Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result in Different Complex Stabilities and Reactivities
Batke, Sonja; Sietzen, Malte; Merz, Lukas; Wadepohl, Hubert; Ballmann, Joachim; Organometallics 35 (2016) 2294–; doi:10.1021/acs.organomet.6b00384

data_4086560
_publ_section_title
;
 Closely Related Benzylene-Linked Diamidophosphine Scaffolds and Their
 Zirconium and Hafnium Complexes: How Small Changes of the Ligand Result
 in Different Complex Stabilities and Reactivities
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2294
_journal_paper_doi               10.1021/acs.organomet.6b00384
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C26 H35 I2 N2 P Si2 Zr'
_chemical_formula_sum            'C26 H35 I2 N2 P Si2 Zr'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
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'Fri Jun 27 15:47:03 2014'
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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  1 omega   14.00   50.00   0.5000    2.0000
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  2 omega   25.00   50.00   0.5000    2.0000
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  3 omega   55.00   90.00   0.5000    2.0000
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  4 omega   -7.00   89.00   0.5000    2.0000
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  5 omega   -1.00   31.00   0.5000    2.0000
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  6 omega  -10.00   89.00   0.5000    2.0000
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  7 omega  -51.00   49.00   0.5000    2.0000
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  8 omega  -49.00   49.00   0.5000    2.0000
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  9 omega    0.00   74.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 10 omega  -43.00  -17.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 11 omega  -42.00   -3.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   23.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000   90.0000 52

 13 omega   -4.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 14 omega   -4.00   26.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 15 omega   35.00   61.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega   17.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 17 omega    8.00   34.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 18 omega  -23.00   50.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -79.0000  -12.3383 146

 19 omega   -3.00   87.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000    0.0000 180

 20 omega  -50.00   40.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -57.0000    0.0000 180

 21 omega   -3.00   87.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   57.0000  120.0000 180

 22 omega  -51.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  120.0000 200

 23 omega  -51.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000 -150.0000 200

 24 omega  -11.00   89.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   77.0000 -120.0000 200

 25 omega  -50.00   40.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -57.0000  -30.0000 180

 26 omega  -11.00   89.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942   77.0000   90.0000 200

 27 omega  -46.00   50.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -80.0000   69.4268 192

 28 omega  -46.00   50.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
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 29 omega  -51.00   40.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  -60.0000 182

 30 omega  -51.00   49.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6942  -77.0000  -90.0000 200

;
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
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'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+4.3686P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4086549--4086572.cif.'
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_cod_database_code               4086560
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;
1. Fixed Uiso
 At 1.2 times of:
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 At 1.5 times of:
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2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
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 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
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