An Approach to Dendritic Oligosilanes: Controlling the Conformation through Ring Formation
Krempner, C.; Reinke, H.; Organometallics 26 (2007) 2053–; doi:10.1021/om060964k

data_4072707
_publ_section_title
;
 An Approach to Dendritic Oligosilanes:&#x00A0; Controlling the
 Conformation through Ring Formation
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2053
_journal_paper_doi               10.1021/om060964k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C32 H92 Si14'
_chemical_formula_weight         870.32
_chemical_name_systematic
; 
 2,2,3,4,4-Pentamethyl-1,1,5,5-tetrakis(trimethylsilyl)-3-[2',2'-
 bis(trimethylsilyl)-1',1',1',3',3'-pentamethyl-trisilanyl]-
 1,2,3,4,5-pentasila-cyclononane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.222(6)
_cell_angle_beta                 77.258(5)
_cell_angle_gamma                74.019(5)
_cell_formula_units_Z            4
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_cell_length_b                   19.181(2)
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_cell_measurement_reflns_used    6889
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.23
_cell_volume                     5823.5(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker X8Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1731
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107378
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9082
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_description       'fragment of plate'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         0.464
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_refine_ls_restrained_S_all      0.919
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                10239
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060964ksi20061021_041147.cif
_cod_data_source_block           kr1075
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5823.6(11)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4072707