Single electron reduction of NHC-CO<sub>2</sub>-borane compounds.
Morales, Agustín; Gonçalves, Caroline; Sournia-Saquet, Alix; Vendier, Laure; Lledós, Agustí; Baslé, Olivier; Bontemps, Sébastien; Chemical science 15 (2024) 3165–3173; doi:10.1039/d3sc06325a

data_1570813
_publ_section_title
;
 Single electron reduction of NHC-CO<sub>2</sub>-borane compounds.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3165
_journal_page_last               3173
_journal_paper_doi               10.1039/d3sc06325a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C50 H51 B F15 K N O4'
_chemical_formula_sum            'C50 H51 B F15 K N O4'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.7780
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.811
_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 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
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_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.000103(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+15.0349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8225
_reflns_number_total             9377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06325a3.cif
_cod_data_source_block           AMA244B
_cod_depositor_comments
'Adding full bibliography for 1570813--1570816.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1570813
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              79240
_shelx_hkl_checksum              17434
_shelx_fab_checksum              46748