#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100140.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_8100140
loop_
_publ_author_name
'Reuter, Hans'
_publ_section_title
;
Redetermination of the crystal structure of tricyclohexyltin(IV) iodide, 
[Sn(C₆H₁₁)₃]I
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_page_last               328
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C18 H33 I Sn'
_chemical_formula_weight         495.03
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.265(1)
_cell_length_b                   16.707(2)
_cell_length_c                   10.044(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2058.1(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.598
_refine_ls_R_factor_obs          0.0573
_refine_ls_wR_factor_obs         0.1577
_cod_database_code               8100140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn1 I 0.92432(11) 0.2500 -0.0033(2) 0.1101(7) Uani 1 4 c d S .
I1 Sn 1.14336(14) 0.2500 -0.0512(3) 0.1545(10) Uani 1 4 c d S .
C10 C 0.9115(16) 0.2500 0.2142(20) 0.104(6) Uani 1 4 c d SD .
H10 H 0.8342(16) 0.2500 0.2389(20) 0.179(33) Uiso 1 4 c calc SR .
C11 C 0.9650(14) 0.3248(7) 0.2715(16) 0.121(5) Uani 1 8 d d D .
H111 H 1.0411(14) 0.3267(7) 0.2453(16) 0.179(33) Uiso 1 8 d calc R .
H112 H 0.9292(14) 0.3722(7) 0.2368(16) 0.179(33) Uiso 1 8 d calc R .
C12 C 0.9565(17) 0.3237(9) 0.4227(17) 0.149(7) Uani 1 8 d d D .
H121 H 0.8805(17) 0.3228(9) 0.4490(17) 0.179(33) Uiso 1 8 d calc R .
H122 H 0.9897(17) 0.3717(9) 0.4591(17) 0.179(33) Uiso 1 8 d calc R .
C13 C 1.0144(29) 0.2500 0.4768(25) 0.154(11) Uani 1 4 c d SD .
H131 H 1.0901(29) 0.2500 0.4490(25) 0.179(33) Uiso 1 4 c calc SR .
H132 H 1.0121(29) 0.2500 0.5734(25) 0.179(33) Uiso 1 4 c calc SR .
C20 C 0.8663(13) 0.3540(9) -0.0980(20) 0.179(9) Uani 1 8 d d D .
H20 H 0.8993(13) 0.3951(9) -0.0411(20) 0.260(44) Uiso 1 8 d calc R 1
C21A C 0.7458(15) 0.3714(13) -0.0740(28) 0.181(6) Uani 0.54 8 d d PD 1
H211 H 0.7264(15) 0.3554(13) 0.0158(28) 0.260(44) Uiso 0.54 8 d calc PR 1
H212 H 0.7022(15) 0.3402(13) -0.1356(28) 0.260(44) Uiso 0.54 8 d calc PR 1
C22A C 0.7206(21) 0.4604(14) -0.0927(30) 0.181(6) Uani 0.54 8 d d PD 1
H221 H 0.6430(21) 0.4694(14) -0.0819(30) 0.260(44) Uiso 0.54 8 d calc PR 1
H222 H 0.7585(21) 0.4913(14) -0.0252(30) 0.260(44) Uiso 0.54 8 d calc PR 1
C23A C 0.7562(21) 0.4887(14) -0.2309(29) 0.181(6) Uani 0.54 8 d d PD 1
H231 H 0.7137(21) 0.4611(14) -0.2982(29) 0.260(44) Uiso 0.54 8 d calc PR 1
H232 H 0.7424(21) 0.5456(14) -0.2395(29) 0.260(44) Uiso 0.54 8 d calc PR 1
C24A C 0.8773(21) 0.4721(14) -0.2535(30) 0.181(6) Uani 0.54 8 d d PD 1
H241 H 0.9201(21) 0.5036(14) -0.1914(30) 0.260(44) Uiso 0.54 8 d calc PR 1
H242 H 0.8973(21) 0.4882(14) -0.3430(30) 0.260(44) Uiso 0.54 8 d calc PR 1
C25A C 0.9033(20) 0.3834(14) -0.2344(24) 0.181(6) Uani 0.54 8 d d PD 1
H251 H 0.8671(20) 0.3524(14) -0.3031(24) 0.260(44) Uiso 0.54 8 d calc PR 1
H252 H 0.9813(20) 0.3751(14) -0.2434(24) 0.260(44) Uiso 0.54 8 d calc PR 1
C21B C 0.7669(18) 0.3973(15) -0.0419(29) 0.181(6) Uani 0.46 8 d d PD 2
H213 H 0.7868(18) 0.4244(15) 0.0399(29) 0.260(44) Uiso 0.46 8 d calc PR 2
H214 H 0.7105(18) 0.3585(15) -0.0212(29) 0.260(44) Uiso 0.46 8 d calc PR 2
C22B C 0.7224(17) 0.4585(17) -0.1415(40) 0.181(6) Uani 0.46 8 d d PD 2
H223 H 0.6951(17) 0.4308(17) -0.2196(40) 0.260(44) Uiso 0.46 8 d calc PR 2
H224 H 0.6621(17) 0.4874(17) -0.1015(40) 0.260(44) Uiso 0.46 8 d calc PR 2
C23B C 0.8112(27) 0.5177(12) -0.1828(43) 0.181(6) Uani 0.46 8 d d PD 2
H233 H 0.8339(27) 0.5487(12) -0.1060(43) 0.260(44) Uiso 0.46 8 d calc PR 2
H234 H 0.7822(27) 0.5544(12) -0.2487(43) 0.260(44) Uiso 0.46 8 d calc PR 2
C24B C 0.9098(25) 0.4737(18) -0.2409(39) 0.181(6) Uani 0.46 8 d d PD 2
H243 H 0.9662(25) 0.5121(18) -0.2631(39) 0.260(44) Uiso 0.46 8 d calc PR 2
H244 H 0.8885(25) 0.4464(18) -0.3220(39) 0.260(44) Uiso 0.46 8 d calc PR 2
C25B C 0.9546(13) 0.4128(16) -0.1412(37) 0.181(6) Uani 0.46 8 d d PD 2
H253 H 1.0145(13) 0.3836(16) -0.1816(37) 0.260(44) Uiso 0.46 8 d calc PR 2
H254 H 0.9826(13) 0.4407(16) -0.0637(37) 0.260(44) Uiso 0.46 8 d calc PR 2
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 C20 2.105(9) 7_565 ?
Sn1 C20 2.105(9) . ?
Sn1 C10 2.19(2) . ?
Sn1 I1 2.729(2) . ?
C10 C11 1.525(13) . ?
C10 C11 1.525(13) 7_565 ?
C11 C12 1.522(14) . ?
C12 C13 1.522(14) . ?
C13 C12 1.522(14) 7_565 ?
C20 C25A 1.524(5) . ?
C20 C21A 1.525(5) . ?
C20 C25B 1.526(5) . ?
C20 C21B 1.526(5) . ?
C21A C22A 1.531(5) . ?
C22A C23A 1.530(5) . ?
C23A C24A 1.528(5) . ?
C24A C25A 1.529(5) . ?
C21B C22B 1.531(5) . ?
C22B C23B 1.529(5) . ?
C23B C24B 1.530(5) . ?
C24B C25B 1.530(5) . ?
