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_7059868
_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         'C324 H432 Cu179.02 N24'
_chemical_formula_sum            'C324 H432 Cu179.02 N24'
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_space_group_name_Hall           '-P 2yn'
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;
2020-06-05 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
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;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
;
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 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
;
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 CrysAlisPro 1.171.40.35a (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'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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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            'metallic black'
_exptl_crystal_density_diffrn    2.428
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_exptl_crystal_F_000             15471
_exptl_crystal_recrystallization_method
;
 From a solution in Et2O layered with n-pentane at rt.
;
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.054
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_refine_ls_R_factor_gt           0.0520
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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^)+(0.0789P)^2^+26.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31835
_reflns_number_total             45979
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           wo12ck
_cod_depositor_comments
'Adding full bibliography for 7059863--7059868.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
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