A Strategy for the Synthesis of Well-Defined Iron Catalysts and Application to Regioselective Diene Hydrosilylation
Wu, Jessica Y.; Stanzl, Benjamin N.; Ritter, Tobias; Journal of the American Chemical Society 132 (2010) 13214–13216; doi:10.1021/ja106853y

data_4103137
_publ_section_title
;
 A Strategy for the Synthesis of Well-Defined Iron Catalysts and
 Application to Regioselective Diene Hydrosilylation
;
_journal_coden_ASTM              JACSAT
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13214
_journal_page_last               13216
_journal_paper_doi               10.1021/ja106853y
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac          '[Fe (C9 H12 N)2 (C5 H5 N)] . (C6 H6)'
_chemical_formula_moiety         'C23 H29 Fe N3, C6 H6'
_chemical_formula_structural     '(Fe (C9 H12 N)2 (C5 H5 N)) (C6 H6)'
_chemical_formula_sum            'C29 H35 Fe N3'
_chemical_formula_weight         481.45
_chemical_name_systematic
; 
Bis[2-(N,N-dimethylaminomethyl)phenyl-C,N]pyridineiron(II)
Benzene Solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9282(4)
_cell_length_b                   9.1895(3)
_cell_length_c                   14.1922(5)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.87
_cell_measurement_theta_min      2.22
_cell_volume                     1294.34(8)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006b), SADABS (Bruker AXS, 2004)
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans, 2171 0.5\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15847
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                1290
_reflns_number_total             1696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja106853y_si_001.cif
_cod_data_source_block           CCDC746181
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4103137