#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062842.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_4062842
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497137
_journal_year                    2004
_chemical_formula_sum            'C72 H75 Cl3 Ge2 Sn3'
_chemical_formula_weight         1547.92
_chemical_name_common            Jeff*3Sn3Ge2Cl3
_chemical_temperature_decomposition 100(10)
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0931(13)
_cell_length_b                   13.0931(13)
_cell_length_c                   22.405(3)
_cell_measurement_temperature    90(2)
_cell_volume                     3326.4(7)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.545
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '90-110 (decomposes)'. The value was changed to '100(10)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4062842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.48681(3) 0.28847(3) 0.7500 0.01901(15) Uani 1 2 d S . .
Ge1 Ge 0.6667 0.3333 0.67269(3) 0.01413(17) Uani 1 3 d S . .
Cl1 Cl 0.34771(14) 0.08289(13) 0.7500 0.0291(3) Uani 1 2 d S . .
C1 C 0.3794(5) 0.3693(5) 0.7500 0.0180(10) Uani 1 2 d S . .
C2 C 0.3433(3) 0.3945(3) 0.69563(17) 0.0193(7) Uani 1 1 d . . .
C3 C 0.2777(4) 0.4522(4) 0.69652(18) 0.0234(8) Uani 1 1 d . . .
H3A H 0.2543 0.4713 0.6600 0.028 Uiso 1 1 calc R . .
C4 C 0.2467(5) 0.4819(5) 0.7500 0.0235(11) Uani 1 2 d S . .
H4A H 0.2038 0.5228 0.7500 0.028 Uiso 1 2 calc SR . .
C5 C 0.3651(3) 0.3505(3) 0.63777(17) 0.0192(7) Uani 1 1 d . . .
C6 C 0.2813(4) 0.2346(4) 0.61992(19) 0.0241(8) Uani 1 1 d . . .
C7 C 0.3020(4) 0.1900(4) 0.5678(2) 0.0281(9) Uani 1 1 d . . .
H7A H 0.2467 0.1119 0.5559 0.034 Uiso 1 1 calc R . .
C8 C 0.4017(4) 0.2568(4) 0.53251(19) 0.0263(9) Uani 1 1 d . . .
C9 C 0.4807(4) 0.3704(4) 0.54988(18) 0.0252(8) Uani 1 1 d . . .
H9A H 0.5483 0.4167 0.5259 0.030 Uiso 1 1 calc R . .
C10 C 0.4639(4) 0.4199(4) 0.60225(17) 0.0207(7) Uani 1 1 d . . .
C11 C 0.1711(4) 0.1619(4) 0.6551(2) 0.0342(10) Uani 1 1 d . . .
H11A H 0.1242 0.0847 0.6360 0.051 Uiso 1 1 calc R . .
H11B H 0.1250 0.2022 0.6566 0.051 Uiso 1 1 calc R . .
H11C H 0.1917 0.1512 0.6957 0.051 Uiso 1 1 calc R . .
C12 C 0.4191(6) 0.2069(5) 0.4751(2) 0.0372(11) Uani 1 1 d . . .
H12A H 0.4932 0.2653 0.4563 0.056 Uiso 1 1 calc R . .
H12B H 0.3532 0.1879 0.4480 0.056 Uiso 1 1 calc R . .
H12C H 0.4223 0.1352 0.4837 0.056 Uiso 1 1 calc R . .
C13 C 0.5500(4) 0.5455(4) 0.6192(2) 0.0288(9) Uani 1 1 d . . .
H13A H 0.5247 0.5649 0.6566 0.043 Uiso 1 1 calc R . .
H13B H 0.5528 0.5985 0.5876 0.043 Uiso 1 1 calc R . .
H13C H 0.6286 0.5549 0.6245 0.043 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
Sn1 C1 2.141(5) . ?
Sn1 Cl1 2.3791(16) . ?
Sn1 Ge1 2.7400(6) 10_557 ?
Sn1 Ge1 2.7400(6) . ?
Ge1 Sn1 2.7399(6) 2_655 ?
Ge1 Sn1 2.7400(6) 3_665 ?
C1 C2 1.405(5) 10_557 ?
C1 C2 1.405(5) . ?
C2 C3 1.399(5) . ?
C2 C5 1.503(5) . ?
C3 C4 1.382(5) . ?
C4 C3 1.382(5) 10_557 ?
C5 C10 1.399(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.391(6) . ?
C6 C11 1.495(6) . ?
C7 C8 1.398(7) . ?
C8 C9 1.377(6) . ?
C8 C12 1.511(6) . ?
C9 C10 1.409(6) . ?
C10 C13 1.506(6) . ?
