#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012748.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_2012748
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m363
_journal_page_last  m364
_publ_section_title
;
Dichlorobis(pyridine-\kN)bis(3,3,3-trifluoropropyl-\kC^1^)tin(IV)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Allouchi, Hassan'
  'Cotrait, Michel'
  'Jousseaume, Bernard'
  'Rascle, Marie-Claude'
  'Toupance, Thierry'
_chemical_formula_moiety  'C16 H18 Cl2 F6 N2 Sn'
_chemical_formula_sum  'C16 H18 Cl2 F6 N2 Sn'
_chemical_formula_structural  '[Sn (C3 H4 F3)2 (C5 H5 N)2 Cl2]'
_chemical_formula_iupac  '[Sn (C3 H4 F3)2 (C5 H5 N)2 Cl2]'
_chemical_formula_weight  541.92
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.4684(4)
_cell_length_b  10.3551(3)
_cell_length_c  9.4337(3)
_cell_angle_alpha  90
_cell_angle_beta  96.939(2)
_cell_angle_gamma  90
_cell_volume  1015.14(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.773
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sn1 0.0000 0.0000 0.0000 0.02684(13) Uani d S 1 . . Sn
  Cl2 -0.00700(8) -0.23863(7) -0.06075(10) 0.0414(2) Uani d . 1 . . Cl
  C3 0.1583(3) 0.0268(3) -0.1242(4) 0.0354(7) Uani d . 1 . . C
  H3A 0.1846 -0.0573 -0.1557 0.042 Uiso calc R 1 . . H
  H3B 0.1277 0.0763 -0.2088 0.042 Uiso calc R 1 . . H
  C4 0.2745(3) 0.0936(4) -0.0487(4) 0.0447(8) Uani d . 1 . . C
  H4A 0.2474 0.1744 -0.0096 0.054 Uiso calc R 1 . . H
  H4B 0.3104 0.0401 0.0308 0.054 Uiso calc R 1 . . H
  C5 0.3767(3) 0.1211(4) -0.1400(4) 0.0461(9) Uani d . 1 . . C
  F6 0.3388(3) 0.1981(3) -0.2488(3) 0.0849(8) Uani d . 1 . . F
  F7 0.4795(2) 0.1764(3) -0.0687(3) 0.0819(8) Uani d . 1 . . F
  F8 0.4211(3) 0.0159(2) -0.1997(4) 0.0820(10) Uani d . 1 . . F
  N11 0.1432(3) -0.0433(3) 0.2082(3) 0.0321(6) Uani d . 1 . . N
  C12 0.1443(4) 0.0301(3) 0.3242(4) 0.0421(9) Uani d . 1 . . C
  H12 0.0856 0.0976 0.3227 0.051 Uiso calc R 1 . . H
  C13 0.2284(5) 0.0106(3) 0.4465(5) 0.0509(11) Uani d . 1 . . C
  H13 0.2249 0.0621 0.5268 0.061 Uiso calc R 1 . . H
  C14 0.3178(4) -0.0870(4) 0.4466(4) 0.0530(10) Uani d . 1 . . C
  H14 0.3788 -0.0997 0.5255 0.064 Uiso calc R 1 . . H
  C15 0.3157(3) -0.1646(4) 0.3301(4) 0.0480(9) Uani d . 1 . . C
  H15 0.3734 -0.2328 0.3298 0.058 Uiso calc R 1 . . H
  C16 0.2274(3) -0.1411(3) 0.2128(3) 0.0392(8) Uani d . 1 . . C
  H16 0.2260 -0.1951 0.1338 0.047 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sn1 0.02396(17) 0.02785(19) 0.0290(2) -0.00012(10) 0.00447(11) -0.00111(11)
  Cl2 0.0444(5) 0.0301(4) 0.0505(5) -0.0008(3) 0.0087(3) -0.0057(4)
  C3 0.0294(17) 0.0450(18) 0.0329(18) -0.0048(13) 0.0090(13) -0.0009(14)
  C4 0.0302(19) 0.063(2) 0.0408(19) -0.0118(16) 0.0051(14) -0.0028(17)
  C5 0.036(2) 0.057(2) 0.046(2) -0.0119(16) 0.0033(15) -0.0005(18)
  F6 0.0705(18) 0.108(2) 0.0747(17) -0.0221(15) 0.0043(13) 0.0432(16)
  F7 0.0457(14) 0.129(2) 0.0705(16) -0.0432(15) 0.0051(11) -0.0144(17)
  F8 0.0563(18) 0.086(2) 0.112(3) -0.0079(12) 0.0438(17) -0.0251(15)
  N11 0.0308(15) 0.0362(13) 0.0296(15) 0.0003(12) 0.0047(11) 0.0031(12)
  C12 0.051(2) 0.0378(17) 0.036(2) 0.0064(15) 0.0001(16) -0.0015(15)
  C13 0.060(3) 0.051(2) 0.038(2) -0.0007(17) -0.0071(19) -0.0064(16)
  C14 0.052(2) 0.057(2) 0.045(2) -0.0028(19) -0.0146(17) 0.0096(18)
  C15 0.035(2) 0.053(2) 0.055(2) 0.0101(16) 0.0045(16) 0.0149(18)
  C16 0.040(2) 0.0405(18) 0.0379(18) 0.0049(15) 0.0064(14) 0.0016(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sn1 C3 . 2.160(3) yes
  Sn1 N11 . 2.365(3) yes
  Sn1 Cl2 . 2.5357(7) yes
  C3 C4 . 1.502(4) yes
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.479(5) yes
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 F6 . 1.322(4) yes
  C5 F7 . 1.328(4) yes
  C5 F8 . 1.336(4) yes
  N11 C12 . 1.331(5) yes
  N11 C16 . 1.340(4) yes
  C12 C13 . 1.379(5) yes
  C12 H12 . 0.9300 ?
  C13 C14 . 1.377(6) yes
  C13 H13 . 0.9300 ?
  C14 C15 . 1.359(5) yes
  C14 H14 . 0.9300 ?
  C15 C16 . 1.375(5) yes
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
_cod_database_code 2012748