Iron-Catalyzed Hydrosilylation of Aldehydes and Ketones under Solvent-Free Conditions
Wekesa, Francis S.; Arias-Ugarte, Renzo; Kong, Lydia; Sumner, Zachary; McGovern, Gregory P.; Findlater, Michael; Organometallics 34 (2015) 5051–; doi:10.1021/acs.organomet.5b00630

data_4087824
_publ_section_title
;
 Iron-Catalyzed Hydrosilylation of Aldehydes and Ketones under
 Solvent-Free Conditions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5051
_journal_paper_doi               10.1021/acs.organomet.5b00630
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C36 H40 Cl2 Fe N2'
_chemical_formula_weight         627.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-20T08:01:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.177(4)
_cell_length_b                   11.8714(19)
_cell_length_c                   22.420(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.30
_cell_volume                     6603.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69852
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.795
_diffrn_reflns_theta_min         0.821
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       blade
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+10.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                10370
_reflns_number_total             12619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00630_si_002.cif
_cod_data_source_block           BIAN-FeCl2
_cod_original_cell_volume        6603.2(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087824
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2014-3
_shelx_res_checksum              53701
_shelx_hkl_checksum              29061