Development of NIR emissive fully-fused bisboron complexes with π-conjugated systems including multiple azo groups.
Nakamura, Masashi; Gon, Masayuki; Natsuda, Shin-Ichiro; Tamai, Yasunari; Ohkita, Hideo; Tanaka, Kazuo; Chujo, Yoshiki; Dalton transactions (Cambridge, England : 2003) 51 (2021) 74–84; doi:10.1039/d1dt03652a

data_7708873
_publ_section_title
;
 Development of NIR emissive fully-fused bisboron complexes with
 \p-conjugated systems including multiple azo groups.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              74
_journal_page_last               84
_journal_paper_doi               10.1039/d1dt03652a
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C40 H48 B2 F2 N4 O4'
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_audit_update_record
;
2021-11-14 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
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'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      143(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
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_exptl_absorpt_correction_T_min  0.848
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_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.314
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.3152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3022
_reflns_number_total             4094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03652a2.cif
_cod_data_source_block           anti-B2n
_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.

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' 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 7708873--7708874.cif.
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7708873
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