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#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060431.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_4060431
loop_
_publ_author_name
'Schormann, Mark'
'Garratt, Shaun'
'Bochmann, Manfred'
_publ_section_title
;
 The Reactivity of Silyl-Substituted Allyl Ligands with Group 4, 5, 9 and 10 
 Metals: Routes to η³-Allyls, Alkylidenes and sec-Alkyl Carbocations
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1718
_journal_page_last               1724
_journal_paper_doi               10.1021/om0491692
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C15 H39 Si2 Sn2, Hf2 Cl9'
_chemical_formula_structural     '[Me3SiCH(SnMe3)CHCH(SnMe3)SiMe3][Hf2Cl9]'
_chemical_formula_sum            'C15 H39 Cl9 Hf2 Si2 Sn2'
_chemical_formula_weight         1189.05
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.860(1)
_cell_length_b                   12.280(1)
_cell_length_c                   19.901(2)
_cell_measurement_temperature    140(1)
_cell_volume                     3631.6(5)
_diffrn_ambient_temperature      140(1)
_exptl_crystal_density_diffrn    2.175
_refine_ls_R_factor_obs          0.0579
_refine_ls_wR_factor_obs         0.1420
_cod_original_sg_symbol_H-M      'Cmcm  (no. 63)'
_cod_database_code               4060431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hf Hf 0.5000 0.23930(4) 0.65973(2) 0.0374(2) Uani 1 d S .
Cl1 Cl 0.3919(2) 0.3133(2) 0.7500 0.0432(6) Uani 1 d S .
Cl2 Cl 0.5000 0.0850(3) 0.7500 0.0401(8) Uani 1 d S .
Cl3 Cl 0.37945(15) 0.1571(2) 0.60348(10) 0.0483(5) Uani 1 d . .
Cl4 Cl 0.5000 0.4080(2) 0.6057(2) 0.0565(8) Uani 1 d S .
Sn Sn 0.35757(8) 0.29184(10) 0.34646(5) 0.0385(3) Uani 0.50 d P .
C1 C 0.3548(18) 0.3651(26) 0.4402(18) 0.044(6) Uani 0.50 d P .
H1A H 0.3800(18) 0.3164(26) 0.4729(18) 0.067 Uiso 0.50 calc PR .
H1B H 0.2938(18) 0.3817(26) 0.4521(18) 0.067 Uiso 0.50 calc PR .
H1C H 0.3895(18) 0.4310(26) 0.4390(18) 0.067 Uiso 0.50 calc PR .
C2 C 0.3039(22) 0.1307(29) 0.3521(19) 0.041(6) Uani 0.50 d P .
H2A H 0.3055(22) 0.0978(29) 0.3084(19) 0.062 Uiso 0.50 calc PR .
H2B H 0.2428(22) 0.1339(29) 0.3677(19) 0.062 Uiso 0.50 calc PR .
H2C H 0.3392(22) 0.0882(29) 0.3828(19) 0.062 Uiso 0.50 calc PR .
C3 C 0.3024(11) 0.3970(12) 0.2721(7) 0.045(4) Uani 0.50 d P .
H3A H 0.3043(11) 0.3616(12) 0.2291(7) 0.067 Uiso 0.50 calc PR .
H3B H 0.3368(11) 0.4631(12) 0.2703(7) 0.067 Uiso 0.50 calc PR .
H3C H 0.2411(11) 0.4138(12) 0.2834(7) 0.067 Uiso 0.50 calc PR .
C4 C 0.5000 0.2871(9) 0.3136(5) 0.038(2) Uani 1 d S .
H4 H 0.5199 0.3623(9) 0.3068(5) 0.039(40) Uiso 0.50 calc PR .
Si Si 0.5783(3) 0.2212(3) 0.3832(2) 0.0396(9) Uani 0.50 d P .
C5 C 0.6221(22) 0.3377(27) 0.4381(21) 0.050(7) Uani 0.50 d P .
H5A H 0.5722(22) 0.3747(27) 0.4585(21) 0.075 Uiso 0.50 calc PR .
H5B H 0.6554(22) 0.3880(27) 0.4108(21) 0.075 Uiso 0.50 calc PR .
H5C H 0.6606(22) 0.3088(27) 0.4724(21) 0.075 Uiso 0.50 calc PR .
C6 C 0.5000 0.1241(10) 0.4347(6) 0.061(3) Uani 1 d S .
H6A H 0.4529 0.1658(10) 0.4554(6) 0.091 Uiso 0.50 calc PR .
H6B H 0.5346 0.0881(10) 0.4689(6) 0.091 Uiso 0.50 calc PR .
H6C H 0.4741 0.0709(10) 0.4052(6) 0.091 Uiso 0.50 calc PR .
C7 C 0.6717(20) 0.1449(30) 0.3417(19) 0.040(6) Uani 0.50 d P .
H7A H 0.6471(20) 0.0874(30) 0.3147(19) 0.060 Uiso 0.50 calc PR .
H7B H 0.7106(20) 0.1145(30) 0.3753(19) 0.060 Uiso 0.50 calc PR .
H7C H 0.7055(20) 0.1937(30) 0.3136(19) 0.060 Uiso 0.50 calc PR .
C8 C 0.5000 0.2348(11) 0.2500 0.042(4) Uani 1 d S .
H8 H 0.5000 0.1591(11) 0.2500 0.016(31) Uiso 1 calc SR .
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
Hf Hf 3.5931(9) 10_557 ?
Hf Cl1 2.576(2) . ?
Hf Cl2 2.611(2) . ?
Hf Cl3 2.341(2) . ?
Hf Cl4 2.335(3) . ?
Sn C1 2.07(4) . ?
Sn C2 2.14(3) . ?
Sn C3 2.128(14) . ?
Sn C4 2.216(3) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 C8 1.419(12) . ?
C4 Si 1.982(9) . ?
C4 H4 0.98 . ?
Si C5 1.91(3) . ?
Si C6 1.956(10) . ?
Si C7 1.87(3) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8 0.93 . ?
