The Structure of the Carbene Stabilized Si2H2 May Be Equally Well Described with Coordinate Bonds as with Classical Double Bonds.
Mohapatra, Chandrajeet; Kundu, Subrata; Paesch, Alexander N.; Herbst-Irmer, Regine; Stalke, Dietmar; Andrada, Diego M.; Frenking, Gernot; Roesky, Herbert W.; Journal of the American Chemical Society 138 (2016) 10429–10432; doi:10.1021/jacs.6b07361

data_4130837
_publ_section_title
;
 The Structure of the Carbene Stabilized Si2H2 May Be Equally Well
 Described with Coordinate Bonds as with Classical Double Bonds.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10429
_journal_page_last               10432
_journal_paper_doi               10.1021/jacs.6b07361
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C40 H64 N2 Si2'
_chemical_formula_sum            'C40 H64 N2 Si2'
_chemical_formula_weight         629.11
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.69(2)
_cell_angle_beta                 77.64(2)
_cell_angle_gamma                64.10(3)
_cell_formula_units_Z            1
_cell_length_a                   9.229(2)
_cell_length_b                   10.253(3)
_cell_length_c                   11.671(3)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3385
_cell_measurement_theta_min      2.2195
_cell_volume                     965.5(5)
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_computing_data_collection       'APEX2 v2012.2'
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'SHELXT (G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       Block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0220P)^2^+0.6513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2831
_reflns_number_total             3534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07361_si_004.cif
_cod_data_source_block           final
_cod_database_code               4130837
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              10469
_shelx_hkl_checksum              57224