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_4084533
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.338(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7016(15)
_cell_length_b                   16.870(3)
_cell_length_c                   15.720(3)
_cell_measurement_reflns_used    6680
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.55
_cell_volume                     2303.7(7)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18657
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.6311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4733
_reflns_number_total             5174
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500794f_si_002.cif
_cod_data_source_block           FeSi2(CO)2(Me-pyrazole)2
_cod_depositor_comments
'Adding full bibliography for 4084533--4084535.cif.'
_cod_database_code               4084533