NHC induced radical formation <i>via</i> homolytic cleavage of B-B bonds and its role in organic reactions.
Kuehn, Laura; Zapf, Ludwig; Werner, Luis; Stang, Martin; Würtemberger-Pietsch, Sabrina; Krummenacher, Ivo; Braunschweig, Holger; Lacôte, Emmanuel; Marder, Todd B.; Radius, Udo; Chemical science 13 (2022) 8321–8333; doi:10.1039/d2sc02096c

data_1567081
_publ_section_title
;
 NHC induced radical formation <i>via</i> homolytic cleavage of B-B bonds
 and its role in organic reactions.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              8321
_journal_page_last               8333
_journal_paper_doi               10.1039/d2sc02096c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C20 H36 B I N4 O2'
_chemical_formula_sum            'C20 H36 B I N4 O2'
_chemical_formula_weight         502.24
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0379
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26822
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_min         3.091
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
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_exptl_crystal_size_mid          0.195
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_refine_diff_density_max         0.889
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_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5002
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_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0581P)^2^+2.4580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4539
_reflns_number_total             5002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02096c2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 1567080--1567081.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1567081
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_oxdiff_exptl_absorpt_empirical_full_max 2.432
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              84984
_shelx_hkl_checksum              66775