A luminescent organic radical with two pyridyl groups: high photostability and dual stimuli-responsive properties, with theoretical analyses of photophysical processes.
Kimura, Shun; Tanushi, Akira; Kusamoto, Tetsuro; Kochi, Shuntaro; Sato, Tohru; Nishihara, Hiroshi; Chemical science 9 (2018) 1996–2007; doi:10.1039/c7sc04034b

data_1548770
_publ_section_title
;
 A luminescent organic radical with two pyridyl groups: high
 photostability and dual stimuli-responsive properties, with theoretical
 analyses of photophysical processes.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1996
_journal_page_last               2007
_journal_paper_doi               10.1039/c7sc04034b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C17 H6 Cl7 N2'
_chemical_formula_sum            'C17 H6 Cl7 N2'
_chemical_formula_weight         486.42
_chemical_name_systematic
'bis(3,5-dichloro-4-pyridyl)(2,4,6-trichlorophenyl)methyl radical '
_chemical_properties_physical    ', Light-sensitive'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_update_record
;
2017-07-03 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.5165(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7015(13)
_cell_length_b                   14.840(3)
_cell_length_c                   14.860(3)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     1848.9(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14405
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             964.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                3601
_reflns_number_total             4208
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7sc04034b2.cif
_cod_data_source_block           bisPyTM
_cod_depositor_comments          'Adding full bibliography for 1548770.cif.'
_cod_original_cell_volume        1848.9(5)
_cod_database_code               1548770