Combinatorial Approach to the Catalytic Hydrosilylation of Styrene Derivatives: Catalyst Systems Composed of Organoiron(0) or (II) Precursors and Isocyanides
Sunada, Yusuke; Noda, Daisuke; Soejima, Hiroe; Tsutsumi, Hironori; Nagashima, Hideo; Organometallics 34 (2015) 2896–; doi:10.1021/acs.organomet.5b00201

data_4085927
_publ_section_title
;
 Combinatorial Approach to the Catalytic Hydrosilylation of Styrene
 Derivatives: Catalyst Systems Composed of Organoiron(0) or (II)
 Precursors and Isocyanides
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2896
_journal_paper_doi               10.1021/acs.organomet.5b00201
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C27 H31 Fe N'
_chemical_formula_sum            'C27 H31 Fe N'
_chemical_formula_weight         425.40
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   25.542(4)
_cell_length_b                   8.9605(14)
_cell_length_c                   9.0105(13)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      2.77
_cell_volume                     2062.2(5)
_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 14.222
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19345
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2073 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0352P)^2^+7.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                4006
_reflns_number_total             4586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00201_si_002.cif
_cod_data_source_block           compd10
_cod_depositor_comments
'Adding full bibliography for 4085927--4085928.cif.'
_cod_original_cell_volume        2062.2(6)
_cod_database_code               4085927