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_4102708
_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         '2(C47 H66 Cl2 N6 Si), C7 H6.36, 2(C7 H8)'
_chemical_formula_sum            'C57.5 H77.25 Cl2 N6 Si'
_chemical_formula_weight         951.49
_chemical_name_systematic
; 
 ? 
;
_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                76.172(2)
_cell_angle_beta                 73.774(2)
_cell_angle_gamma                69.913(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9004(15)
_cell_length_b                   15.3835(19)
_cell_length_c                   15.9396(19)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.142
_cell_measurement_theta_min      2.528
_cell_volume                     2598.1(6)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2009.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46986
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         9881
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0600P)^2^+3.0905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                6459
_reflns_number_total             9881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104386g_si_003.cif
_cod_data_source_block           p-1
_cod_original_formula_sum        'C57.50 H77.25 Cl2 N6 Si'
_cod_database_code               4102708