Discrete oxygen containing oligosilane dendrimers—modelling oxygen defects in silicon nanomaterials
Jäger-Fiedler, U.; Köckerling, M.; Reinke, H.; Krempner, C.; Chemical Communications 46 (2010) 4535–4537; doi:10.1039/c002085k

data_7111606
_publ_section_title
;
 Discrete oxygen containing oligosilane dendrimers---modelling oxygen
 defects in silicon nanomaterials
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4535
_journal_page_last               4537
_journal_paper_doi               10.1039/c002085k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C50 H150 Li6 O6 Si26'
_chemical_formula_sum            'C50 H150 Li6 O6 Si26'
_chemical_formula_weight         1619.68
_chemical_name_common
;
3,5-Lithium oxy-1,1,1,2,3,4,5,6,7,7,7-undecamethyl-2,6-
bis(trimethylsilyl)-4-(1'lithium oxy-1',2',3',3',3'-pentamethyl-2'-
trimethylsilyl-trisilanyl)heptasilane
;
_chemical_name_systematic
;
3,5-Lithium oxy-1,1,1,2,3,4,5,6,7,7,7-undecamethyl-2,6-
bis(trimethylsilyl)-4-[1'lithium oxy-1',2',3',3',3'-
pentamethyl-2'-trimethylsilyl-trisilanyl]heptasilane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.717(3)
_cell_length_b                   26.672(5)
_cell_length_c                   14.985(3)
_cell_measurement_reflns_used    1631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     5342(2)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'laser scanned imaging plate'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15717
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                4628
_reflns_number_total             8469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002085Ksup1.cif
_cod_data_source_block           KRX1
_cod_original_cell_volume        5341(2)
_cod_database_code               7111606