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_4122050
_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         'C94 H142 K2 N4 O2 Si4, 2(C4 H8 O)'
_chemical_formula_sum            'C102 H158 K2 N4 O4 Si4'
_chemical_formula_weight         1694.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.8342(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0658(6)
_cell_length_b                   23.2378(12)
_cell_length_c                   17.4312(9)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.836
_cell_measurement_theta_min      3.188
_cell_volume                     4841.8(4)
_computing_cell_refinement       'SAINT V7.61A (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v2009.11-0'
_computing_data_reduction        'SAINT V7.61A (Bruker AXS, 2008)'
_computing_molecular_graphics    Shelxle
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
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_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            189394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.836
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS version 2013/1, multi-scan. (G. M. Sheldrick, 2013)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0875P)^2^+0.7965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8069
_reflns_number_total             9610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja504821u_si_004.cif
_cod_data_source_block           km103_red
_cod_depositor_comments
'Adding full bibliography for 4122049--4122051.cif.'
_cod_database_code               4122050
_shelxl_version_number           2013-5
_shelx_res_checksum              62607
_shelx_hkl_checksum              66353