Highly photostable luminescent open-shell (3,5-dihalo-4-pyridyl)bis(2,4,6-trichlorophenyl)methyl radicals: significant effects of halogen atoms on their photophysical and photochemical properties
Hattori, Yohei; Kusamoto, Tetsuro; Nishihara, Hiroshi; RSC Adv. 5 (2015) 64802–; doi:10.1039/C5RA14268G

data_7221686
_publ_section_title
;
 Highly photostable luminescent open-shell
 (3,5-dihalo-4-pyridyl)bis(2,4,6-trichlorophenyl)methyl radicals:
 significant effects of halogen atoms on their photophysical and
 photochemical properties
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              64802
_journal_paper_doi               10.1039/C5RA14268G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C18 H6 Br2 Cl6 N'
_chemical_formula_sum            'C18 H6 Br2 Cl6 N'
_chemical_formula_weight         608.78
_chemical_name_systematic
'(3,5-dibromo-4-pyridyl)bis(2,4,6-trichlorophenyl)methyl radical '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-04-10 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                81.516(11)
_cell_angle_beta                 88.763(14)
_cell_angle_gamma                87.731(14)
_cell_formula_units_Z            2
_cell_length_a                   7.461(4)
_cell_length_b                   10.846(6)
_cell_length_c                   12.660(7)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.16
_cell_volume                     1012.3(10)
_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 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0591
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6357
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone, water'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.250
_refine_diff_density_min         -1.540
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     12
_refine_ls_R_factor_gt           0.1517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1119P)^2^+112.7973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4232
_reflns_number_gt                2883
_reflns_number_total             3547
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra14268g2.cif
_cod_data_source_block           141023Br2PyBTM
_cod_original_cell_volume        1012.4(9)
_cod_database_code               7221686