Nickel boryl complexes and nickel-catalyzed alkyne borylation.
Tendera, Lukas; Fantuzzi, Felipe; Marder, Todd B.; Radius, Udo; Chemical science 14 (2023) 2215–2228; doi:10.1039/d2sc04690c

data_1568344
_publ_section_title
;
 Nickel boryl complexes and nickel-catalyzed alkyne borylation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2215
_journal_page_last               2228
_journal_paper_doi               10.1039/d2sc04690c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H22 B4 O8, 0.5(C6 H6)'
_chemical_formula_sum            'C31 H25 B4 O8'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2022-08-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
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_cell_measurement_temperature    100.00(10)
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_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
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_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.914
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.298
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.313
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_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.451
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_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5723
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0552P)^2^+0.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5276
_reflns_number_total             5723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04690c2.cif
_cod_data_source_block           compound_8a
_cod_depositor_comments
'Adding full bibliography for 1568336--1568351.cif.'
_cod_database_code               1568344
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97157
_shelx_hkl_checksum              18852