Disilaferracycle Dicarbonyl Complex Containing Weakly Coordinated η2-(H-Si) Ligands: Application to C‒H Functionalization of Indoles and Arenes
Sunada, Yusuke; Soejima, Hiroe; Nagashima, Hideo; Organometallics 33 (2014) 5936–; doi:10.1021/om500794f

data_4084535
_publ_section_title
;
 Disilaferracycle Dicarbonyl Complex Containing Weakly Coordinated
 \h2-(H-Si) Ligands: Application to C--H Functionalization of Indoles and
 Arenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5936
_journal_paper_doi               10.1021/om500794f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C20 H28 Fe N4 O2 Si2'
_chemical_formula_sum            'C20 H28 Fe N4 O2 Si2'
_chemical_formula_weight         468.48
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   31.034(9)
_cell_length_b                   11.104(3)
_cell_length_c                   13.296(4)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.10
_cell_volume                     4582(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5369
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1079 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0349P)^2^+9.8680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2145
_reflns_number_total             2449
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500794f_si_002.cif
_cod_data_source_block           Fe(Si)2(CO)2(Me-imidazole)2
_cod_depositor_comments
'Adding full bibliography for 4084533--4084535.cif.'
_cod_database_code               4084535