Gold-Catalyzed C‒H Bond Functionalization of Metallocenes: Synthesis of Densely Functionalized Ferrocene Derivatives
López, Enol; Lonzi, Giacomo; López, Luis A.; Organometallics 33 (2014) 5924–; doi:10.1021/om500638t

data_4084524
_publ_section_title
;
 Gold-Catalyzed C--H Bond Functionalization of Metallocenes: Synthesis of
 Densely Functionalized Ferrocene Derivatives
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5924
_journal_paper_doi               10.1021/om500638t
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_sum            'C16 H18 Fe O'
_chemical_formula_weight         282.15
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.9-1'
_cell_angle_alpha                90
_cell_angle_beta                 98.1060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1282(3)
_cell_length_b                   9.6164(2)
_cell_length_c                   8.9291(2)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.8843
_cell_measurement_theta_min      2.4724
_cell_volume                     1371.02(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24140
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.4208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2221
_reflns_number_total             2515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500638t_si_002.cif
_cod_data_source_block           3f
_cod_depositor_comments
'Adding full bibliography for 4084524--4084525.cif.'
_cod_database_code               4084524