One-electron-mediated rearrangements of 2,3-disiladicarbene.
Mondal, Kartik Chandra; Samuel, Prinson P.; Roesky, Herbert W.; Aysin, Rinat R.; Leites, Larissa A.; Neudeck, Sven; Lübben, Jens; Dittrich, Birger; Holzmann, Nicole; Hermann, Markus; Frenking, Gernot; Journal of the American Chemical Society 136 (2014) 8919–8922; doi:10.1021/ja504821u

data_4122049
_publ_section_title
;
 One-electron-mediated rearrangements of 2,3-disiladicarbene.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8919
_journal_page_last               8922
_journal_paper_doi               10.1021/ja504821u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C46 H70 N2 Si2, 2(C4 H8 0)'
_chemical_formula_sum            'C54 H86 N2 O2 Si2'
_chemical_formula_weight         851.42
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.4530(14)
_cell_angle_beta                 101.9460(16)
_cell_angle_gamma                96.7280(17)
_cell_formula_units_Z            2
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_cell_length_b                   15.0223(6)
_cell_length_c                   17.9364(7)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.0309
_cell_volume                     2512.85(18)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
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_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART 6000 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81961
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.996
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS version 2013/1, multi-scan. (G. M. Sheldrick, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       rod
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+1.8943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8608
_reflns_number_total             9403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja504821u_si_003.cif
_cod_data_source_block           km103k
_cod_depositor_comments
'Adding full bibliography for 4122049--4122051.cif.'
_cod_original_cell_volume        2512.85(17)
_cod_database_code               4122049
_shelxl_version_number           2013-5
_shelx_res_checksum              63726
_shelx_hkl_checksum              92629