Polymorphism-Dependent Enhanced Emission in Molecular Aggregates: J-Aggregate versus X-Aggregate.
Ma, Suqian; Liu, Yingjie; Zhang, Jibo; Xu, Bin; Tian, Wenjing; The journal of physical chemistry letters 11 (2020) 10504–10510; doi:10.1021/acs.jpclett.0c02917

data_8000472
_publ_section_title
;
 Polymorphism-Dependent Enhanced Emission in Molecular Aggregates:
 J-Aggregate versus X-Aggregate.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              10504
_journal_page_last               10510
_journal_paper_doi               10.1021/acs.jpclett.0c02917
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C42 H26 F4'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_c                   8.5039(17)
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_cell_measurement_theta_min      0.3
_cell_volume                     1509.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  ccd
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_theta_max         27.43
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_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.10
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3375
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_refine_ls_R_factor_all          0.1361
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0639P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02917_si_002.cif
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