#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008955.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_2008955
loop_
_publ_author_name
'Ng, Seik Weng'
_publ_section_title
;
2,2'-Iminodipyridinium(1+) dichlorotriphenylstannate and
2,2'-iminodipyridinium(1+) tricyclohexylbis(trifluoroacetato)stannate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C10 H10 N3) [Sn Cl2 (C6 H5)3]'
_chemical_formula_moiety         '(C10 H10 N3) +, [(C6 H5)3 Cl2 Sn] -'
_chemical_formula_sum            'C28 H25 Cl2 N3 Sn'
_chemical_formula_weight         593.10
_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                 91.443(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2830(10)
_cell_length_b                   10.6940(10)
_cell_length_c                   15.038(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2617.7(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.505
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008955
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_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 0.5000 0.15646(5) 0.2500 0.0348(2) Uani d S 1 . . Sn
Cl1 0.49080(10) 0.1728(2) 0.42350(10) 0.0537(4) Uani d . 1 . . Cl
N1 0.3146(7) 0.2314(9) 0.4920(5) 0.053(3) Uani d PD 0.50 A -1 N
N2 0.1941(9) 0.1390(10) 0.5342(7) 0.072(5) Uani d PGD 0.50 A -1 N
N2' 0.2116(8) 0.3780(10) 0.4897(7) 0.056(3) Uani d PGD 0.50 A -1 C
C1 0.6139(3) 0.2530(5) 0.2618(4) 0.0380(10) Uani d . 1 . . C
C2 0.6238(5) 0.3622(6) 0.3126(5) 0.056(2) Uani d . 1 . . C
C3 0.7001(5) 0.4168(8) 0.3228(5) 0.069(2) Uani d . 1 . . C
C4 0.7667(5) 0.3675(8) 0.2823(6) 0.071(2) Uani d . 1 . . C
C5 0.7596(4) 0.2599(7) 0.2354(5) 0.061(2) Uani d . 1 . . C
C6 0.6829(4) 0.2037(7) 0.2242(4) 0.0490(10) Uani d . 1 . . C
C7 0.5000 -0.0459(8) 0.2500 0.041(2) Uani d S 1 . . C
C8 0.4962(4) -0.1108(7) 0.1714(4) 0.0490(10) Uani d . 1 . . C
C9 0.4968(5) -0.2412(7) 0.1715(5) 0.063(2) Uani d . 1 . . C
C10 0.5000 -0.3070(10) 0.2500 0.066(3) Uani d S 1 . . C
C11 0.2776(9) 0.1300(10) 0.5179(6) 0.072(5) Uani d PGD 0.50 A -1 C
C12 0.3182(6) 0.017(2) 0.5294(7) 0.072(5) Uani d PGD 0.50 A -1 C
C13 0.2753(9) -0.0880(10) 0.5573(7) 0.072(5) Uani d PGD 0.50 A -1 C
C14 0.1918(9) -0.0790(10) 0.5736(8) 0.072(5) Uani d PGD 0.50 A -1 C
C15 0.1513(6) 0.034(2) 0.5621(8) 0.072(5) Uani d PGD 0.50 A -1 C
C11' 0.2935(8) 0.3472(7) 0.4776(7) 0.056(3) Uani d PGD 0.50 A -1 N
C12' 0.3481(6) 0.4370(10) 0.4483(7) 0.056(3) Uani d PGD 0.50 A -1 C
C13' 0.3208(7) 0.5580(10) 0.4312(6) 0.056(3) Uani d PGD 0.50 A -1 C
C14' 0.2389(8) 0.5891(8) 0.4433(7) 0.056(3) Uani d PGD 0.50 A -1 C
C15' 0.1843(6) 0.4990(10) 0.4725(7) 0.056(3) Uani d PGD 0.50 A -1 C
H2 0.5787 0.3980 0.3395 0.083 Uiso calc R 1 . . H
H3 0.7062 0.4880 0.3578 0.104 Uiso calc R 1 . . H
H4 0.8172 0.4080 0.2869 0.107 Uiso calc R 1 . . H
H5 0.8057 0.2236 0.2108 0.091 Uiso calc R 1 . . H
H6 0.6782 0.1310 0.1904 0.073 Uiso calc R 1 . . H
H8 0.4932 -0.0676 0.1177 0.074 Uiso calc R 1 . . H
H9 0.4949 -0.2843 0.1178 0.094 Uiso calc R 1 . . H
H10 0.5000 -0.3937 0.2500 0.100 Uiso calc SR 1 . . H
H1 0.3657 0.2185 0.4819 0.080 Uiso calc PR 0.50 A -1 H
H12 0.3740 0.0108 0.5185 0.107 Uiso calc PR 0.50 A -1 H
H13 0.3024 -0.1640 0.5650 0.107 Uiso calc PR 0.50 A -1 H
H14 0.1631 -0.1494 0.5923 0.107 Uiso calc PR 0.50 A -1 H
H15 0.0954 0.0399 0.5731 0.107 Uiso calc PR 0.50 A -1 H
H2a 0.1690 0.2089 0.5271 0.107 Uiso calc PR 0.50 A -1 H
H12' 0.4029 0.4167 0.4402 0.084 Uiso calc PR 0.50 A -1 H
H13' 0.3573 0.6187 0.4117 0.084 Uiso calc PR 0.50 A -1 H
H14' 0.2206 0.6701 0.4319 0.084 Uiso calc PR 0.50 A -1 H
H15' 0.1295 0.5196 0.4806 0.084 Uiso calc PR 0.50 A -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 0.0253(3) 0.0365(3) 0.0427(3) 0.000 0.0017(2) 0.000
Cl1 0.0573(9) 0.0680(10) 0.0362(8) 0.0090(7) 0.0081(6) 0.0010(6)
N1 0.044(6) 0.066(7) 0.051(6) 0.008(5) 0.010(5) 0.004(5)
N2 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
N2' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
C1 0.033(3) 0.036(3) 0.043(3) -0.002(2) 0.000(2) 0.004(2)
C2 0.057(4) 0.052(4) 0.057(4) -0.003(3) 0.006(3) -0.005(3)
C3 0.078(5) 0.058(4) 0.071(5) -0.021(4) -0.004(4) -0.009(4)
C4 0.049(4) 0.078(5) 0.086(5) -0.024(4) -0.009(4) 0.016(4)
C5 0.033(3) 0.070(5) 0.079(5) -0.002(3) 0.005(3) 0.010(4)
C6 0.038(3) 0.055(4) 0.053(3) 0.000(3) 0.005(3) 0.001(3)
C7 0.032(4) 0.040(4) 0.050(5) 0.000 0.002(3) 0.000
C8 0.047(3) 0.049(3) 0.051(4) 0.004(3) 0.002(3) -0.003(3)
C9 0.067(5) 0.052(4) 0.070(5) 0.001(3) -0.005(4) -0.013(3)
C10 0.074(7) 0.038(5) 0.087(8) 0.000 -0.009(6) 0.000
C11 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
C12 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
C13 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
C14 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
C15 0.076(7) 0.070(7) 0.069(7) 0.006(4) -0.004(4) 0.014(4)
C11' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
C12' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
C13' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
C14' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
C15' 0.072(6) 0.044(5) 0.051(5) 0.002(3) 0.000(3) 0.006(3)
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 C1 . 2.127(5) yes
Sn1 C1 2_655 2.127(5) yes
Sn1 C7 . 2.164(8) yes
Sn1 Cl1 . 2.622(2) yes
Sn1 Cl1 2_655 2.622(2) yes
C1 C6 . 1.375(8) no
C1 C2 . 1.403(9) no
C2 C3 . 1.380(10) no
C3 C4 . 1.360(10) no
C4 C5 . 1.350(10) no
C5 C6 . 1.392(9) no
C7 C8 . 1.371(8) no
C7 C8 2_655 1.371(8) no
C8 C9 . 1.400(10) no
C9 C10 . 1.373(9) no
C10 C9 2_655 1.373(9) no
N1 C11' . 1.300(10) no
N1 C11 . 1.310(10) no
C11 C12 . 1.3900 no
C11 N2 . 1.3900 no
C12 C13 . 1.3900 no
C13 C14 . 1.3900 no
C14 C15 . 1.3900 no
C15 N2 . 1.3900 no
C11' C12' . 1.3900 no
C11' N2' . 1.3900 no
C12' C13' . 1.3900 no
C13' C14' . 1.3900 no
C14' C15' . 1.3900 no
C15' N2' . 1.3900 no