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

data_4072706
_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            'C30 H90 Si14'
_chemical_formula_weight         844.28
_chemical_name_systematic
; 
 1,1,1,2,3,3,4,5,5,6,7,7,7,-Tridecamethyl-2,6-bis(trimethylsilyl)-
 4-[2',2'-bis(trimethylsilyl)-1',1',1',3',3'-pentamethyl-trisilanyl]-
 heptasilane 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.4168(8)
_cell_length_b                   9.4634(3)
_cell_length_c                   39.6320(10)
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.35
_cell_measurement_theta_min      2.36
_cell_volume                     11340.5(5)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20457
_diffrn_reflns_theta_full        19.35
_diffrn_reflns_theta_max         19.35
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_description       prism
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+19.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3812
_reflns_number_total             4628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060964ksi20061021_041147.cif
_cod_data_source_block           kr1050
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4072706