Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex: a combined experimental and DFT analysis of the reaction mechanism.
Rossin, Andrea; Bottari, Giovanni; Lozano-Vila, Ana M; Paneque, Margarita; Peruzzini, Maurizio; Rossi, Andrea; Zanobini, Fabrizio; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3533–3541; doi:10.1039/c2dt32273k

data_7022286
_publ_section_title
;
 Catalytic amine-borane dehydrogenation by a PCP-pincer palladium complex:
 a combined experimental and DFT analysis of the reaction mechanism.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3533
_journal_page_last               3541
_journal_paper_doi               10.1039/c2dt32273k
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H45 F6 O1 P3 Pd1'
_chemical_formula_sum            'C24 H45 F6 O P3 Pd'
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_chemical_name_systematic
;
?
;
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Sep 13 2010,14:28:38)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Sep 13 2010,14:28:38)
;
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Sep 13 2010,14:28:38)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.6040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
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_reflns_number_gt                6498
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_cod_data_source_file            c2dt32273k.txt
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_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7022286