Five-Coordinate Silicon(II) Compounds with Si-M Bonds (M = Cr, Mo, W, Fe): Bis[N,N'-diisopropylbenzamidinato(-)]silicon(II) as a Ligand in Transition-Metal Complexes
Konstantin Junold; Johannes A. Baus; Christian Burschka; Thomas Vent-Schmidt; Sebastian Riedel; Reinhold Tacke; Inorganic Chemistry 52 (2013) 11593–11599; doi:10.1021/ic401954e

data_4336361
_publ_contact_author_address
;Institut fuer Anorganische Chemie
Julius-Maximilians-Universitaet Wuerzburg
Am Hubland
D-97074 Wuerzburg
Germany,
Institut fuer Anorganische und Analytische Chemie
Universitaet Freiburg
Albertstrasse 21
D-79104 Freiburg i. Br.
Germany
;
_publ_contact_author_email       r.tacke@uni-wuerzburg.de
_publ_contact_author_fax         '049 931 3184609'
_publ_contact_author_name        'Reinhold Tacke, Sebastian Riedel'
_publ_contact_author_phone       '049 931 3185251'
_publ_section_title
;
 Five-Coordinate Silicon(II) Compounds with Si-M Bonds (M = Cr, Mo, W,
 Fe): Bis[N,N'-diisopropylbenzamidinato(-)]silicon(II) as a Ligand in
 Transition-Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11593
_journal_page_last               11599
_journal_paper_doi               10.1021/ic401954e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C31 H38 Mo N4 O5 Si'
_chemical_formula_sum            'C31 H38 Mo N4 O5 Si'
_chemical_formula_weight         670.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 106.977(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7945(15)
_cell_length_b                   19.703(3)
_cell_length_c                   16.706(2)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.45
_cell_volume                     3398.3(9)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    ORTEP/POV-Ray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  image_plate-Stoe-IPDS
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22081
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.5785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                5782
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401954e_si_001_3.cif
_cod_data_source_block           jun100c_multi-scan
_cod_original_cell_volume        3398.2(8)
_cod_database_code               4336361