Highly Fluorescent Molecularly Insulated Perylene Diimides: Effect of Concentration on Photophysical Properties
Zhang, Bolong; Soleimaninejad, Hamid; Jones, David J.; White, Jonathan M.; Ghiggino, Kenneth P.; Smith, Trevor A.; Wong, Wallace W. H.; Chemistry of Materials 29 (2017) 8395–; doi:10.1021/acs.chemmater.7b02968

data_4002849
_publ_section_title
;
 Highly Fluorescent Molecularly Insulated Perylene Diimides: Effect of
 Concentration on Photophysical Properties
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8395
_journal_paper_doi               10.1021/acs.chemmater.7b02968
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C136 H100 N4 O8'
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_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            2
_cell_length_a                   16.945(3)
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_computing_cell_refinement       'XDS (Kabsch 1993)'
_computing_data_collection       ASGUI
_computing_data_reduction        'XDS (Kabsch 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  'Dectris Tiger 16M'
_diffrn_measurement_method       'Phi scan'
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_diffrn_reflns_av_R_equivalents  0.0606
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_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.727
_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.179
_diffrn_reflns_theta_min         1.367
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       'trianglular plate'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.449
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0694
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1458P)^2^+0.9357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24017
_reflns_number_total             28667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b02968_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4002848--4002849.cif.'
_cod_database_code               4002849
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Bolong Zhang from book 4 z-40'
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_shelx_fab_checksum              1626