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_4103138
_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_formula_sum            'C41 H49 Fe N5'
_chemical_formula_weight         667.70
_chemical_name_common
;
Bis((2,6-diisopropylphenyl)iminopyridyl) pyridine iron(II)
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 100.082(3)
_cell_angle_gamma                99.736(3)
_cell_formula_units_Z            4
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_cell_length_b                   17.074(3)
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_cell_measurement_theta_min      2.24
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_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS,2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS,2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS,2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_process_details   SADABS(Sheldrick,2009)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                10147
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106853y_si_002.cif
_cod_data_source_block           CCDC_785552
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_cell_volume        3618.6(11)
_cod_database_code               4103138