Excited state kinetics of anthracene-bridge-aniline intramolecular exciplexes.
Thyrhaug, Erling; Hammershøj, Peter; Kjær, Kasper S; Sørensen, Thomas Just; Harrit, Niels H.; Nielsen, Martin M.; Bechgaard, Klaus; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 13 (2014) 1093–1105; doi:10.1039/c4pp00073k

data_1516336
_publ_section_title
;
 Excited state kinetics of anthracene-bridge-aniline intramolecular
 exciplexes.
;
_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              1093
_journal_page_last               1105
_journal_paper_doi               10.1039/c4pp00073k
_journal_volume                  13
_journal_year                    2014
_chemical_formula_moiety         'C24 H21 Cl2 N'
_chemical_formula_sum            'C24 H21 Cl2 N'
_chemical_formula_weight         394.34
_chemical_melting_point          130
_chemical_name_common
4-Chloro-N-(3-(10-chloroanthracen-9-yl)propyl)-N-methylbenzenamine
_chemical_name_systematic
;
4-Chloro-N-(3-(10-chloroanthracen-9-yl)propyl)-N-methylbenzenamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                90.00(7)
_cell_angle_beta                 90.00(6)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   8.090(4)
_cell_length_b                   9.054(9)
_cell_length_c                   27.394(11)
_cell_measurement_reflns_used    18712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      1.49
_cell_volume                     2007(2)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'EvalCCD (duisenbeg, 2003)'
_computing_data_reduction        'EvalCCD (Duisenberg, 2003)'
_computing_molecular_graphics    mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.694
_diffrn_measured_fraction_theta_max 0.694
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14689
_diffrn_reflns_theta_full        17.74
_diffrn_reflns_theta_max         17.74
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ethylacetate
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.530
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                1645
_reflns_number_total             1824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4pp00073k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1516334--1516338.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516336