Synthesis and triplet sensitization of bis(arylselanyl)BOPHYs; potential application in triplet–triplet annihilation upconversion
Hasegawa, Ryohei; Iwakiri, Shinji; Kubo, Yuji; New Journal of Chemistry 45 (2021) 6091–6099; doi:10.1039/D1NJ00721A

data_7060457
_publ_section_title
;
 Synthesis and triplet sensitization of bis(arylselanyl)BOPHYs; potential
 application in triplet--triplet annihilation upconversion
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6091
_journal_page_last               6099
_journal_paper_doi               10.1039/D1NJ00721A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C26 H24 B2 F4 N4 Se2'
_chemical_formula_weight         648.03
_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   geom
_atom_sites_solution_secondary   isomor
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.3860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0876(11)
_cell_length_b                   5.2205(2)
_cell_length_c                   22.5474(9)
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_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      66.5470
_cell_measurement_theta_min      3.5296
_cell_volume                     2547.39(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9290
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_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.304
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2160
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_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+5.9672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2143
_reflns_number_total             2160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00721a2.cif
_cod_data_source_block           20201204
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060457.cif.
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_cod_database_code               7060457
_shelx_res_checksum              66599