Stability and decomposition of copper(i) boryl complexes: [(IDipp)Cu‒Bneop], [(IDipp*)Cu‒Bneop] and copper clusters
Drescher, Wiebke; Borner, Corinna; Kleeberg, Christian; New Journal of Chemistry 45 (2021) 14957–14964; doi:10.1039/D0NJ03166F

data_7059866
_publ_section_title
;
 Stability and decomposition of copper(i) boryl complexes:
 [(IDipp)Cu--Bneop], [(IDipp*)Cu--Bneop] and copper clusters
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14957
_journal_page_last               14964
_journal_paper_doi               10.1039/D0NJ03166F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C74 H66 B Cu N2 O2'
_chemical_formula_sum            'C74 H66 B Cu N2 O2'
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
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;
2020-06-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
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;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
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 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
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 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
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 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
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 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
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 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
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 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
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'XtaLAB Synergy, Single source at home/near, HyPix'
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_diffrn_radiation_type           CuK\a
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       'fragemnt of lath'
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_exptl_crystal_recrystallization_method
;
 Slow evaporation of solution in diethylether at ambient temperature.
;
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.122
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_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0423
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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^)+(0.0538P)^2^+9.0962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11299
_reflns_number_total             12343
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_original_cell_volume        11631.11(16)
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