Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods
Koenig, Matthias; Bottari, Giovanni; Brancato, Giuseppe; Barone, Vincenzo; Guldi, Dirk M.; Torres, Tomás; Chemical Science 4 (2013) 2502–; doi:10.1039/c3sc50290b

data_1514648
_publ_section_title
;
 Unraveling the peculiar modus operandi of a new class of solvatochromic
 fluorescent molecular rotors by spectroscopic and quantum mechanical
 methods
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2502
_journal_paper_doi               10.1039/c3sc50290b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C20.5 H13 Cl N3'
_chemical_formula_weight         336.79
_chemical_name_common            DPAP
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                94.129(5)
_cell_angle_beta                 99.175(4)
_cell_angle_gamma                114.976(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1851(4)
_cell_length_b                   8.5344(5)
_cell_length_c                   13.5521(9)
_cell_measurement_temperature    100.(2)
_cell_volume                     836.84(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9154
_diffrn_reflns_theta_full        67.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.646
_refine_diff_density_min         -1.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0847P)^2^+1.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                2520
_reflns_number_total             2854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc50290b.txt
_cod_data_source_block           I
_cod_original_cell_volume        836.84(8)
_cod_original_formula_sum        'C20.50 H13 Cl N3'
_cod_database_code               1514648