Activation of 7-Silanorbornadienes by N-Heterocyclic Carbenes: A Selective Way to N-Heterocyclic-Carbene-Stabilized Silylenes.
Lutters, Dennis; Severin, Claudia; Schmidtmann, Marc; Müller, Thomas; Journal of the American Chemical Society 138 (2016) 6061–6067; doi:10.1021/jacs.6b02824

data_4130368
_publ_section_title
;
 Activation of 7-Silanorbornadienes by N-Heterocyclic Carbenes: A
 Selective Way to N-Heterocyclic-Carbene-Stabilized Silylenes.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6061
_journal_page_last               6067
_journal_paper_doi               10.1021/jacs.6b02824
_journal_volume                  138
_journal_year                    2016
_chemical_formula_structural     Si(C24H25)(C14H10)(CH3)
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_b                   9.1623(5)
_cell_length_c                   33.756(2)
_cell_measurement_reflns_used    9948
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_cell_measurement_theta_min      2.30
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_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.240
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_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+6.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6614
_reflns_number_total             8855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b02824_si_014.cif
_cod_data_source_block           dlpmester
_cod_original_cell_volume        6059.1(6)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4130368
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              31988
_shelx_hkl_checksum              92491