1,5-Di-<i>tert</i>-butyl-3,3,7,7,10,10-hexaphenyl-2,4,6,8,9,11-hexaoxa-3,7,10-trisila-1,5-digermabicyclo[3.3.3]undecane
Mehmet Akkurt; Sema Öztürk; Tevfik Rıza Kök; Frank W. Heinemann; Sybille Franken; Heinrich Puff; Acta Crystallographica Section E 59 (2003) m1146–m1148; doi:10.1107/S1600536803026217

data_2202910
_publ_section_title
1,5-Di-<i>tert</i>-butyl-3,3,7,7,10,10-hexaphenyl-2,4,6,8,9,11-hexaoxa-3,7,10-trisila-1,5-digermabicyclo[3.3.3]undecane
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1146
_journal_page_last               m1148
_journal_paper_doi               10.1107/S1600536803026217
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ge2 (C4 H9)2 (C12 H10 O2 Si)3]'
_chemical_formula_moiety         'C44 H48 Ge2 O6 Si3'
_chemical_formula_sum            'C44 H48 Ge2 O6 Si3'
_chemical_formula_weight         902.31
_chemical_name_systematic
;
1,5-Di-tert-butyl-3,3,7,7,10,10-hexaphenyl-2,4,6,8,9,11-hexaoxa-3,7,10-
trisila-1,5-digerma-bicyclo[3.3.3]undecane
;
_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
_cell_angle_alpha                96.831(5)
_cell_angle_beta                 105.521(5)
_cell_angle_gamma                90.594(5)
_cell_formula_units_Z            2
_cell_length_a                   10.789(5)
_cell_length_b                   11.212(5)
_cell_length_c                   19.071(5)
_cell_measurement_reflns_used    226
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     2204.9(15)
_computing_cell_refinement       'EVALCCD (Duisenberg, 1998)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans with 1.80 \% and 162 sec per frame'
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49113
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Parkin et al., 1995); cubic fit to sin\q/\l - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0482P)^2^+0.7808P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                6529
_reflns_number_total             11629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6055.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2202910