#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008956.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_2008956
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 (C2 F3 O2) (C6 H11)3]'
_chemical_formula_moiety         '[C10 H10 N3] +, [(C6 H11)3 (C2 F3 O2) Sn] +'
_chemical_formula_sum            'C32 H43 F6 N3 O4 Sn'
_chemical_formula_weight         766.38
_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                 99.678(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8548(8)
_cell_length_b                   10.9063(7)
_cell_length_c                   17.591(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3565.8(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.428
_[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               2008956
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 0.19190(4) 0.2500 0.0578(3) Uani d S 1 . . Sn
F1 0.5290(7) 0.1850(10) -0.0611(7) 0.124(2) Uani d PD 0.50 A -1 F
F2 0.4192(5) 0.1790(10) -0.0296(6) 0.124(2) Uani d PD 0.50 A -1 F
F3 0.4756(6) 0.3470(10) -0.0262(6) 0.124(2) Uani d PD 0.50 A -1 F
F1' 0.5340(10) 0.234(2) -0.0598(9) 0.202(5) Uani d PD 0.50 A -2 F
F2' 0.4690(10) 0.0910(10) -0.0286(8) 0.202(5) Uani d PD 0.50 A -2 F
F3' 0.4221(8) 0.264(2) -0.0392(9) 0.202(5) Uani d PD 0.50 A -2 F
O1 0.4771(3) 0.1964(5) 0.1167(3) 0.092(2) Uani d . 1 A . O
O2 0.5830(3) 0.2377(9) 0.0854(4) 0.115(2) Uani d . 1 A . O
N1 0.7007(5) 0.2440(10) 0.0153(6) 0.076(3) Uani d PD 0.50 C -3 N
N2 0.8062(8) 0.1420(10) 0.0069(6) 0.098(4) Uani d PGD 0.50 C -3 N
N2' 0.7806(7) 0.3760(10) -0.0318(7) 0.092(4) Uani d PGD 0.50 C -3 N
C1 0.4022(3) 0.0898(5) 0.2450(4) 0.072(2) Uani d D 1 B . C
C2 0.3352(3) 0.1665(6) 0.2183(7) 0.106(3) Uani d D 1 . . C
C3 0.2660(4) 0.0936(8) 0.2178(8) 0.139(4) Uani d D 1 B . C
C4 0.2660(4) -0.0257(9) 0.1768(6) 0.121(3) Uani d D 1 . . C
C5 0.3309(4) -0.1015(7) 0.2106(9) 0.170(6) Uani d D 1 B . C
C6 0.4002(4) -0.0292(7) 0.2037(9) 0.157(6) Uani d D 1 . . C
C7 0.5000 0.3860(8) 0.2500 0.119(5) Uani d SDU 1 B -3 C
C8 0.4419(9) 0.4560(10) 0.2810(10) 0.136(6) Uani d PDU 0.50 B -3 C
C9 0.4302(6) 0.5810(10) 0.237(2) 0.159(6) Uani d PDU 0.50 B -3 C
C10 0.5000 0.6540(10) 0.2500 0.170(7) Uani d SDU 1 B -3 C
C9' 0.5578(9) 0.5810(10) 0.2190(10) 0.159(6) Uani d PD 0.50 B -3 C
C8' 0.5706(5) 0.4570(10) 0.264(2) 0.136(6) Uani d PD 0.50 B -3 C
C11 0.5185(4) 0.2153(6) 0.0717(4) 0.079(2) Uiso d D 1 . . C
C12' 0.4868(5) 0.2180(10) -0.0108(6) 0.141(5) Uani d PD 0.50 A -2 C
C12 0.4868(5) 0.2180(10) -0.0108(6) 0.141(5) Uani d PD 0.50 A -1 C
C13 0.7370(7) 0.1460(10) 0.0244(6) 0.098(4) Uani d PGD 0.50 C -3 C
C14 0.7071(6) 0.043(2) 0.0524(7) 0.098(4) Uani d PGD 0.50 C -3 C
C15 0.7464(8) -0.0660(10) 0.0628(7) 0.098(4) Uani d PGD 0.50 C -3 C
C16 0.8155(8) -0.0700(10) 0.0453(7) 0.098(4) Uani d PGD 0.50 C -3 C
C17 0.8454(6) 0.0330(10) 0.0173(7) 0.098(4) Uani d PGD 0.50 C -3 C
C13' 0.7141(8) 0.3548(9) -0.0101(6) 0.092(4) Uani d PGD 0.50 C -3 C
C14' 0.6637(6) 0.4490(10) -0.0146(7) 0.092(4) Uani d PGD 0.50 C -3 C
C15' 0.6798(7) 0.5640(10) -0.0407(7) 0.092(4) Uani d PGD 0.50 C -3 C
C16' 0.7463(8) 0.5854(8) -0.0624(6) 0.092(4) Uani d PGD 0.50 C -3 C
C17' 0.7967(6) 0.4920(10) -0.0580(6) 0.092(4) Uani d PGD 0.50 C -3 C
H1 0.4000 0.0684 0.2987 0.107 Uiso calc R 1 . . H
H2A 0.3353 0.2367 0.2522 0.159 Uiso calc R 1 B . H
H2B 0.3364 0.1969 0.1667 0.159 Uiso calc R 1 . . H
H3A 0.2596 0.0785 0.2706 0.209 Uiso calc R 1 . . H
H3B 0.2254 0.1422 0.1932 0.209 Uiso calc R 1 . . H
H4A 0.2666 -0.0110 0.1225 0.182 Uiso calc R 1 B . H
H4B 0.2224 -0.0706 0.1811 0.182 Uiso calc R 1 . . H
H5A 0.3305 -0.1786 0.1830 0.254 Uiso calc R 1 . . H
H5B 0.3295 -0.1193 0.2643 0.254 Uiso calc R 1 . . H
H6A 0.4420 -0.0776 0.2253 0.236 Uiso calc R 1 B . H
H6B 0.4023 -0.0146 0.1498 0.236 Uiso calc R 1 . . H
H7 0.4852 0.4012 0.1947 0.179 Uiso calc PR 0.50 B -3 H
H8A 0.4563 0.4709 0.3357 0.204 Uiso calc PR 0.50 B -3 H
H8B 0.3976 0.4095 0.2732 0.204 Uiso calc PR 0.50 B -3 H
H9A 0.4151 0.5664 0.1821 0.238 Uiso calc PR 0.50 B -3 H
H9B 0.3927 0.6278 0.2554 0.238 Uiso calc PR 0.50 B -3 H
H10A 0.5150 0.6684 0.3047 0.255 Uiso calc PR 0.50 B -3 H
H10B 0.4929 0.7322 0.2241 0.255 Uiso calc PR 0.50 B -3 H
H9'1 0.6022 0.6278 0.2247 0.238 Uiso calc PR 0.50 B -3 H
H9'2 0.5425 0.5649 0.1640 0.238 Uiso calc PR 0.50 B -3 H
H8'1 0.6081 0.4100 0.2457 0.204 Uiso calc PR 0.50 B -3 H
H8'2 0.5854 0.4726 0.3185 0.204 Uiso calc PR 0.50 B -3 H
H1A 0.6588 0.2373 0.0281 0.114 Uiso calc PR 0.50 C -3 H
H14 0.6609 0.0458 0.0641 0.148 Uiso calc PR 0.50 C -3 H
H15 0.7264 -0.1350 0.0815 0.148 Uiso calc PR 0.50 C -3 H
H16 0.8418 -0.1428 0.0522 0.148 Uiso calc PR 0.50 C -3 H
H17 0.8917 0.0303 0.0056 0.148 Uiso calc PR 0.50 C -3 H
H2 0.8247 0.2059 -0.0105 0.148 Uiso calc PR 0.50 C -3 H
H14' 0.6193 0.4344 0.0000 0.137 Uiso calc PR 0.50 C -3 H
H15' 0.6461 0.6268 -0.0437 0.137 Uiso calc PR 0.50 C -3 H
H16' 0.7570 0.6626 -0.0799 0.137 Uiso calc PR 0.50 C -3 H
H17' 0.8411 0.5059 -0.0725 0.137 Uiso calc PR 0.50 C -3 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 0.0450(3) 0.0490(3) 0.0839(4) 0.000 0.0237(2) 0.000
F1 0.104(5) 0.175(7) 0.095(4) 0.010(4) 0.022(3) 0.006(4)
F2 0.104(5) 0.175(7) 0.095(4) 0.010(4) 0.022(3) 0.006(4)
F3 0.104(5) 0.175(7) 0.095(4) 0.010(4) 0.022(3) 0.006(4)
F1' 0.220(10) 0.25(2) 0.127(7) -0.030(10) 0.015(7) -0.017(8)
F2' 0.220(10) 0.25(2) 0.127(7) -0.030(10) 0.015(7) -0.017(8)
F3' 0.220(10) 0.25(2) 0.127(7) -0.030(10) 0.015(7) -0.017(8)
O1 0.067(3) 0.133(5) 0.084(3) -0.007(2) 0.034(2) 0.016(3)
O2 0.071(3) 0.175(6) 0.105(4) -0.011(4) 0.035(3) 0.012(4)
N1 0.051(5) 0.093(7) 0.089(7) 0.000(6) 0.029(5) -0.002(7)
N2 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
N2' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
C1 0.055(3) 0.068(4) 0.094(4) -0.009(3) 0.019(3) 0.008(3)
C2 0.051(4) 0.084(5) 0.182(9) -0.001(3) 0.017(5) 0.002(5)
C3 0.057(4) 0.128(8) 0.230(10) -0.006(5) 0.025(6) -0.015(9)
C4 0.077(5) 0.139(8) 0.147(8) -0.030(5) 0.014(5) -0.016(7)
C5 0.085(6) 0.072(5) 0.35(2) -0.027(5) 0.017(9) -0.014(8)
C6 0.069(5) 0.074(5) 0.33(2) -0.013(4) 0.037(7) -0.043(8)
C7 0.087(7) 0.058(6) 0.220(10) 0.02(2) 0.051(8) 0.01(2)
C8 0.099(7) 0.067(5) 0.25(2) 0.015(8) 0.050(10) 0.012(9)
C9 0.120(9) 0.076(6) 0.28(2) 0.011(10) 0.020(10) 0.020(10)
C10 0.170(10) 0.073(8) 0.26(2) 0.00(2) 0.010(10) 0.03(2)
C9' 0.120(9) 0.076(6) 0.28(2) 0.010(10) 0.020(10) 0.020(10)
C8' 0.099(7) 0.067(5) 0.25(2) 0.015(8) 0.050(10) 0.012(9)
C12 0.099(8) 0.21(2) 0.120(9) -0.012(9) 0.035(7) 0.022(9)
C12' 0.099(8) 0.21(2) 0.120(9) -0.012(9) 0.035(7) 0.022(9)
C13 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
C14 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
C15 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
C16 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
C17 0.100(6) 0.087(6) 0.109(8) 0.018(4) 0.020(5) 0.013(5)
C13' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
C14' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
C15' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
C16' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
C17' 0.098(6) 0.080(5) 0.095(7) 0.012(4) 0.009(4) 0.001(4)
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 . 2.143(5) yes
Sn1 C1 2_655 2.143(5) yes
Sn1 C7 . 2.117(9) yes
Sn1 O1 . 2.313(5) yes
Sn1 O1 2_655 2.313(5) yes
C12 F1 . 1.334(9) no
C12 F2 . 1.331(9) no
C12 F3 . 1.440(9) no
C12 C11 . 1.480(10) no
O1 C11 . 1.219(9) no
O2 C11 . 1.223(9) no
C1 C6 . 1.486(8) no
C1 C2 . 1.523(7) no
C2 C3 . 1.527(8) no
C3 C4 . 1.488(8) no
C4 C5 . 1.514(8) no
C5 C6 . 1.548(8) no
C7 C8 . 1.510(10) no
C7 C8' . 1.520(10) no
C8 C9 . 1.560(10) no
C9 C10 . 1.520(10) no
C10 C9' . 1.530(10) no
C9' C8' . 1.570(10) no
N1 C13 . 1.260(10) no
N1 C13' . 1.330(10) no
C13 C14 . 1.3900 no
C13 N2 . 1.3900 no
C14 C15 . 1.3900 no
C15 C16 . 1.3900 no
C16 C17 . 1.3900 no
C17 N2 . 1.3900 no
C13' C14' . 1.3900 no
C13' N2' . 1.3900 no
C14' C15' . 1.3900 no
C15' C16' . 1.3900 no
C16' C17' . 1.3900 no
C17' N2' . 1.3900 no