Iron achieves noble metal reactivity and selectivity: highly reactive and enantioselective iron complexes as catalysts in the hydrosilylation of ketones.
Bleith, Tim; Wadepohl, Hubert; Gade, Lutz H.; Journal of the American Chemical Society 137 (2015) 2456–2459; doi:10.1021/ja512986m

data_4123436
_publ_section_title
;
 Iron achieves noble metal reactivity and selectivity: highly reactive and
 enantioselective iron complexes as catalysts in the hydrosilylation of
 ketones.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2456
_journal_page_last               2459
_journal_paper_doi               10.1021/ja512986m
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C37 H38 Fe N4 O2 Si, 2(C5 H5 N)'
_chemical_formula_sum            'C47 H48 Fe N6 O2 Si'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -47.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega   -9.00   78.00   0.5000   15.0000
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  4 omega  -11.00   89.00   0.5000   15.0000
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  5 omega   -2.00   88.00   0.5000   15.0000
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  6 omega  -43.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  -50.00   40.00   0.5000   15.0000
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omega____ theta____ kappa____ phi______ frames
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 13 omega  -11.00   89.00   0.5000   15.0000
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_diffrn_radiation_monochromator  mirror
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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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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
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_exptl_crystal_density_diffrn    1.302
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_exptl_crystal_size_max          0.2310
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_refine_diff_density_min         -0.310
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;
 Flack x determined using 3367 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+2.1196P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 4123436--4123437.cif.'
_cod_original_cell_volume        4145.45(15)
_cod_database_code               4123436
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_audit_block_usercomment         'TB357, needle, black'
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C47 H48 Fe1 N6 O2 Si1'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
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2. Restrained planarity
 N51, C51, C52, C53, C54, C55
 with sigma of 0.05
3. Same fragment restrains
{N51, C51, C52, C53, C54, C55}
as
{N61, C61, C62, C63, C64, C65}
4.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
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 C53(H53), C54(H54), C55(H55), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              42634
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_cell_oxdiff_volume              4145.45(11)
_cell_oxdiff_measurement_reflns_used 21076