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_8000471
_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_sum            'C42 H28 F4'
_chemical_formula_weight         608.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.93(3)
_cell_angle_beta                 85.60(3)
_cell_angle_gamma                73.85(3)
_cell_formula_units_Z            2
_cell_length_a                   11.952(2)
_cell_length_b                   12.348(3)
_cell_length_c                   13.306(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1692.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.904
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.65252
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.6156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                6230
_reflns_number_total             7024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02917_si_001.cif
_cod_data_source_block           bdfva
_cod_original_cell_volume        1691.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000471