Thermally activated delayed fluorescent phenothiazine–dibenzo[a,j]phenazine–phenothiazine triads exhibiting tricolor-changing mechanochromic luminescence
Okazaki, Masato; Takeda, Youhei; Data, Przemyslaw; Pander, Piotr; Higginbotham, Heather; Monkman, Andrew P.; Minakata, Satoshi; Chem. Sci. 8 (2017) 2677–; doi:10.1039/C6SC04863C

data_1545025
_publ_section_title
;
 Thermally activated delayed fluorescent
 phenothiazine--dibenzo[a,j]phenazine--phenothiazine triads exhibiting
 tricolor-changing mechanochromic luminescence
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2677
_journal_paper_doi               10.1039/C6SC04863C
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C45 H26 Cl N4 S2'
_chemical_formula_sum            'C45 H26 Cl N4 S2'
_chemical_formula_weight         722.30
_chemical_melting_point          573
_chemical_name_systematic
3,11-di(10H-phenothiazin-10-yl)dibenzo[a,j]phenazine
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-06 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.5660(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.0933(6)
_cell_length_b                   8.43900(15)
_cell_length_c                   26.6268(5)
_cell_measurement_reflns_used    29424
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      2.95
_cell_volume                     6730.2(2)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43374
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.488
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2984.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.473
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         21676
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4004
_reflns_number_gt                3847
_reflns_number_total             6159
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6sc04863c2.cif
_cod_data_source_block           PTZ-DBPHZ
_cod_depositor_comments          'Adding full bibliography for 1545025.cif.'
_cod_original_cell_volume        6730.2(3)
_cod_database_code               1545025