#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116152.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_7116152
loop_
_publ_author_name
'Michael Wagner'
'Michael Lutter'
'Bernhard Zobel'
'Wolf Hiller'
'Marc H. Prosenc'
'Klaus Jurkschat'
_publ_section_title
;
 [Me2C{SnCH(SiMe3)2}2]2. A mu-Me2C-bridged tetrastanna tetrahedrane
;
_journal_name_full               Chem.Commun.
_journal_page_first              153
_journal_paper_doi               10.1039/C4cc07417C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C17 H48 Si4 Sn2'
_chemical_formula_sum            'C17 H48 Si4 Sn2'
_chemical_formula_weight         602.29
_chemical_melting_point          337
_chemical_name_systematic
; 
2,2-bis[bis(trimethylsilyl)methyldihydridostannyl]propane
;
_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                 115.646(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6997(14)
_cell_length_b                   6.4318(3)
_cell_length_c                   16.6792(7)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7480
_cell_measurement_theta_min      3.0250
_cell_volume                     2872.2(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55''
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'enCIFer Version 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'XcaliburS CCD Diffractometer'
_diffrn_measurement_method       'ω und ψ scan'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18036
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0176
_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/[σ²(Fo²)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                2512
_reflns_number_total             2683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07417c2.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7116152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Sn1 Sn 0.058527(5) 0.93020(2) 0.253249(9) 0.02175(7) Uani 1 1 d .
H1 H 0.0318(9) 1.130(4) 0.1791(16) 0.040(7) Uiso 1 1 d .
H2 H 0.0834(13) 1.058(4) 0.355(2) 0.072(11) Uiso 1 1 d .
Si1 Si 0.17710(2) 0.79604(13) 0.32849(4) 0.03759(18) Uani 1 1 d .
Si2 Si 0.11002(2) 0.85432(10) 0.11502(4) 0.02539(14) Uani 1 1 d .
C1 C 0.0000 0.7252(5) 0.2500 0.0241(7) Uani 1 2 d S
C2 C 0.11595(7) 0.7782(3) 0.22774(13) 0.0224(4) Uani 1 1 d .
H2A H 0.1070 0.6273 0.2223 0.027 Uiso 1 1 calc R
C4 C -0.02004(10) 0.5895(4) 0.16647(18) 0.0370(6) Uani 1 1 d .
H4A H -0.0327 0.6785 0.1136 0.055 Uiso 0.50 1 calc PR
H4B H -0.0472 0.5018 0.1657 0.055 Uiso 0.50 1 calc PR
H4C H 0.0069 0.5013 0.1666 0.055 Uiso 0.50 1 calc PR
H4D H -0.0160 0.4425 0.1837 0.055 Uiso 0.50 1 calc PR
H4E H -0.0014 0.6192 0.1315 0.055 Uiso 0.50 1 calc PR
H4F H -0.0555 0.6197 0.1307 0.055 Uiso 0.50 1 calc PR
C11 C 0.19666(12) 1.0727(5) 0.3562(2) 0.0617(10) Uani 1 1 d .
H11A H 0.1701 1.1502 0.3629 0.093 Uiso 1 1 calc R
H11B H 0.2029 1.1345 0.3083 0.093 Uiso 1 1 calc R
H11C H 0.2272 1.0786 0.4120 0.093 Uiso 1 1 calc R
C12 C 0.22799(10) 0.6567(6) 0.3129(2) 0.0646(10) Uani 1 1 d .
H12A H 0.2175 0.5135 0.2939 0.097 Uiso 1 1 calc R
H12B H 0.2583 0.6553 0.3692 0.097 Uiso 1 1 calc R
H12C H 0.2348 0.7281 0.2675 0.097 Uiso 1 1 calc R
C13 C 0.17071(10) 0.6714(6) 0.42427(18) 0.0646(9) Uani 1 1 d .
H13A H 0.1572 0.5307 0.4075 0.097 Uiso 1 1 calc R
H13B H 0.1480 0.7541 0.4401 0.097 Uiso 1 1 calc R
H13C H 0.2036 0.6640 0.4754 0.097 Uiso 1 1 calc R
C14 C 0.04771(9) 0.7673(4) 0.02960(16) 0.0399(6) Uani 1 1 d .
H14A H 0.0448 0.6162 0.0336 0.060 Uiso 1 1 calc R
H14B H 0.0443 0.8039 -0.0298 0.060 Uiso 1 1 calc R
H14C H 0.0213 0.8359 0.0402 0.060 Uiso 1 1 calc R
C15 C 0.11589(10) 1.1429(4) 0.10665(17) 0.0400(6) Uani 1 1 d .
H15A H 0.0903 1.2129 0.1190 0.060 Uiso 1 1 calc R
H15B H 0.1114 1.1788 0.0466 0.060 Uiso 1 1 calc R
H15C H 0.1491 1.1879 0.1500 0.060 Uiso 1 1 calc R
C16 C 0.15783(10) 0.7301(4) 0.08622(17) 0.0449(7) Uani 1 1 d .
H16A H 0.1573 0.5791 0.0938 0.067 Uiso 1 1 calc R
H16B H 0.1910 0.7841 0.1254 0.067 Uiso 1 1 calc R
H16C H 0.1504 0.7616 0.0242 0.067 Uiso 1 1 calc R
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'
Sn Sn -0.6537 1.4246 '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
C2 Sn1 C1 114.40(9) . .
C2 Sn1 H1 110.7(8) . .
C1 Sn1 H1 108.8(8) . .
C2 Sn1 H2 111.6(12) . .
C1 Sn1 H2 108.1(11) . .
H1 Sn1 H2 102.5(12) . .
C11 Si1 C13 109.44(17) . .
C11 Si1 C2 110.99(13) . .
C13 Si1 C2 108.87(12) . .
C11 Si1 C12 107.94(16) . .
C13 Si1 C12 107.47(14) . .
C2 Si1 C12 112.03(12) . .
C16 Si2 C14 106.78(12) . .
C16 Si2 C15 107.42(12) . .
C14 Si2 C15 109.48(12) . .
C16 Si2 C2 113.26(10) . .
C14 Si2 C2 108.58(10) . .
C15 Si2 C2 111.19(11) . .
C4 C1 C4 110.4(3) . 2
C4 C1 Sn1 111.24(10) . .
C4 C1 Sn1 109.47(10) 2 .
C4 C1 Sn1 109.47(10) . 2
C4 C1 Sn1 111.24(10) 2 2
Sn1 C1 Sn1 104.91(12) . 2
Si1 C2 Si2 121.21(11) . .
Si1 C2 Sn1 109.74(10) . .
Si2 C2 Sn1 109.85(10) . .
Si1 C2 H2A 104.9 . .
Si2 C2 H2A 104.9 . .
Sn1 C2 H2A 104.9 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 C4 H4D 109.5 . .
H4A C4 H4D 141.1 . .
H4B C4 H4D 56.3 . .
H4C C4 H4D 56.3 . .
C1 C4 H4E 109.5 . .
H4A C4 H4E 56.3 . .
H4B C4 H4E 141.1 . .
H4C C4 H4E 56.3 . .
H4D C4 H4E 109.5 . .
C1 C4 H4F 109.5 . .
H4A C4 H4F 56.3 . .
H4B C4 H4F 56.3 . .
H4C C4 H4F 141.1 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
Si1 C11 H11A 109.5 . .
Si1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si1 C12 H12A 109.5 . .
Si1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15A 109.5 . .
Si2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C2 2.1616(19) .
Sn1 C1 2.1637(18) .
Sn1 H1 1.72(2) .
Sn1 H2 1.74(3) .
Si1 C11 1.867(3) .
Si1 C13 1.869(3) .
Si1 C2 1.869(2) .
Si1 C12 1.869(3) .
Si2 C16 1.865(2) .
Si2 C14 1.867(2) .
Si2 C15 1.875(3) .
Si2 C2 1.876(2) .
C1 C4 1.530(3) .
C1 C4 1.530(3) 2
C1 Sn1 2.1637(18) 2
C2 H2A 1.0000 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 H4D 0.9800 .
C4 H4E 0.9800 .
C4 H4F 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
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_4
C2 Sn1 C1 C4 -48.91(16) .
C2 Sn1 C1 C4 73.38(15) 2
C2 Sn1 C1 Sn1 -167.17(6) 2
C11 Si1 C2 Si2 67.80(17) .
C13 Si1 C2 Si2 -171.68(16) .
C12 Si1 C2 Si2 -52.95(18) .
C11 Si1 C2 Sn1 -61.93(15) .
C13 Si1 C2 Sn1 58.59(16) .
C12 Si1 C2 Sn1 177.32(13) .
C16 Si2 C2 Si1 50.60(17) .
C14 Si2 C2 Si1 169.02(13) .
C15 Si2 C2 Si1 -70.48(16) .
C16 Si2 C2 Sn1 -179.72(11) .
C14 Si2 C2 Sn1 -61.30(13) .
C15 Si2 C2 Sn1 59.21(14) .
C1 Sn1 C2 Si1 -116.16(9) .
C1 Sn1 C2 Si2 108.22(9) .
