Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into Silylamine: Experimental and DFT Study on the Remarkable Role of Ferrocenyldiphosphine Ligands
Hiromasa Tanaka; Akira Sasada; Tomohisa Kouno; Masahiro Yuki; Yoshihiro Miyake; Haruyuki Nakanishi; Yoshiaki Nishibayashi; Kazunari Yoshizawa; Journal of the American Chemical Society 133 (2011) 3498–3506; doi:10.1021/ja109181n

data_4105726
_publ_section_title
;
 Molybdenum-Catalyzed Transformation of Molecular Dinitrogen into
 Silylamine: Experimental and DFT Study on the Remarkable Role of
 Ferrocenyldiphosphine Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3498
_journal_page_last               3506
_journal_paper_doi               10.1021/ja109181n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C44 H54 Fe Mo N4 P4 '
_chemical_formula_sum            'C44 H54 Fe Mo N4 P4'
_chemical_formula_weight         914.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.2299(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.5090(5)
_cell_length_b                   19.7053(7)
_cell_length_c                   20.8672(9)
_cell_measurement_reflns_used    21847
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4252.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33593
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1896.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7767
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.5500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3658
_reflns_number_total             7767
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja109181n_si_002.cif
_cod_data_source_block           '_Yuki278MoFe'
_cod_original_formula_sum        'C44 H54 Fe Mo N4 P4 '
_cod_database_code               4105726