From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction
Daniel Gallego; Andreas Brück; Elisabeth Irran; Florian Meier; Martin Kaupp; Matthias Driess; John F. Hartwig; Journal of the American Chemical Society 135 (2013) 15617–15626; doi:10.1021/ja408137t

data_4120939
_publ_section_title
;
 From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to
 Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling
 Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15617
_journal_page_last               15626
_journal_paper_doi               10.1021/ja408137t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C44 H65 I N4 Ni O2 Si2'
_chemical_formula_weight         923.79
_chemical_name_systematic
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 ? 
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CrysAlisPro, Agilent Technologies,
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_cell_angle_alpha                73.485(3)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_method       '\w scans'
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       rod
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_refine_diff_density_max         3.966
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         18041
_refine_ls_number_restraints     198
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_refine_ls_R_factor_all          0.1354
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                11641
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja408137t_si_006.cif
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