Cyclic Alkyl(amino) Carbene Stabilized Biradical of Disilicontetrachloride.
Mondal, Kartik Chandra; Dittrich, Birger; Maity, Bholanath; Koley, Debasis; Roesky, Herbert W.; Journal of the American Chemical Society 136 (2014) 9568–9571; doi:10.1021/ja505817u

data_4122104
_publ_section_title
;
 Cyclic Alkyl(amino) Carbene Stabilized Biradical of
 Disilicontetrachloride.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9568
_journal_page_last               9571
_journal_paper_doi               10.1021/ja505817u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C46 H70 Cl4 N2 Si2'
_chemical_formula_sum            'C46 H70 Cl4 N2 Si2'
_chemical_formula_weight         849.02
_chemical_name_common            'Tetrachlorodisilene stabilized by cAAC'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.23(5)
_cell_angle_beta                 99.97(3)
_cell_angle_gamma                91.24(4)
_cell_formula_units_Z            1
_cell_length_a                   9.250(3)
_cell_length_b                   10.658(10)
_cell_length_c                   12.088(9)
_cell_measurement_reflns_used    28333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.80
_cell_volume                     1153.4(14)
_computing_cell_refinement       'XDS (Kabsch, 2013)'
_computing_data_collection       'XDS (Kabsch, 2013)'
_computing_molecular_graphics    'SHELXLE (Huebschle, 2011)'
_computing_publication_material  'enCIFer 1.4, CCDC, 2011'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40681
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.786
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS version 2013/1, multi-scan. (G. M. Sheldrick, 2013)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       rectanglular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0630P)^2^+7.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3993
_reflns_number_total             4306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja505817u_si_002.cif
_cod_data_source_block           km227
_cod_depositor_comments          'Adding full bibliography for 4122104.cif.'
_cod_original_cell_volume        1153.3(15)
_cod_database_code               4122104
_shelxl_version_number           2013-4
_shelx_res_checksum              52707
_shelx_hkl_checksum              81914