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_7111605
_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         'C32 H96 O3 Si17'
_chemical_formula_sum            'C32 H96 O3 Si17'
_chemical_formula_weight         1006.62
_chemical_melting_point          483
_chemical_name_common
;
1,2,4,4,5,6,6,8,9,11,11-Undecamethyl-2,8,10-tris(1?,2?,2?,2?-
tetramethyl-1?-trimethylsilyl-disilanyl)-3,7,10-trioxa-1,2,4,5,6,8,9,11-
octasila-bicyclo(3.3.3)undecane
;
_chemical_name_systematic
;
1,2,4,4,5,6,6,8,9,11,11-Undecamethyl-2,8,10-
tris[1?,2?,2?,2?-tetramethyl-1?-trimethylsilyl-disilanyl]-
3,7,10-trioxa-1,2,4,5,6,8,9,11-octasila-
bicyclo[3.3.3]undecane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.400(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.710(1)
_cell_length_b                   22.175(1)
_cell_length_c                   20.420(1)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.77
_cell_volume                     6658.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71060
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-Nonius'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         15828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                9084
_reflns_number_total             15828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002085Ksup1.cif
_cod_data_source_block           CK1092-Si17C32H96O3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6659.0(7)
_cod_original_sg_symbol_Hall     '-P 2ybn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7111605