Exciplex ensemble modulated by excitation mode in intramolecular charge-transfer dyad: effects of temperature, solvent polarity, and wavelength on photochemistry and photophysics of tethered naphthalene-dicyanoethene system.
Aoki, Yoshiaki; Matsuki, Nobuo; Mori, Tadashi; Ikeda, Hiroshi; Inoue, Yoshihisa; Organic letters 16 (2014) 4888–4891; doi:10.1021/ol502394g

data_1517902
_publ_section_title
;
 Exciplex ensemble modulated by excitation mode in intramolecular
 charge-transfer dyad: effects of temperature, solvent polarity, and
 wavelength on photochemistry and photophysics of tethered
 naphthalene-dicyanoethene system.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4888
_journal_page_last               4891
_journal_paper_doi               10.1021/ol502394g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C17 H14 N2'
_chemical_formula_sum            'C17 H14 N2'
_chemical_formula_weight         246.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.9989(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.21223(17)
_cell_length_b                   14.5512(3)
_cell_length_c                   10.45244(19)
_cell_measurement_reflns_used    15259
_cell_measurement_temperature    213
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.04
_cell_volume                     1390.70(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0661
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       12
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_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.23
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_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
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_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1904
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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