H28 N2 O5'
_chemical_formula_weight         520.56
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-03-20T09:42:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9250(10)
_cell_length_b                   21.683(4)
_cell_length_c                   24.350(5)
_cell_measurement_reflns_used    11998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.905
_cell_measurement_theta_min      1.85
_cell_measurement_wavelength     0.7
_cell_volume                     2600.3(9)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus 2M detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Huber 4-circles kappa goniometer'
_diffrn_measurement_device_type  'Single axis'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11998
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.905
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'Elettra BL XRD1'
_diffrn_source_type              Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -3.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2266
_reflns_Friedel_coverage         0.68
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                2669
_reflns_number_total             4974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01673k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7131707.cif.'
_cod_database_code               7131707
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              16820
_shelx_hkl_checksum              13269