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#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100284.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_7100284
loop_
_publ_author_name
'Mitsuo Kira'
'Takashi Abe'
'Takeaki Iwamoto'
'Chizuko Kabuto'
_publ_section_title
;
A Missing Group-14 Element Trimetallaallene.
2-Germadisilaallene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509878e
_journal_year                    2005
_chemical_formula_moiety         'C32 H80 Ge Si10 '
_chemical_formula_sum            'C32 H80 Ge Si10'
_chemical_formula_weight         818.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.464(7)
_cell_angle_beta                 87.139(8)
_cell_angle_gamma                71.999(7)
_cell_formula_units_Z            2
_cell_length_a                   11.709(3)
_cell_length_b                   12.239(2)
_cell_length_c                   18.548(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2421.2(9)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.123
_cod_original_formula_sum        'C32 H80 Ge Si10 '
_cod_database_code               7100284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_assembly
_atom_site_disorder_group
Ge1A Ge 0.35366(2) 0.79411(3) 0.254908(15) 0.02476(9) Uani 0.8776(10) 1 d PU .
.
Ge1B Ge 0.3209(3) 0.7137(3) 0.27886(18) 0.0294(9) Uani 0.0760(9) 1 d PU . .
Ge1D Ge 0.2716(5) 0.8464(5) 0.2119(3) 0.0286(12) Uani 0.0464(8) 1 d PU . .
Si1 Si 0.19117(5) 0.87427(5) 0.31323(3) 0.02074(12) Uani 1 1 d U . .
Si2 Si 0.38356(5) 0.68496(5) 0.17364(3) 0.01911(12) Uani 1 1 d U . .
Si3 Si 0.15424(6) 1.14387(6) 0.24626(4) 0.02807(14) Uani 1 1 d . . .
Si4 Si 0.32178(6) 1.01346(7) 0.39241(4) 0.03726(17) Uani 1 1 d . . .
Si5 Si -0.06076(6) 0.82363(6) 0.34580(4) 0.02831(14) Uani 1 1 d . . .
Si6 Si 0.16731(6) 0.66041(6) 0.44964(4) 0.02906(15) Uani 1 1 d . . .
Si7 Si 0.66151(5) 0.64370(6) 0.19723(4) 0.02593(14) Uani 1 1 d . . .
Si8 Si 0.56274(6) 0.42460(5) 0.23946(4) 0.02547(14) Uani 1 1 d . . .
Si9 Si 0.32587(5) 0.85459(5) 0.00218(3) 0.02241(13) Uani 1 1 d . . .
Si10 Si 0.17742(5) 0.67920(5) 0.07683(3) 0.02334(13) Uani 1 1 d . . .
C1 C 0.18779(19) 1.01576(19) 0.33729(12) 0.0227(4) Uani 1 1 d . . .
C2 C 0.0725(2) 1.0326(2) 0.38572(13) 0.0285(5) Uani 1 1 d . . .
H1 H 0.0764 1.0819 0.4191 0.034 Uiso 1 1 calc R . .
H2 H 0.0000 1.0755 0.3519 0.034 Uiso 1 1 calc R . .
C3 C 0.0631(2) 0.9107(2) 0.43369(13) 0.0288(5) Uani 1 1 d . . .
H3 H -0.0184 0.9215 0.4536 0.035 Uiso 1 1 calc R . .
H4 H 0.1216 0.8789 0.4771 0.035 Uiso 1 1 calc R . .
C4 C 0.08842(19) 0.81789(19) 0.38679(12) 0.0221(4) Uani 1 1 d . . .
C5 C 0.54190(18) 0.58139(18) 0.17341(12) 0.0197(4) Uani 1 1 d . . .
C6 C 0.55188(18) 0.57783(19) 0.08958(12) 0.0224(4) Uani 1 1 d . . .
H5 H 0.5875 0.6398 0.0604 0.027 Uiso 1 1 calc R . .
H6 H 0.6059 0.4987 0.0874 0.027 Uiso 1 1 calc R . .
C7 C 0.42787(18) 0.59999(19) 0.05392(12) 0.0223(4) Uani 1 1 d . . .
H7 H 0.4039 0.5263 0.0720 0.027 Uiso 1 1 calc R . .
H8 H 0.4332 0.6185 -0.0015 0.027 Uiso 1 1 calc R . .
C8 C 0.32950(17) 0.70629(18) 0.07412(11) 0.0185(4) Uani 1 1 d . . .
C9 C 0.0802(3) 1.2910(2) 0.26576(18) 0.0471(7) Uani 1 1 d . . .
H9 H 0.1396 1.3142 0.2884 0.071 Uiso 1 1 calc R . .
H10 H 0.0154 1.2836 0.3006 0.071 Uiso 1 1 calc R . .
H11 H 0.0468 1.3521 0.2185 0.071 Uiso 1 1 calc R . .
C10 C 0.0436(2) 1.1313(2) 0.18155(15) 0.0371(6) Uani 1 1 d . . .
H12 H -0.0363 1.1486 0.2026 0.056 Uiso 1 1 calc R . .
H13 H 0.0684 1.0500 0.1762 0.056 Uiso 1 1 calc R . .
H14 H 0.0409 1.1890 0.1321 0.056 Uiso 1 1 calc R . .
C11 C 0.2929(3) 1.1481(3) 0.19228(16) 0.0442(7) Uani 1 1 d . . .
H15 H 0.2713 1.2108 0.1443 0.066 Uiso 1 1 calc R . .
H16 H 0.3308 1.0703 0.1827 0.066 Uiso 1 1 calc R . .
H17 H 0.3492 1.1652 0.2216 0.066 Uiso 1 1 calc R . .
C12 C 0.3166(3) 0.9407(3) 0.49641(17) 0.0540(8) Uani 1 1 d . . .
H18 H 0.3202 0.8570 0.5047 0.081 Uiso 1 1 calc R . .
H19 H 0.2416 0.9834 0.5155 0.081 Uiso 1 1 calc R . .
H20 H 0.3851 0.9441 0.5230 0.081 Uiso 1 1 calc R . .
C13 C 0.3195(3) 1.1687(3) 0.38887(18) 0.0475(7) Uani 1 1 d . . .
H21 H 0.3829 1.1642 0.4232 0.071 Uiso 1 1 calc R . .
H22 H 0.2412 1.2118 0.4041 0.071 Uiso 1 1 calc R . .
H23 H 0.3333 1.2112 0.3374 0.071 Uiso 1 1 calc R . .
C14 C 0.4710(3) 0.9393(4) 0.3603(2) 0.0693(11) Uani 1 1 d . . .
H24 H 0.4749 0.9742 0.3061 0.104 Uiso 1 1 calc R . .
H25 H 0.4825 0.8534 0.3710 0.104 Uiso 1 1 calc R . .
H26 H 0.5343 0.9513 0.3870 0.104 Uiso 1 1 calc R . .
C15 C -0.1625(2) 0.9793(3) 0.30633(17) 0.0452(7) Uani 1 1 d . . .
H27 H -0.2399 0.9766 0.2904 0.068 Uiso 1 1 calc R . .
H28 H -0.1260 1.0212 0.2629 0.068 Uiso 1 1 calc R . .
H29 H -0.1752 1.0219 0.3449 0.068 Uiso 1 1 calc R . .
C16 C -0.1509(2) 0.7511(2) 0.41955(14) 0.0339(5) Uani 1 1 d . . .
H30 H -0.1604 0.7863 0.4616 0.051 Uiso 1 1 calc R . .
H31 H -0.1093 0.6649 0.4377 0.051 Uiso 1 1 calc R . .
H32 H -0.2303 0.7641 0.3978 0.051 Uiso 1 1 calc R . .
C17 C -0.0366(3) 0.7498(3) 0.26817(16) 0.0521(8) Uani 1 1 d . . .
H33 H -0.1061 0.7868 0.2325 0.078 Uiso 1 1 calc R . .
H34 H -0.0269 0.6642 0.2894 0.078 Uiso 1 1 calc R . .
H35 H 0.0359 0.7596 0.2419 0.078 Uiso 1 1 calc R . .
C18 C 0.0951(3) 0.6395(3) 0.54335(15) 0.0458(7) Uani 1 1 d . . .
H36 H 0.0082 0.6582 0.5356 0.069 Uiso 1 1 calc R . .
H37 H 0.1108 0.6931 0.5693 0.069 Uiso 1 1 calc R . .
H38 H 0.1287 0.5562 0.5739 0.069 Uiso 1 1 calc R . .
C19 C 0.1604(3) 0.5425(2) 0.40641(18) 0.0433(7) Uani 1 1 d . . .
H39 H 0.1911 0.5586 0.3556 0.065 Uiso 1 1 calc R . .
H40 H 0.0769 0.5429 0.4037 0.065 Uiso 1 1 calc R . .
H41 H 0.2096 0.4639 0.4372 0.065 Uiso 1 1 calc R . .
C20 C 0.3304(2) 0.6314(2) 0.47165(16) 0.0422(6) Uani 1 1 d . . .
H42 H 0.3643 0.5495 0.5041 0.063 Uiso 1 1 calc R . .
H43 H 0.3386 0.6883 0.4975 0.063 Uiso 1 1 calc R . .
H44 H 0.3736 0.6414 0.4248 0.063 Uiso 1 1 calc R . .
C21 C 0.6837(3) 0.6143(2) 0.30088(15) 0.0406(6) Uani 1 1 d . . .
H45 H 0.7480 0.6446 0.3105 0.061 Uiso 1 1 calc R . .
H46 H 0.7058 0.5279 0.3253 0.061 Uiso 1 1 calc R . .
H47 H 0.6089 0.6549 0.3212 0.061 Uiso 1 1 calc R . .
C22 C 0.6296(2) 0.8090(2) 0.15580(14) 0.0331(5) Uani 1 1 d . . .
H48 H 0.5505 0.8509 0.1708 0.050 Uiso 1 1 calc R . .
H49 H 0.6303 0.8280 0.1008 0.050 Uiso 1 1 calc R . .
H50 H 0.6913 0.8346 0.1741 0.050 Uiso 1 1 calc R . .
C23 C 0.8072(2) 0.5769(3) 0.1558(2) 0.0499(8) Uani 1 1 d . . .
H51 H 0.7974 0.6022 0.1008 0.075 Uiso 1 1 calc R . .
H52 H 0.8301 0.4893 0.1741 0.075 Uiso 1 1 calc R . .
H53 H 0.8701 0.6043 0.1709 0.075 Uiso 1 1 calc R . .
C24 C 0.4952(2) 0.3353(2) 0.19757(16) 0.0362(6) Uani 1 1 d . . .
H54 H 0.5162 0.2526 0.2300 0.054 Uiso 1 1 calc R . .
H55 H 0.5265 0.3357 0.1475 0.054 Uiso 1 1 calc R . .
H56 H 0.4076 0.3707 0.1932 0.054 Uiso 1 1 calc R . .
C25 C 0.4941(3) 0.4254(2) 0.33215(15) 0.0440(7) Uani 1 1 d . . .
H57 H 0.4063 0.4535 0.3253 0.066 Uiso 1 1 calc R . .
H58 H 0.5200 0.4792 0.3533 0.066 Uiso 1 1 calc R . .
H59 H 0.5198 0.3442 0.3666 0.066 Uiso 1 1 calc R . .
C26 C 0.7251(2) 0.3324(2) 0.2560(2) 0.0502(8) Uani 1 1 d . . .
H60 H 0.7683 0.3710 0.2797 0.075 Uiso 1 1 calc R . .
H61 H 0.7604 0.3256 0.2078 0.075 Uiso 1 1 calc R . .
H62 H 0.7316 0.2523 0.2891 0.075 Uiso 1 1 calc R . .
C27 C 0.2613(2) 0.9856(2) 0.03980(14) 0.0333(5) Uani 1 1 d . . .
H63 H 0.3158 0.9821 0.0794 0.050 Uiso 1 1 calc R . .
H64 H 0.1832 0.9840 0.0608 0.050 Uiso 1 1 calc R . .
H65 H 0.2509 1.0598 -0.0009 0.050 Uiso 1 1 calc R . .
C28 C 0.2375(2) 0.8805(2) -0.08614(14) 0.0367(6) Uani 1 1 d . . .
H66 H 0.1537 0.8864 -0.0743 0.055 Uiso 1 1 calc R . .
H67 H 0.2718 0.8136 -0.1077 0.055 Uiso 1 1 calc R . .
H68 H 0.2408 0.9552 -0.1226 0.055 Uiso 1 1 calc R . .
C29 C 0.4783(2) 0.8560(2) -0.03325(14) 0.0342(5) Uani 1 1 d . . .
H69 H 0.4708 0.9304 -0.0733 0.051 Uiso 1 1 calc R . .
H70 H 0.5136 0.7873 -0.0531 0.051 Uiso 1 1 calc R . .
H71 H 0.5302 0.8511 0.0082 0.051 Uiso 1 1 calc R . .
C30 C 0.1550(2) 0.6229(3) -0.00394(16) 0.0403(6) Uani 1 1 d . . .
H72 H 0.2157 0.5453 0.0002 0.061 Uiso 1 1 calc R . .
H73 H 0.1629 0.6804 -0.0515 0.061 Uiso 1 1 calc R . .
H74 H 0.0746 0.6137 -0.0027 0.061 Uiso 1 1 calc R . .
C31 C 0.0510(2) 0.8175(2) 0.07539(15) 0.0352(6) Uani 1 1 d . . .
H75 H -0.0242 0.7974 0.0849 0.053 Uiso 1 1 calc R . .
H76 H 0.0444 0.8764 0.0260 0.053 Uiso 1 1 calc R . .
H77 H 0.0665 0.8513 0.1145 0.053 Uiso 1 1 calc R . .
C32 C 0.1677(2) 0.5577(2) 0.16254(15) 0.0325(5) Uani 1 1 d . . .
H78 H 0.1899 0.5749 0.2074 0.049 Uiso 1 1 calc R . .
H79 H 0.2227 0.4809 0.1590 0.049 Uiso 1 1 calc R . .
H80 H 0.0853 0.5535 0.1662 0.049 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1A Si2 2.2323(7) . ?
Ge1A Si1 2.2355(7) . ?
Ge1B Si2 2.135(3) . ?
Ge1B Si1 2.312(3) . ?
Ge1D Si1 2.127(5) . ?
Ge1D Si2 2.287(5) . ?
Si1 C1 1.896(2) . ?
Si1 C4 1.897(2) . ?
Si2 C5 1.896(2) . ?
Si2 C8 1.902(2) . ?
Si3 C9 1.870(3) . ?
Si3 C11 1.871(3) . ?
Si3 C10 1.878(3) . ?
Si3 C1 1.908(2) . ?
Si4 C14 1.858(3) . ?
Si4 C13 1.874(3) . ?
Si4 C12 1.887(3) . ?
Si4 C1 1.904(2) . ?
Si5 C15 1.864(3) . ?
Si5 C17 1.874(3) . ?
Si5 C16 1.876(2) . ?
Si5 C4 1.913(2) . ?
Si6 C19 1.863(3) . ?
Si6 C20 1.875(3) . ?
Si6 C18 1.880(3) . ?
Si6 C4 1.912(2) . ?
Si7 C21 1.868(3) . ?
Si7 C22 1.870(2) . ?
Si7 C23 1.880(3) . ?
Si7 C5 1.911(2) . ?
Si8 C25 1.863(3) . ?
Si8 C24 1.872(2) . ?
Si8 C26 1.876(3) . ?
Si8 C5 1.909(2) . ?
Si9 C27 1.862(2) . ?
Si9 C29 1.874(2) . ?
Si9 C28 1.878(2) . ?
Si9 C8 1.912(2) . ?
Si10 C31 1.867(2) . ?
Si10 C32 1.869(2) . ?
Si10 C30 1.878(3) . ?
Si10 C8 1.905(2) . ?
C1 C2 1.576(3) . ?
C2 C3 1.539(3) . ?
C2 H1 0.9900 . ?
C2 H2 0.9900 . ?
C3 C4 1.569(3) . ?
C3 H3 0.9900 . ?
C3 H4 0.9900 . ?
C5 C6 1.565(3) . ?
C6 C7 1.539(3) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
C7 C8 1.571(3) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
C13 H21 0.9800 . ?
C13 H22 0.9800 . ?
C13 H23 0.9800 . ?
C14 H24 0.9800 . ?
C14 H25 0.9800 . ?
C14 H26 0.9800 . ?
C15 H27 0.9800 . ?
C15 H28 0.9800 . ?
C15 H29 0.9800 . ?
C16 H30 0.9800 . ?
C16 H31 0.9800 . ?
C16 H32 0.9800 . ?
C17 H33 0.9800 . ?
C17 H34 0.9800 . ?
C17 H35 0.9800 . ?
C18 H36 0.9800 . ?
C18 H37 0.9800 . ?
C18 H38 0.9800 . ?
C19 H39 0.9800 . ?
C19 H40 0.9800 . ?
C19 H41 0.9800 . ?
C20 H42 0.9800 . ?
C20 H43 0.9800 . ?
C20 H44 0.9800 . ?
C21 H45 0.9800 . ?
C21 H46 0.9800 . ?
C21 H47 0.9800 . ?
C22 H48 0.9800 . ?
C22 H49 0.9800 . ?
C22 H50 0.9800 . ?
C23 H51 0.9800 . ?
C23 H52 0.9800 . ?
C23 H53 0.9800 . ?
C24 H54 0.9800 . ?
C24 H55 0.9800 . ?
C24 H56 0.9800 . ?
C25 H57 0.9800 . ?
C25 H58 0.9800 . ?
C25 H59 0.9800 . ?
C26 H60 0.9800 . ?
C26 H61 0.9800 . ?
C26 H62 0.9800 . ?
C27 H63 0.9800 . ?
C27 H64 0.9800 . ?
C27 H65 0.9800 . ?
C28 H66 0.9800 . ?
C28 H67 0.9800 . ?
C28 H68 0.9800 . ?
C29 H69 0.9800 . ?
C29 H70 0.9800 . ?
C29 H71 0.9800 . ?
C30 H72 0.9800 . ?
C30 H73 0.9800 . ?
C30 H74 0.9800 . ?
C31 H75 0.9800 . ?
C31 H76 0.9800 . ?
C31 H77 0.9800 . ?
C32 H78 0.9800 . ?
C32 H79 0.9800 . ?
C32 H80 0.9800 . ?
