Reactions of an isolable dialkylsilylene with aromatic nitriles providing a new type of heterosilole
Liliang Wang; Weifeng Chen; Zhifang Li; Xu-Qiong Xiao; Guoqiao Lai; Xupeng Liu; Zheng Xu; Mitsuo Kira; Chem.Commun. 49 (2013) 9776–; doi:10.1039/c3cc45663c

data_7109898
_publ_section_title
;
 Reactions of an isolable dialkylsilylene with aromatic nitriles providing
 a new type of heterosilole
;
_journal_name_full               Chem.Commun.
_journal_page_first              9776
_journal_paper_doi               10.1039/c3cc45663c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C32 H50 F6 N2 O Si5'
_chemical_formula_weight         733.19
_space_group_IT_number           2
_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                115.7100(10)
_cell_angle_beta                 108.8790(10)
_cell_angle_gamma                90.4120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9145(7)
_cell_length_b                   13.3510(8)
_cell_length_c                   14.5688(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1945.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24141
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.9426
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0463
_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^)+(0.1000P)^2^+0.6725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                6297
_reflns_number_total             8905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45663c.txt
_cod_data_source_block           f120608a
_cod_database_code               7109898