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_4085928
_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         'C41 H53 Fe N3'
_chemical_formula_sum            'C41 H53 Fe N3'
_chemical_formula_weight         643.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.010(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.8900(15)
_cell_length_b                   20.600(3)
_cell_length_c                   12.6800(14)
_cell_measurement_reflns_used    11284
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.45
_cell_volume                     3325.4(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 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31944
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.8577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                6948
_reflns_number_total             7618
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00201_si_002.cif
_cod_data_source_block           compd11
_cod_depositor_comments
'Adding full bibliography for 4085927--4085928.cif.'
_cod_database_code               4085928