Exciplex-like emission from a closely-spaced, orthogonally-sited anthracenyl-boron dipyrromethene (Bodipy) molecular dyad.
Benniston, Andrew C.; Harriman, Anthony; Whittle, Victoria L.; Zelzer, Mischa; Harrington, Ross W.; Clegg, William; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 9 (2010) 1009–1017; doi:10.1039/c0pp00039f

data_1515919
_publ_section_title
;
 Exciplex-like emission from a closely-spaced, orthogonally-sited
 anthracenyl-boron dipyrromethene (Bodipy) molecular dyad.
;
_journal_issue                   7
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1009
_journal_page_last               1017
_journal_paper_doi               10.1039/c0pp00039f
_journal_volume                  9
_journal_year                    2010
_chemical_formula_moiety         'C23 H15 B F2 N2'
_chemical_formula_sum            'C23 H15 B F2 N2'
_chemical_formula_weight         368.18
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0065(7)
_cell_length_b                   12.4226(6)
_cell_length_c                   21.8351(11)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4238
_cell_measurement_theta_min      2.9363
_cell_volume                     3528.0(3)
_computing_cell_refinement
;
'Tue Apr 28 13:45:08 2009'
;
_computing_data_collection
;
'Tue Apr 28 13:45:08 2009'
;
_computing_data_reduction
;
'Tue Apr 28 13:45:08 2009'
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13782
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Tue Apr 28 13:45:08 2009'
;
_exptl_crystal_colour            red/green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2840
_reflns_number_total             4207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0pp00039f.txt
_cod_data_source_block           acb70a
_cod_database_code               1515919