#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100616.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_8100616
loop_
_publ_author_name
'Hongsui, Sun'
'Spannenberg, Anke'
'Burlakov, Vladimir V.'
'Baumann, Wolfgang'
'Arndt, Perdita'
'Rosenthal, Uwe'
_publ_section_title
;
Crystal structure of dimeric bis(tetrahydroindenyl)-2-trimethylsilyl-
3-trimetylsiloxacarbonyl-zirconafuran-4-one, C₅₆H₈₀O₈Si₄Zr₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C56 H80 O8 Si4 Zr2'
_chemical_formula_sum            'C56 H80 O8 Si4 Zr2'
_chemical_formula_weight         1176.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.381(2)
_cell_length_b                   11.994(2)
_cell_length_c                   19.029(4)
_cell_measurement_temperature    200(2)
_cell_volume                     2791.1(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.399
_refine_ls_R_factor_obs          0.0351
_refine_ls_wR_factor_obs         0.0780
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.8721(3) 0.0365(3) 0.5166(2) 0.0252(7) Uani 1 d . .
C2 C 0.8266(3) 0.0821(2) 0.5788(2) 0.0257(7) Uani 1 d . .
C3 C 0.7405(3) 0.1716(3) 0.5634(2) 0.0308(8) Uani 1 d . .
C4 C 0.8732(3) 0.0450(3) 0.6437(2) 0.0261(7) Uani 1 d . .
C5 C 0.9521(3) 0.2685(2) 0.3809(2) 0.0278(8) Uani 1 d . .
C6 C 0.8906(3) 0.2315(2) 0.3156(2) 0.0299(8) Uani 1 d . .
H6 H 0.8134(3) 0.2348(2) 0.3027(2) 0.036 Uiso 1 calc R .
C7 C 0.9653(3) 0.1893(3) 0.2734(2) 0.0335(9) Uani 1 d . .
H7 H 0.9473(3) 0.1611(3) 0.2263(2) 0.040 Uiso 1 calc R .
C8 C 1.0708(3) 0.1959(3) 0.3128(2) 0.0344(9) Uani 1 d . .
H8 H 1.1361(3) 0.1707(3) 0.2976(2) 0.041 Uiso 1 calc R .
C9 C 1.0630(3) 0.2466(3) 0.3790(2) 0.0302(8) Uani 1 d . .
C10 C 1.1544(3) 0.2796(3) 0.4372(2) 0.0380(9) Uani 1 d . .
H10A H 1.2138(3) 0.3151(3) 0.4159(2) 0.046 Uiso 1 calc R .
H10B H 1.1845(3) 0.2122(3) 0.4632(2) 0.046 Uiso 1 calc R .
C11 C 1.1131(4) 0.3605(3) 0.4888(2) 0.0510(11) Uani 1 d . .
H11A H 1.1670(4) 0.3641(3) 0.5331(2) 0.061 Uiso 1 calc R .
H11B H 1.1072(4) 0.4359(3) 0.4674(2) 0.061 Uiso 1 calc R .
C12 C 1.0023(3) 0.3264(3) 0.5072(2) 0.0455(10) Uani 1 d . .
H12A H 1.0077(3) 0.2505(3) 0.5279(2) 0.055 Uiso 1 calc R .
H12B H 0.9818(3) 0.3781(3) 0.5434(2) 0.055 Uiso 1 calc R .
C13 C 0.9138(3) 0.3278(3) 0.4420(2) 0.0377(9) Uani 1 d . .
H13A H 0.8471(3) 0.2910(3) 0.4534(2) 0.045 Uiso 1 calc R .
H13B H 0.8950(3) 0.4059(3) 0.4283(2) 0.045 Uiso 1 calc R .
C14 C 0.8998(3) -0.0814(2) 0.2648(2) 0.0293(8) Uani 1 d . .
H14 H 0.9450(3) -0.0805(2) 0.2287(2) 0.035 Uiso 1 calc R .
C15 C 0.9185(3) -0.1460(3) 0.3282(2) 0.0290(8) Uani 1 d . .
H15 H 0.9759(3) -0.1983(3) 0.3409(2) 0.035 Uiso 1 calc R .
C16 C 0.8371(3) -0.1185(2) 0.3682(2) 0.0265(7) Uani 1 d . .
H16 H 0.8305(3) -0.1477(2) 0.4137(2) 0.032 Uiso 1 calc R .
C17 C 0.7651(3) -0.0392(3) 0.3293(2) 0.0279(7) Uani 1 d . .
C18 C 0.8030(3) -0.0189(3) 0.2643(2) 0.0284(8) Uani 1 d . .
C19 C 0.7376(3) 0.0447(3) 0.2043(2) 0.0387(9) Uani 1 d . .
H19A H 0.7444(3) 0.0085(3) 0.1585(2) 0.046 Uiso 1 calc R .
H19B H 0.7660(3) 0.1217(3) 0.2034(2) 0.046 Uiso 1 calc R .
C20 C 0.6177(3) 0.0472(3) 0.2145(2) 0.0451(10) Uani 1 d . .
H20A H 0.5769(3) 0.0988(3) 0.1793(2) 0.054 Uiso 1 calc R .
H20B H 0.5858(3) -0.0281(3) 0.2058(2) 0.054 Uiso 1 calc R .
C21 C 0.6060(3) 0.0848(3) 0.2891(2) 0.0456(10) Uani 1 d . .
H21A H 0.5274(3) 0.0934(3) 0.2924(2) 0.055 Uiso 1 calc R .
H21B H 0.6413(3) 0.1586(3) 0.2984(2) 0.055 Uiso 1 calc R .
C22 C 0.6575(3) 0.0024(3) 0.3456(2) 0.0380(9) Uani 1 d . .
H22A H 0.6687(3) 0.0392(3) 0.3927(2) 0.046 Uiso 1 calc R .
H22B H 0.6074(3) -0.0614(3) 0.3476(2) 0.046 Uiso 1 calc R .
C23 C 0.8519(3) -0.0022(3) 0.8041(2) 0.0436(10) Uani 1 d . .
H23A H 0.9317(3) -0.0030(3) 0.8174(2) 0.065 Uiso 1 calc R .
H23B H 0.8258(3) -0.0781(3) 0.7922(2) 0.065 Uiso 1 calc R .
H23C H 0.8186(3) 0.0257(3) 0.8441(2) 0.065 Uiso 1 calc R .
C24 C 0.8578(3) 0.2345(3) 0.7542(2) 0.0401(9) Uani 1 d . .
H24A H 0.9378(3) 0.2376(3) 0.7638(2) 0.060 Uiso 1 calc R .
H24B H 0.8283(3) 0.2537(3) 0.7975(2) 0.060 Uiso 1 calc R .
H24C H 0.8307(3) 0.2878(3) 0.7165(2) 0.060 Uiso 1 calc R .
C25 C 0.6610(3) 0.0836(3) 0.7066(2) 0.0441(10) Uani 1 d . .
H25A H 0.6383(3) 0.0080(3) 0.6914(2) 0.066 Uiso 1 calc R .
H25B H 0.6336(3) 0.1366(3) 0.6688(2) 0.066 Uiso 1 calc R .
H25C H 0.6312(3) 0.1026(3) 0.7498(2) 0.066 Uiso 1 calc R .
C26 C 0.4849(4) 0.2870(4) 0.5695(2) 0.0558(12) Uani 1 d . .
H26A H 0.4607(4) 0.2270(4) 0.5983(2) 0.084 Uiso 1 calc R .
H26B H 0.4225(4) 0.3347(4) 0.5512(2) 0.084 Uiso 1 calc R .
H26C H 0.5409(4) 0.3317(4) 0.5989(2) 0.084 Uiso 1 calc R .
C27 C 0.4415(3) 0.1321(4) 0.4448(2) 0.0577(12) Uani 1 d . .
H27A H 0.4197(3) 0.0760(4) 0.4773(2) 0.087 Uiso 1 calc R .
H27B H 0.4737(3) 0.0950(4) 0.4071(2) 0.087 Uiso 1 calc R .
H27C H 0.3772(3) 0.1749(4) 0.4235(2) 0.087 Uiso 1 calc R .
C28 C 0.5892(4) 0.3350(4) 0.4387(2) 0.0636(13) Uani 1 d . .
H28A H 0.6427(4) 0.3826(4) 0.4679(2) 0.095 Uiso 1 calc R .
H28B H 0.5266(4) 0.3803(4) 0.4174(2) 0.095 Uiso 1 calc R .
H28C H 0.6232(4) 0.3004(4) 0.4009(2) 0.095 Uiso 1 calc R .
O1 O 0.8565(2) 0.0828(2) 0.45639(11) 0.0262(5) Uani 1 d . .
O2 O 0.9310(2) -0.0506(2) 0.53012(11) 0.0268(5) Uani 1 d . .
O3 O 0.7525(2) 0.2654(2) 0.58593(14) 0.0478(7) Uani 1 d . .
O4 O 0.6491(2) 0.1387(2) 0.52192(12) 0.0380(6) Uani 1 d . .
Si1 Si 0.81315(8) 0.09074(8) 0.72510(5) 0.0301(2) Uani 1 d . .
Si2 Si 0.54251(9) 0.22653(9) 0.49428(5) 0.0403(3) Uani 1 d . .
Zr Zr 0.96002(3) 0.05157(2) 0.36790(2) 0.02194(11) Uani 1 d . .
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
C1 O1 1.260(4) . ?
C1 O2 1.278(4) . ?
C1 C2 1.492(4) . ?
C2 C4 1.354(4) . ?
C2 C3 1.509(5) . ?
C3 O3 1.205(4) . ?
C3 O4 1.334(4) . ?
C4 Si1 1.901(3) . ?
C4 Zr 2.408(3) 3_756 ?
C5 C9 1.404(5) . ?
C5 C6 1.424(4) . ?
C5 C13 1.501(4) . ?
C5 Zr 2.617(3) . ?
C6 C7 1.410(5) . ?
C6 Zr 2.474(3) . ?
C7 C8 1.402(5) . ?
C7 Zr 2.450(3) . ?
C8 C9 1.416(5) . ?
C8 Zr 2.535(3) . ?
C9 C10 1.506(5) . ?
C9 Zr 2.656(3) . ?
C10 C11 1.525(5) . ?
C11 C12 1.524(6) . ?
C12 C13 1.522(5) . ?
C14 C18 1.413(5) . ?
C14 C15 1.422(5) . ?
C14 Zr 2.548(3) . ?
C15 C16 1.395(5) . ?
C15 Zr 2.516(3) . ?
C16 C17 1.428(4) . ?
C16 Zr 2.546(3) . ?
C17 C18 1.411(5) . ?
C17 C22 1.499(5) . ?
C17 Zr 2.645(3) . ?
C18 C19 1.500(5) . ?
C18 Zr 2.680(3) . ?
C19 C20 1.527(5) . ?
C20 C21 1.518(5) . ?
C21 C22 1.526(5) . ?
C23 Si1 1.873(4) . ?
C24 Si1 1.868(4) . ?
C25 Si1 1.863(4) . ?
C26 Si2 1.845(4) . ?
C27 Si2 1.835(4) . ?
C28 Si2 1.827(4) . ?
O1 Zr 2.301(2) . ?
O2 Zr 2.184(2) 3_756 ?
O4 Si2 1.706(3) . ?
Zr O2 2.184(2) 3_756 ?
Zr C4 2.408(3) 3_756 ?
