#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101197.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_4101197
loop_
_publ_author_name
'Burck, Sebastian'
'Gudat, Dietrich'
'Nieger, Martin'
'Du Mont, Wolf-Walter'
_publ_section_title
;
 P-Hydrogen substituted 1,3,2-Diazaphospholenes: Molecular Hydrides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057827j
_journal_year                    2006
_chemical_formula_moiety         'C10 H20 N2 P - Sn Cl3'
_chemical_formula_sum            'C10 H20 Cl3 N2 P Sn'
_chemical_formula_weight         424.29
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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                   12.7132(3)
_cell_length_b                   17.4583(5)
_cell_length_c                   7.7723(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1725.07(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.634
_cod_database_code               4101197
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_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
P1 P 0.37355(6) 0.7500 0.60570(9) 0.01978(17) Uani 1 2 d S . .
N1 N 0.33804(12) 0.68250(10) 0.7445(2) 0.0226(4) Uani 1 1 d . . .
C1 C 0.29856(16) 0.71173(14) 0.8937(3) 0.0319(5) Uani 1 1 d . . .
H1 H 0.2740 0.6813 0.9867 0.038 Uiso 1 1 calc R . .
C11 C 0.34855(17) 0.59778(13) 0.7150(4) 0.0413(6) Uani 1 1 d . . .
C12 C 0.2387(2) 0.56292(15) 0.7184(4) 0.0535(8) Uani 1 1 d . . .
H12A H 0.2066 0.5718 0.8313 0.080 Uiso 1 1 calc R . .
H12B H 0.2434 0.5077 0.6971 0.080 Uiso 1 1 calc R . .
H12C H 0.1953 0.5868 0.6290 0.080 Uiso 1 1 calc R . .
C13 C 0.4170(2) 0.56521(18) 0.8615(5) 0.0739(12) Uani 1 1 d . . .
H13A H 0.3825 0.5746 0.9722 0.111 Uiso 1 1 calc R . .
H13B H 0.4860 0.5903 0.8604 0.111 Uiso 1 1 calc R . .
H13C H 0.4262 0.5100 0.8450 0.111 Uiso 1 1 calc R . .
C14 C 0.3999(2) 0.58497(16) 0.5405(5) 0.0594(9) Uani 1 1 d . . .
H14A H 0.4703 0.6078 0.5403 0.089 Uiso 1 1 calc R . .
H14B H 0.3569 0.6089 0.4507 0.089 Uiso 1 1 calc R . .
H14C H 0.4055 0.5299 0.5182 0.089 Uiso 1 1 calc R . .
Sn1 Sn 0.535259(16) 0.7500 0.16966(3) 0.03089(9) Uani 1 2 d S . .
Cl2 Cl 0.65707(6) 0.64523(4) 0.24647(8) 0.0527(2) Uani 1 1 d . . .
Cl1 Cl 0.58751(5) 0.7500 -0.13416(9) 0.02688(18) 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
P1 N1 1.6601(17) 7_575 ?
P1 N1 1.6601(17) . ?
P1 Sn1 3.9638(7) . ?
N1 C1 1.363(3) . ?
N1 C11 1.503(3) . ?
C1 C1 1.336(5) 7_575 ?
C1 H1 0.9500 . ?
C11 C14 1.522(4) . ?
C11 C12 1.524(3) . ?
C11 C13 1.542(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Sn1 Cl1 2.4530(7) . ?
Sn1 Cl2 2.4699(7) 7_575 ?
Sn1 Cl2 2.4699(7) . ?
