Lewis base mediated dismutation of trichlorosilane
Amit Pratap Singh; Rajendra S. Ghadwal; Herbert W. Roesky; Julian J. Holstein; Birger Dittrich; Jean-Philippe Demers; Veniamin Chevelkov; Adam Lange; Chem.Commun. 48 (2012) 7574–; doi:10.1039/c2cc33835a

data_7108067
_publ_section_title
;
 Lewis base mediated dismutation of trichlorosilane
;
_journal_name_full               Chem.Commun.
_journal_page_first              7574
_journal_paper_doi               10.1039/c2cc33835a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C39 H46 Cl2 N2 Si0.89, C7 H8'
_chemical_formula_sum            'C46 H54 Cl2 N2 Si0.89'
_chemical_formula_weight         730.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.7860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.8670(9)
_cell_length_b                   12.0678(3)
_cell_length_c                   19.2296(4)
_cell_measurement_reflns_used    86638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.55
_cell_measurement_theta_min      2.48
_cell_volume                     8258.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'MolecoolQt (Huebschle et al, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'XD (Koritsanszky et al, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            86638
_diffrn_reflns_theta_full        73.55
_diffrn_reflns_theta_max         73.55
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3123.4
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.581
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                7736
_reflns_number_total             8250
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c2cc33835a.txt
_cod_data_source_block           SiH2Cl2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7108067
_computing_refinement_gui        'shelXle (Huebschle et al, 2011)'
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'