Crystal Structures and Emission Properties of the BF2 Complex 1-Phenyl-3-(3,5-dimethoxyphenyl)-propane-1,3-dione: Multiple Chromisms, Aggregation- or Crystallization-Induced Emission, and the Self-Assembly Effect.
Galer, Petra; Korošec, Romana C; Vidmar, Maja; Sket, Boris; Journal of the American Chemical Society 136 (2014) 7383–7394; doi:10.1021/ja501977a

data_4121821
_publ_section_title
;
 Crystal Structures and Emission Properties of the BF2 Complex
 1-Phenyl-3-(3,5-dimethoxyphenyl)-propane-1,3-dione: Multiple Chromisms,
 Aggregation- or Crystallization-Induced Emission, and the Self-Assembly
 Effect.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7383
_journal_page_last               7394
_journal_paper_doi               10.1021/ja501977a
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C17 H15 B F2 O4'
_chemical_formula_sum            'C17 H15 B F2 O4'
_chemical_formula_weight         332.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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                75.349(2)
_cell_angle_beta                 88.759(2)
_cell_angle_gamma                85.077(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4698(2)
_cell_length_b                   7.4840(3)
_cell_length_c                   14.4041(5)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     776.19(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997)
and Mercury 3.1 (C. F. Macrae et al., 2008)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and
Encifer 1.4 (F. H. Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5645
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinovski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.71(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1021P)^2^+0.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                2631
_reflns_number_total             3506
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja501977a_si_002.cif
_cod_data_source_block           PolymorphA
_cod_depositor_comments
'Adding full bibliography for 4121820--4121821.cif.'
_cod_database_code               4121821
_shelx_hkl_checksum              27132