Selective functionalization of a bis-silylene
Rajendra S. Ghadwal; Ramachandran Azhakar; Kevin Propper; Birger Dittrich; Michael John; Chem.Commun. 49 (2013) 5987–; doi:10.1039/c3cc43199a

data_7109415
_publ_section_title
;
 Selective functionalization of a bis-silylene
;
_journal_name_full               Chem.Commun.
_journal_page_first              5987
_journal_paper_doi               10.1039/c3cc43199a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'2(C72 H98 N2 Si2), 0.5(C10 H24), 2(C5 H12), 4.4(H O)'
_chemical_formula_sum            'C159 H236.4 N4 O4.4 Si4'
_chemical_formula_weight         2386.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           XDCIF
_cell_angle_alpha                83.1293(10)
_cell_angle_beta                 82.5499(10)
_cell_angle_gamma                77.0899(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0998(2)
_cell_length_b                   16.8761(3)
_cell_length_c                   17.1623(2)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.9976
_cell_measurement_theta_min      2.6081
_cell_volume                     3650.83(10)
_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  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\o and \f scans'
_diffrn_orient_matrix_UB_11      5.2765380e-03
_diffrn_orient_matrix_UB_12      -5.0798450e-02
_diffrn_orient_matrix_UB_13      3.7129089e-02
_diffrn_orient_matrix_UB_21      -7.3185451e-02
_diffrn_orient_matrix_UB_22      2.0707928e-02
_diffrn_orient_matrix_UB_23      2.4588488e-02
_diffrn_orient_matrix_UB_31      -2.8631330e-02
_diffrn_orient_matrix_UB_32      -2.6817629e-02
_diffrn_orient_matrix_UB_33      -3.8737699e-02
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58445
_diffrn_reflns_theta_full        66.0
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.0856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1309.6
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.4562
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         9735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0
_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_obs         0
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                9735
_reflns_number_total             12849
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            c3cc43199a.txt
_cod_data_source_block           n4o
_cod_original_cell_volume        3650.83(13)
_cod_original_formula_sum        'C159 H236.40 N4 O4.40 Si4'
_cod_database_code               7109415
_computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)'