Structure, Conformation, and UV Absorption Behavior of Partially Trimethylsilylated Oligosilane Chains
Wallner, Andreas; Wagner, Harald; Baumgartner, Judith; Marschner, Christoph; Rohm, Henning W.; Köckerling, Martin; Krempner, Clemens; Organometallics 27 (2008) 5221–; doi:10.1021/om8004383

data_4071874
_publ_section_title
;
 Structure, Conformation, and UV Absorption Behavior of Partially
 Trimethylsilylated Oligosilane Chains
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5221
_journal_paper_doi               10.1021/om8004383
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C42 H126 Si20'
_chemical_formula_weight         1193.22
_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                89.14(3)
_cell_angle_beta                 83.87(3)
_cell_angle_gamma                75.44(3)
_cell_formula_units_Z            2
_cell_length_a                   9.832(2)
_cell_length_b                   14.033(3)
_cell_length_c                   29.483(6)
_cell_measurement_temperature    250(2)
_cell_volume                     3914.4(15)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21693
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1284
_refine_ls_shift/su_max          0.652
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+28.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                6769
_reflns_number_total             9585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8004383_si_001.cif
_cod_data_source_block           6_359j
_cod_original_cell_volume        3914.3(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071874