Silane‒Allyl Coupling Reactions of Cp*(iPr2MeP)Fe(η3-C3H5) and Synthetic Access to the Hydrido‒Dinitrogen Complex Cp*(iPr2MeP)FeH(N2)
Smith, Patrick W.; Tilley, T. Don; Organometallics 34 (2015) 2134–; doi:10.1021/acs.organomet.5b00184

data_4085760
_publ_section_title
;
 Silane--Allyl Coupling Reactions of Cp*(iPr2MeP)Fe(\h3-C3H5) and
 Synthetic Access to the Hydrido--Dinitrogen Complex Cp*(iPr2MeP)FeH(N2)
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2134
_journal_paper_doi               10.1021/acs.organomet.5b00184
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C41 H61 Fe P Si'
_chemical_formula_sum            'C41 H61 Fe P Si'
_chemical_formula_weight         668.80
_chemical_name_systematic
;
 ?
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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Olex2 1.2
(compiled 2014.12.23 svn.r3118 for OlexSys, GUI svn.r4975)
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_laue_measured_fraction_full 0.987
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_diffrn_reflns_theta_min         1.138
_diffrn_standards_number         0
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4085759--4085762.cif.'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C22(H22), C28(H28), C20(H20), C35(H35), C37(H37)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C39(H39A,H39B,H39C), C16(H16A,H16B,H16C), C41(H41A,H41B,H41C), C10(H10A,
 H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C),
 C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C31(H31A,H31B,H31C), C7(H7A,H7B,H7C),
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              98238
_shelx_hkl_checksum              66165
_olex2_submission_special_instructions 'No special instructions were received'