An exceptionally long-lived triplet state of red light-absorbing compact phenothiazine-styrylBodipy electron donor/acceptor dyads: a better alternative to the heavy atom-effect?
Hou, Yuqi; Liu, Qingyun; Zhao, Jianzhang; Chemical communications (Cambridge, England) 56 (2020) 1721–1724; doi:10.1039/c9cc09058d

data_7125717
_publ_section_title
;
 An exceptionally long-lived triplet state of red light-absorbing compact
 phenothiazine-styrylBodipy electron donor/acceptor dyads: a better
 alternative to the heavy atom-effect?
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1721
_journal_page_last               1724
_journal_paper_doi               10.1039/c9cc09058d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C43 H40 B F2 N3 O S'
_chemical_formula_weight         695.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-20 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.320(4)
_cell_length_b                   16.5482(18)
_cell_length_c                   16.796(2)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.28
_cell_volume                     7871.8(16)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.432
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   0.959
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8950
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_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3812
_refine_ls_wR_factor_ref         0.4301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4426
_reflns_number_total             8950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09058d2.cif
_cod_data_source_block           ZHL
_cod_depositor_comments
'Adding full bibliography for 7125717--7125718.cif.'
_cod_original_cell_volume        7872.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125717
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              80797