How does the interplay between bromine substitution at bay area and bulky substituents at imide position influence the photophysical properties of perylene diimides?
Shao, Yu; Zhang, Xinlin; Liang, Kai; Wang, Jing; Lin, Yuejian; Yang, Shuguang; Zhang, Wen-Bin; Zhu, Meifang; Sun, Bin; RSC Adv. 7 (2017) 16155–; doi:10.1039/C7RA00779E

data_7227848
_publ_section_title
;
 How does the interplay between bromine substitution at bay area and bulky
 substituents at imide position influence the photophysical properties of
 perylene diimides?
;
_journal_issue                   26
_journal_name_full               'RSC Adv.'
_journal_page_first              16155
_journal_paper_doi               10.1039/C7RA00779E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C86 H144 Br2 N2 O28 Si16'
_chemical_formula_weight         2263.28
_chemical_properties_physical    ', Efflorescent'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.569(3)
_cell_angle_beta                 98.988(3)
_cell_angle_gamma                90.655(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1395(19)
_cell_length_b                   21.597(4)
_cell_length_c                   24.323(4)
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.32
_cell_volume                     5773.0(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40710
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.239
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'solvent diffusion'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_platon_squeeze_details          ' '
_refine_diff_density_max         2.507
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         24993
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1814P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12267
_reflns_number_total             24993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra00779e2.cif
_cod_data_source_block           mo_40717a
_cod_original_cell_volume        5773.2(17)
_cod_database_code               7227848
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-2
_shelx_res_checksum              75476