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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/00/8100075.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_8100075
loop_
_publ_author_name
'Couce, Maria D.'
'Faraglia, Giuseppina'
'Russo, Umberto'
'Graziani, Rodolfo'
'Valle, Giovanni'
_publ_section_title
;
Crystal structure of chlorodimethyl(2-aminoethanethiolato)tin(IV), 
(NH₂CH₂CH₂S)SnCl(CH₃)₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               196
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C4 H12 Cl N S Sn'
_chemical_formula_weight         260.34
_chemical_name_common            chlorodimethyl(2-aminoethanethiolato)tin(IV)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.422(2)
_cell_length_b                   11.475(2)
_cell_length_c                   13.582(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1780.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.942
_cod_original_formula_sum        'C4 H12 Cl1 N1 S1 Sn1'
_cod_database_code               8100075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, y, -z-1/2'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.10884(3) 0.20642(3) 0.21909(3) 0.03034(18) Uani 1 8 c d . . .
S1 S 0.27957(14) 0.22700(13) 0.11561(12) 0.0428(4) Uani 1 8 c d . . .
Cl1 Cl 0.15111(16) 0.41658(14) 0.27973(11) 0.0466(4) Uani 1 8 c d . . .
N1 N 0.1119(4) 0.0232(4) 0.1492(4) 0.0371(11) Uani 1 8 c d . . .
H1N H 0.1586 -0.0243 0.1843 0.044 Uiso 1 8 c calc R . .
H2N H 0.0392 -0.0072 0.1487 0.044 Uiso 1 8 c calc R . .
C1 C 0.1152(6) 0.1392(7) 0.3642(5) 0.0544(18) Uani 1 8 c d . . .
H1A H 0.1219 0.2024 0.4102 0.082 Uiso 1 8 c calc R . .
H1B H 0.1818 0.0887 0.3708 0.082 Uiso 1 8 c calc R . .
H1C H 0.0450 0.0961 0.3775 0.082 Uiso 1 8 c calc R . .
C2 C -0.0465(6) 0.2547(7) 0.1441(5) 0.0528(16) Uani 1 8 c d . . .
H2A H -0.1016 0.1916 0.1468 0.079 Uiso 1 8 c calc R . .
H2B H -0.0284 0.2721 0.0766 0.079 Uiso 1 8 c calc R . .
H2C H -0.0797 0.3223 0.1749 0.079 Uiso 1 8 c calc R . .
C3 C 0.1559(6) 0.0336(5) 0.0481(4) 0.0427(13) Uani 1 8 c d . . .
H3A H 0.1027 0.0808 0.0093 0.051 Uiso 1 8 c calc R . .
H3B H 0.1607 -0.0430 0.0181 0.051 Uiso 1 8 c calc R . .
C4 C 0.2747(5) 0.0889(5) 0.0495(4) 0.0411(13) Uani 1 8 c d . . .
H4A H 0.3000 0.1018 -0.0178 0.049 Uiso 1 8 c calc R . .
H4B H 0.3296 0.0353 0.0798 0.049 Uiso 1 8 c 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 C2 2.119(6) . ?
Sn1 C1 2.118(6) . ?
Sn1 N1 2.307(5) . ?
Sn1 S1 2.4154(15) . ?
Sn1 Cl1 2.5937(16) . ?
S1 C4 1.823(6) . ?
N1 C3 1.467(8) . ?
C3 C4 1.498(8) . ?
