A Facile Route to Functionalized N-Heterocyclic Carbenes (NHCs) with NHC Base-Stabilized Dichlorosilylene
Rajendra S. Ghadwal; Herbert W. Roesky; Markus Granitzka; Dietmar Stalke; Journal of the American Chemical Society 132 (2010) 10018–10020; doi:10.1021/ja104386g

data_4102707
_publ_section_title
;
 A Facile Route to Functionalized N-Heterocyclic Carbenes (NHCs) with NHC
 Base-Stabilized Dichlorosilylene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10018
_journal_page_last               10020
_journal_paper_doi               10.1021/ja104386g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C37 H51 Cl2 N3 Si, C7 H8'
_chemical_formula_sum            'C44 H59 Cl2 N3 Si'
_chemical_formula_weight         728.93
_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                106.6130(10)
_cell_angle_beta                 100.313(2)
_cell_angle_gamma                90.680(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4299(9)
_cell_length_b                   12.0820(10)
_cell_length_c                   15.5000(13)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.221
_cell_measurement_theta_min      2.4445
_cell_volume                     2013.5(3)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2008.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XP in SHELXTL Version 2008/3'
_computing_publication_material  'XP in SHELXTL Version 2008/3'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/3'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_radiation_source         'Bruker TXS-Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7914
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0355P)^2^+1.0101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                6388
_reflns_number_total             7914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104386g_si_002.cif
_cod_data_source_block           p-1
_cod_database_code               4102707