Electron Transfer and Modification of Oligosilanylsilatranes and Related Derivatives
Aghazadeh Meshgi, Mohammad; Baumgartner, Judith; Jouikov, Viatcheslav V.; Marschner, Christoph; Organometallics  (2016) –; doi:10.1021/acs.organomet.6b00786

data_4086837
_publ_section_title
;
 Electron Transfer and Modification of Oligosilanylsilatranes and Related
 Derivatives
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00786
_journal_year                    2016
_chemical_formula_sum            'C32 H72 N2 O6 Si10'
_chemical_formula_weight         861.82
_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                 115.423(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.512(5)
_cell_length_b                   10.6939(19)
_cell_length_c                   22.770(4)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.506
_cell_measurement_theta_min      4.348
_cell_volume                     4730.9(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18088
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+12.1258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4381
_reflns_number_total             4767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00786_si_003.cif
_cod_data_source_block           trans-8_1173j
_cod_original_cell_volume        4730.8(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4086837