#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178494 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060579.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_4060579
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050549c
_journal_year                    2006
_chemical_formula_moiety         'C14 H25  N2 Sn, CL'
_chemical_formula_sum            'C14 H25 Cl N2 Sn'
_chemical_formula_weight         375.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.9471(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8090(3)
_cell_length_b                   16.3150(5)
_cell_length_c                   10.8910(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1592.90(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.566
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_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 0.5000 0.370194(8) 0.2500 0.01647(6) Uani 1 2 d S . .
C1 C 0.5000 0.24185(13) 0.2500 0.0163(4) Uani 1 2 d S . .
C2 C 0.45357(17) 0.20077(10) 0.33786(16) 0.0178(3) Uani 1 1 d . . .
C3 C 0.4563(2) 0.11520(10) 0.33925(19) 0.0235(4) Uani 1 1 d . . .
H3 H 0.4291 0.0864 0.3995 0.028 Uiso 1 1 calc R . .
C4 C 0.5000 0.07310(14) 0.2500 0.0263(5) Uani 1 2 d S . .
H4 H 0.5000 0.0161 0.2500 0.032 Uiso 1 2 calc SR . .
C5 C 0.39442(18) 0.25172(10) 0.42146(16) 0.0200(3) Uani 1 1 d . . .
H5A H 0.2878 0.2593 0.3727 0.024 Uiso 1 1 calc R . .
H5B H 0.4112 0.2230 0.5044 0.024 Uiso 1 1 calc R . .
C6 C 0.61872(19) 0.32405(12) 0.56457(17) 0.0270(4) Uani 1 1 d . . .
H6A H 0.6653 0.3768 0.5889 0.041 Uiso 1 1 calc R . .
H6B H 0.6792 0.2892 0.5361 0.041 Uiso 1 1 calc R . .
H6C H 0.6084 0.3000 0.6408 0.041 Uiso 1 1 calc R . .
C7 C 0.3799(2) 0.39017(11) 0.4971(2) 0.0269(4) Uani 1 1 d . . .
H7A H 0.3739 0.3693 0.5771 0.040 Uiso 1 1 calc R . .
H7B H 0.2813 0.3947 0.4273 0.040 Uiso 1 1 calc R . .
H7C H 0.4262 0.4432 0.5150 0.040 Uiso 1 1 calc R . .
C8 C 0.29809(19) 0.43843(11) 0.16602(19) 0.0262(4) Uani 1 1 d . . .
H8A H 0.2749 0.4496 0.0731 0.039 Uiso 1 1 calc R . .
H8B H 0.3097 0.4892 0.2138 0.039 Uiso 1 1 calc R . .
H8C H 0.2186 0.4073 0.1732 0.039 Uiso 1 1 calc R . .
N1 N 0.46959(15) 0.33359(9) 0.45345(13) 0.0188(3) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.33964(4) 0.2500 0.02361(12) Uani 1 2 d S . .
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 2.094(2) . ?
Sn1 C8 2.1279(16) . ?
Sn1 C8 2.1279(16) 2_655 ?
Sn1 N1 2.4273(13) 2_655 ?
Sn1 N1 2.4273(13) . ?
C1 C2 1.3878(18) 2_655 ?
C1 C2 1.3878(18) . ?
C2 C3 1.396(2) . ?
C2 C5 1.512(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C3 1.392(2) 2_655 ?
C4 H4 0.9300 . ?
C5 N1 1.497(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.480(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N1 1.480(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
