Contribution of radiative rate constants to crystallization-induced emission enhancement in boron-fused azobenzene complexes.
Nakamura, Masashi; Gon, Masayuki; Tanaka, Kazuo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1079–1086; doi:10.1039/d4dt02458c

data_7717508
_publ_section_title
;
 Contribution of radiative rate constants to crystallization-induced
 emission enhancement in boron-fused azobenzene complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1079
_journal_page_last               1086
_journal_paper_doi               10.1039/d4dt02458c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C12 H6 B Br2 F N2 O2'
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_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.975
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_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.975
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       Plate
_exptl_crystal_F_000             384
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2074
_reflns_number_total             2802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02458c2.cif
_cod_data_source_block           BAz-Br
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717506--7717509.cif.
;
_cod_database_code               7717508
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              89859
_shelx_hkl_checksum              80012