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_1567080
_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         'C24 H44 B2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C38 H60 B2 N4 O4'
_chemical_formula_weight         658.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.72
_cell_volume                     1853.43(15)
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_computing_data_reduction        'Saint-NT v. 7.23'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  helios
_diffrn_radiation_source         'rotating anode'
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_diffrn_reflns_limit_l_max       16
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0449P)^2^+0.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             3681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc02096c2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__exptl_absorpt_correction_type' was replaced with
'_exptl_absorpt_correction_type'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 1567080--1567081.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567080
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2014/6
_shelx_res_checksum              49487
_shelx_hkl_checksum              56800