Iron cyclopentadienone complexes derived from C2-symmetric bis-propargylic alcohols; preparation and applications to catalysis.
Hodgkinson, Roy; Del Grosso, Alessandro; Clarkson, Guy; Wills, Martin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3992–4005; doi:10.1039/c5dt04610f

data_7038190
_publ_section_title
;
 Iron cyclopentadienone complexes derived from C2-symmetric
 bis-propargylic alcohols; preparation and applications to catalysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3992
_journal_page_last               4005
_journal_paper_doi               10.1039/c5dt04610f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H18 Fe O4'
_chemical_formula_sum            'C24 H18 Fe O4'
_chemical_formula_weight         426.23
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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2015-11-03 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                80.5397(13)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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  1 omega  -25.00   58.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
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  5 omega   -7.00   92.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   35.00  106.00   1.0000    3.5000
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  7 omega  -91.00   10.00   1.0000    3.5000
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  8 omega  -25.00   23.00   1.0000    3.5000
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  9 omega  -74.00  -17.00   1.0000    3.5000
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 10 omega  -86.00  -30.00   1.0000    3.5000
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 11 omega  -25.00   23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000 -120.0000 48

 12 omega  -25.00   23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  -99.0000 -180.0000 48

 13 omega  -95.00  -38.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  156.0000  -37.0310 57

 14 omega  -89.00  -33.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
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 15 omega -107.00  -57.00   1.0000    3.5000
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 16 omega  -94.00  -37.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  154.0000  110.0464 57

 17 omega  -95.00  -37.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  155.0000   -8.4205 58

 18 omega  -96.00  -39.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.1954  157.0000  133.3022 57

 19 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
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 20 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
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 21 omega  -71.00   89.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000  -90.0000 160

 22 omega  -71.00  105.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       17.2579    0.0000 -180.0000 176
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.825
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6365
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.1532P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           adg2
_cod_depositor_comments
'Adding full bibliography for 7038190--7038192.cif.'
_cod_database_code               7038190
_chemical_oxdiff_formula         'C20 H20 N2 O Fe'
_reflns_odcompleteness_completeness 99.96
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'