Bay-Substitution Effect of Perylene Diimides on Supramolecular Chirality and Optoelectronic Properties of Their Self-Assembled Nanostructures.
Shang, Xiaobo; Ahn, Jaeyong; Lee, Jeong Hyeon; Kim, Jin Chul; Ohtsu, Hiroyoshi; Choi, Wanuk; Song, Inho; Kwak, Sang Kyu; Oh, Joon Hak; ACS applied materials & interfaces 13 (2021) 12278–12285; doi:10.1021/acsami.0c23138

data_4518538
_publ_section_title
;
 Bay-Substitution Effect of Perylene Diimides on Supramolecular Chirality
 and Optoelectronic Properties of Their Self-Assembled Nanostructures.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              12278
_journal_page_last               12285
_journal_paper_doi               10.1021/acsami.0c23138
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C40.5 H24.75 Br2 Cl0.75 N2 O4'
_chemical_formula_weight         789.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1830(16)
_cell_length_b                   22.095(4)
_cell_length_c                   17.827(4)
_cell_measurement_reflns_used    42833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.874
_cell_measurement_theta_min      1.466
_cell_volume                     3148.8(12)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29705
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.874
_diffrn_reflns_theta_min         1.466
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.305
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Flack x determined using 6152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         17889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+3.6446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                15834
_reflns_number_total             17889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c23138_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518537--4518539.cif.
;
_cod_original_cell_volume        3148.8(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C40.50 H24.75 Br2 Cl0.75 N2 O4'
_cod_database_code               4518538
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.786
_shelxl_version_number           2014-3
_shelx_res_checksum              33753
_shelx_hkl_checksum              65583