A leaning amine-ketone dyad with a nonconjugated linker: solvatofluorochromism and dual fluorescence associated with intramolecular charge transfer.
Kuramoto, Yutaro; Nakagiri, Takanobu; Matsui, Yasunori; Ohta, Eisuke; Ogaki, Takuya; Ikeda, Hiroshi; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 17 (2018) 1157–1168; doi:10.1039/c7pp00453b

data_1549701
_publ_section_title
;
 A leaning amine-ketone dyad with a nonconjugated linker:
 solvatofluorochromism and dual fluorescence associated with
 intramolecular charge transfer.
;
_journal_issue                   9
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1157
_journal_page_last               1168
_journal_paper_doi               10.1039/c7pp00453b
_journal_volume                  17
_journal_year                    2018
_chemical_formula_sum            'C34 H30 Cl N O'
_chemical_formula_weight         504.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-17 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5515(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6998(6)
_cell_length_b                   20.0864(13)
_cell_length_c                   13.8561(9)
_cell_measurement_reflns_used    11088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      5.99
_cell_volume                     2574.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24938
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8428
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.032(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   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1243P)^2^+0.4964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2827
_reflns_number_gt                2871
_reflns_number_total             5855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7pp00453b2.cif
_cod_data_source_block           ydkr
_cod_depositor_comments          'Adding full bibliography for 1549701.cif.'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1549701