Conformationally-flexible and moderately electron-donating units-installed D‒A‒D triad enabling multicolor-changing mechanochromic luminescence, TADF and room-temperature phosphorescence
Takeda, Youhei; Kaihara, Takahito; Okazaki, Masato; Higginbotham, Heather; Data, Przemyslaw; Tohnai, Norimitsu; Minakata, Satoshi; Chemical Communications  (2018) –; doi:10.1039/C8CC02365D

data_7121701
_publ_section_title
;
 Conformationally-flexible and moderately electron-donating
 units-installed D--A--D triad enabling multicolor-changing mechanochromic
 luminescence, TADF and room-temperature phosphorescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC02365D
_journal_year                    2018
_chemical_formula_moiety         'C62 H48 N4 P2 S2'
_chemical_formula_sum            'C62 H48 N4 P2 S2'
_chemical_formula_weight         975.16
_chemical_melting_point          321
_chemical_name_systematic
'5,5'-(dibenzo[a,j]phenazine-3,11-diyl)bis(10-mesityl-5H-phenophosphazinine 10-sulfide)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-03-19 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.7603
_cell_length_b                   31.7603
_cell_length_c                   11.0024
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    93
_cell_measurement_theta_max      61.49
_cell_measurement_theta_min      4.27
_cell_volume                     11098.304
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.455
_diffrn_reflns_theta_min         2.783
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Single crystal to single crystal transition by evacuating under vacuum the single crystals grown from chloroform/n-hexane.'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.37
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     287
_refine_ls_number_reflns         10944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4462
_refine_ls_R_factor_gt           0.4009
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7201
_refine_ls_wR_factor_ref         0.7411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5818
_reflns_number_total             10944
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc02365d2.cif
_cod_data_source_block           1_apo
_cod_original_cell_volume        11098.3041
_cod_database_code               7121701
_shelx_res_checksum              99470