Electron-Rich N-Heterocyclic Silylene (NHSi)-Iron Complexes: Synthesis, Structures, and Catalytic Ability of an Isolable Hydridosilylene-Iron Complex
Burgert Blom; Stephan Enthaler; Shigeyoshi Inoue; Elisabeth Irran; Matthias Driess; Journal of the American Chemical Society 135 (2013) 6703–6713; doi:10.1021/ja402480v

data_4119700
_publ_contact_author_address
;
Institute of Chemistry: Metalorganics and Inorganic Materials, 
Technische Universit\"at Berlin, Strasse des 17. Juni 135, Sekr. C2, 
D-10623 Berlin
;
_publ_contact_author_email       matthias.driess@tu-berlin.de
_publ_contact_author_fax         49-30-314-29732
_publ_contact_author_name        'Matthias Driess'
_publ_contact_author_phone       49-30-314-22265
_publ_section_title
;
 Electron-Rich N-Heterocyclic Silylene (NHSi)-Iron Complexes: Synthesis,
 Structures, and Catalytic Ability of an Isolable Hydridosilylene-Iron
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6703
_journal_page_last               6713
_journal_paper_doi               10.1021/ja402480v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C27 H55 Cl Fe N2 P4 Si'
_chemical_formula_weight         651.00
_chemical_name_systematic
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 ? 
;
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CrysAlis RED, Oxford Diffraction Ltd.,
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(compiled Jan 12 2007,17:49:11)
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_cell_angle_alpha                79.223(6)
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.397
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     339
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.3424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                4895
_reflns_number_total             5975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402480v_si_001_1.cif
_cod_data_source_block           c:\compound3
_cod_database_code               4119700