Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Cycloaddition Reactions with Organic 1,3-Dienes and 1,2-Diketones
Laskowski, Nadine; Junold, Konstantin; Kupper, Claudia; Baus, Johannes A.; Burschka, Christian; Tacke, Reinhold; Organometallics 33 (2014) 6141–; doi:10.1021/om500787k

data_4084466
_publ_section_title
;
 Bis[N,N&#x2032;-diisopropylbenzamidinato(&#x2212;)]silicon(II):
 Cycloaddition Reactions with Organic 1,3-Dienes and 1,2-Diketones
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6141
_journal_paper_doi               10.1021/om500787k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C32 H48 N4 Si'
_chemical_formula_sum            'C32 H48 N4 Si'
_chemical_formula_weight         516.83
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.84(2)
_cell_angle_beta                 94.15(2)
_cell_angle_gamma                94.58(2)
_cell_formula_units_Z            2
_cell_length_a                   9.718(2)
_cell_length_b                   11.391(2)
_cell_length_c                   14.751(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.65
_cell_volume                     1566.1(6)
_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 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13289
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                4178
_reflns_number_total             5761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500787k_si_002.cif
_cod_data_source_block           jun94m
_cod_depositor_comments
'Adding full bibliography for 4084466--4084473.cif.'
_cod_original_cell_volume        1566.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084466