(N-Heterocyclic Carbene)2-Pd(0)-Catalyzed Silaboration of Internal and Terminal Alkynes: Scope and Mechanistic Studies
Ansell, Melvyn B.; Spencer, John; Navarro, Oscar; ACS Catalysis 6 (2016) 2192–; doi:10.1021/acscatal.6b00127

data_4513826
_publ_section_title
;
 (N-Heterocyclic Carbene)2-Pd(0)-Catalyzed Silaboration of Internal and
 Terminal Alkynes: Scope and Mechanistic Studies
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2192
_journal_paper_doi               10.1021/acscatal.6b00127
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C30 H46 N4 Pd Si2, C3 H3'
_chemical_formula_sum            'C33 H49 N4 Pd Si2'
_chemical_formula_weight         664.37
_chemical_name_systematic        cis-(ITMe)2Pd(SiMe2Ph)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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;
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omega____ theta____ kappa____ phi______ frames
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  2 omega   38.00   64.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
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  3 omega   40.00  173.00   1.0000   17.5000
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  4 omega  132.00  171.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
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  5 omega   93.00  119.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   40.00  108.00   1.0000   17.5000
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  7 omega   49.00  112.00   1.0000   17.5000
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  8 omega   50.00   76.00   1.0000   17.5000
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  9 omega   50.00  112.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
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 10 omega   39.00   65.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000    0.0000 26

 11 omega   37.00   68.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -30.0000 31

 12 omega   37.00   67.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  -60.0000 30

 13 omega   44.00   76.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  -90.0000 32

 14 omega   41.00   74.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 33

 15 omega   44.00   69.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -180.0000 25

 16 omega   42.00   70.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -36.0000 -158.0000 28

 17 omega   61.00  104.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -       36.7513   57.0000 -180.0000 43

 18 omega   37.00   65.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 28

 19 omega   39.00   66.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   60.0000 27

 20 omega   37.00   68.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   90.0000 31

 21 omega   38.00   68.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  120.0000 30

 22 omega   40.00   66.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000  150.0000 26

 23 omega   44.00  115.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000  106.1215 71

 24 omega   44.00  100.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -93.0000   65.4285 56

 25 omega  -21.00   69.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000   30.0000 90

 26 omega  -20.00   76.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000  150.0000 96

 27 omega  -24.00    5.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -99.0000  -90.0000 29

 28 omega  -27.00   50.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -       36.7513  -57.0000  -90.0000 77

 29 omega  -97.00  -63.00   1.0000    2.9100
omega____ theta____ kappa____ phi______ frames
    -      -36.7513  178.0000  120.0000 34
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light colourless'
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'Toluene/benzene (1 : 0.1) at ambient temperature.'
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'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            cs6b00127_si_001.cif
_cod_data_source_block           exp_386
_cod_depositor_comments
'Adding full bibliography for 4513825--4513827.cif.'
_cod_original_cell_volume        1729.87(15)
_cod_database_code               4513826
_chemical_oxdiff_formula         C30H46N4Si2Pd
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_submission_original_sample_id cis-(ITMe)2Pd(SiMe2Ph)2
_olex2_submission_special_instructions 'No special instructions were received'