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_7108068
_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         'C54 H74 Cl2 N4 Si, C6 H14'
_chemical_formula_sum            'C60 H88 Cl2 N4 Si'
_chemical_formula_weight         964.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9849(3)
_cell_length_b                   20.5346(4)
_cell_length_c                   21.2339(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5661.8(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            126973
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.114(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.9050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                10548
_reflns_number_total             10640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33835a.txt
_cod_data_source_block           SICL2H2LIG2
_cod_database_code               7108068
_computing_refinement_gui        'shelXle (Huebschle et al, 2011)'
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'