Addition of Small Electrophiles to N-Heterocyclic-Carbene-Stabilized Disilicon(0): A Revisit of the Isolobal Concept in Low-Valent Silicon Chemistry.
Arz, Marius I.; Straßmann, Martin; Geiß, Daniel; Schnakenburg, Gregor; Filippou, Alexander C.; Journal of the American Chemical Society 138 (2016) 4589–4600; doi:10.1021/jacs.6b01018

data_4124995
_publ_section_title
;
 Addition of Small Electrophiles to N-Heterocyclic-Carbene-Stabilized
 Disilicon(0): A Revisit of the Isolobal Concept in Low-Valent Silicon
 Chemistry.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4589
_journal_page_last               4600
_journal_paper_doi               10.1021/jacs.6b01018
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C54 H73 N4 Si2, C32 H12 B F24'
_chemical_formula_sum            'C86 H85 B F24 N4 Si2'
_chemical_formula_weight         1697.57
_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                80.997(3)
_cell_angle_beta                 74.486(3)
_cell_angle_gamma                87.144(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6179(4)
_cell_length_b                   16.9418(6)
_cell_length_c                   21.2119(7)
_cell_measurement_reflns_used    15536
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.92
_cell_volume                     4315.3(3)
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45959
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.92
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         20063
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                13379
_reflns_number_total             20063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b01018_si_001.cif
_cod_data_source_block           1924
_cod_depositor_comments
'Adding full bibliography for 4124995--4124999.cif.'
_cod_original_cell_volume        4315.3(2)
_cod_database_code               4124995