#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:26:36 +0100 (lun 21 de mar de 2016) $
#$Revision: 178651 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/62/4076213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4076213
loop_
_publ_author_name
'Baumgartner, Judith'
'Fischer, Roland'
'Fischer, Jelena'
'Wallner, Andreas'
'Marschner, Christoph'
'Flörke, Ulrich'
_publ_section_title
;
 Structural Aspects of Trimethylsilylated Branched Group 14 Compounds
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6450
_journal_paper_doi               10.1021/om050835o
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C18 H54 Ge Si7'
_chemical_formula_weight         539.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.149(2)
_cell_length_b                   16.149(2)
_cell_length_c                   22.881(5)
_cell_measurement_temperature    294(2)
_cell_volume                     5167.7(14)
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12850
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0449P)²+2.7945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                1015
_reflns_number_total             1180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050835osi20050928_095303.cif
_cod_data_source_block           267j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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        5167.7(15)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4076213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ge1 Ge 0.0000 0.0000 0.196995(18) 0.04463(19) Uani 0.497(3) 3 d SP 1
Si1 Si 0.0000 0.0000 0.196995(18) 0.04463(19) Uani 0.503(3) 3 d SP 2
Si2 Si 0.09723(5) 0.15525(5) 0.15535(3) 0.0735(3) Uani 1 1 d . .
C1 C 0.0825(2) 0.25095(19) 0.19046(16) 0.1229(11) Uani 1 1 d . .
H1A H 0.0868 0.2472 0.2321 0.184 Uiso 1 1 calc R .
H1B H 0.0211 0.2428 0.1803 0.184 Uiso 1 1 calc R .
H1C H 0.1319 0.3123 0.1770 0.184 Uiso 1 1 calc R .
C2 C 0.2265(2) 0.1936(2) 0.15905(19) 0.1470(16) Uani 1 1 d . .
H2A H 0.2633 0.2561 0.1421 0.221 Uiso 1 1 calc R .
H2B H 0.2380 0.1491 0.1378 0.221 Uiso 1 1 calc R .
H2C H 0.2450 0.1955 0.1991 0.221 Uiso 1 1 calc R .
C3 C 0.0672(3) 0.1562(3) 0.07628(13) 0.171(2) Uani 1 1 d . .
H3A H 0.1133 0.2158 0.0589 0.256 Uiso 1 1 calc R .
H3B H 0.0046 0.1486 0.0730 0.256 Uiso 1 1 calc R .
H3C H 0.0686 0.1045 0.0564 0.256 Uiso 1 1 calc R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0476(2) 0.0476(2) 0.0387(3) 0.000 0.000 0.02380(11)
Si1 0.0476(2) 0.0476(2) 0.0387(3) 0.000 0.000 0.02380(11)
Si2 0.0766(4) 0.0672(4) 0.0695(4) 0.0237(3) 0.0222(3) 0.0304(3)
C1 0.136(3) 0.0662(16) 0.164(3) 0.0248(18) 0.040(2) 0.0488(17)
C2 0.0798(19) 0.124(3) 0.216(4) 0.059(3) 0.064(2) 0.0351(19)
C3 0.250(5) 0.146(3) 0.078(2) 0.056(2) 0.016(2) 0.070(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Si2 Ge1 Si2 105.19(2) . 2
Si2 Ge1 Si2 105.19(2) . 3
Si2 Ge1 Si2 105.19(2) 2 3
Si2 Ge1 Ge1 113.472(19) . 4
Si2 Ge1 Ge1 113.472(19) 2 4
Si2 Ge1 Ge1 113.472(19) 3 4
C2 Si2 C1 107.00(17) . .
C2 Si2 C3 107.02(17) . .
C1 Si2 C3 105.63(18) . .
C2 Si2 Ge1 111.75(11) . .
C1 Si2 Ge1 114.16(9) . .
C3 Si2 Ge1 110.84(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Si2 2.3922(7) .
Ge1 Si2 2.3922(7) 2
Ge1 Si2 2.3922(7) 3
Ge1 Ge1 2.4256(9) 4
Si2 C2 1.859(3) .
Si2 C1 1.860(3) .
Si2 C3 1.875(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Si2 Ge1 Si2 C2 -158.50(14) 2
Si2 Ge1 Si2 C2 -47.70(15) 3
Ge1 Ge1 Si2 C2 76.90(14) 4
Si2 Ge1 Si2 C1 79.91(14) 2
Si2 Ge1 Si2 C1 -169.30(14) 3
Ge1 Ge1 Si2 C1 -44.70(14) 4
Si2 Ge1 Si2 C3 -39.22(15) 2
Si2 Ge1 Si2 C3 71.58(15) 3
Ge1 Ge1 Si2 C3 -163.82(15) 4
