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_4086836
_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            'C26 H66 N2 O6 Si10'
_chemical_formula_weight         783.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.801(4)
_cell_angle_beta                 67.356(3)
_cell_angle_gamma                80.458(4)
_cell_formula_units_Z            2
_cell_length_a                   12.710(3)
_cell_length_b                   13.762(3)
_cell_length_c                   14.195(3)
_cell_measurement_reflns_used    12147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.542
_cell_measurement_theta_min      4.911
_cell_volume                     2205.5(9)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17341
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.2520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                7765
_reflns_number_total             8677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00786_si_003.cif
_cod_data_source_block           cis-8_1181j
_cod_original_cell_volume        2205.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086836