CO and CS bond activation by an annulated 1,4,2-diazaborole.
Pattathil, Vignesh; Pranckevicius, Conor; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8169–8173; doi:10.1039/d5dt00642b

data_7718537
_publ_section_title
;
 C&#xe001;O and C&#xe001;S bond activation by an annulated
 1,4,2-diazaborole.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8169
_journal_page_last               8173
_journal_paper_doi               10.1039/d5dt00642b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C53 H56 B2 N6 S2, 2(C4 H8 O)'
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_audit_update_record
;
2025-03-15 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_theta_full        24.953
_diffrn_reflns_theta_max         24.953
_diffrn_reflns_theta_min         2.105
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
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_refine_diff_density_min         -0.596
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_refine_ls_extinction_method     none
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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^)+(0.0361P)^2^+38.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3219
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00642b3.cif
_cod_data_source_block           vpn057_a
_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 7718537--7718543.cif.
;
_cod_original_cell_volume        5425.6(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        '	C61 H72 B2 N6 O2 S2'
_cod_database_code               7718537
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              59660
_shelx_hkl_checksum              39710