#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013267.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_2013267
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m207
_journal_page_last  m211
_publ_section_title
;
Isostructural or not? Adducts of some aryltin halides with
(E)-1,2-bis(4-pyridyl)ethene
;
_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
  'Bajue, Stanley A.'
  'Lewis, Choy'
  'Clarke, Karen'
  'Bramwell, Fitzgerald B.'
  'Patrick, Brian O.'
  'Brock, Carolyn Pratt'
_chemical_formula_moiety  'C48 H40 Cl2 N2 Sn2'
_chemical_formula_sum  'C48 H40 Cl2 N2 Sn2'
_chemical_formula_iupac  '[Sn2 (C6 H5)6 Cl2 (C12 H10 N2)]'
_chemical_formula_weight  953.10
_chemical_melting_point  187-189_C
_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  15.767(2)
_cell_length_b  14.640(2)
_cell_length_c  19.148(3)
_cell_angle_alpha  90.
_cell_angle_beta  102.340(10)
_cell_angle_gamma  90.
_cell_volume  4317.8(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.466
_diffrn_ambient_temperature  293.0(10)
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 0.906500(10)
  0.775530(10)
  0.049020(10)
  0.04510(10)
  Uani d . 1 . . Sn
  Sn2 0.645260(10)
  0.250330(10)
  0.596720(10)
  0.04460(10)
  Uani d . 1 . . Sn
  Cl1 0.97577(5) 0.86925(5) -0.03080(4) 0.0602(2) Uani d . 1 . . Cl
  Cl2 0.58979(6) 0.15925(6) 0.68908(4) 0.0644(2) Uani d . 1 . . Cl
  N1 0.84631(15) 0.67614(16) 0.13133(12) 0.0463(6) Uani d . 1 . . N
  N2 0.69884(15) 0.33554(15) 0.50291(11) 0.0426(6) Uani d . 1 . . N
  C1 0.7902(2) 0.6082(2) 0.11174(15) 0.0514(8) Uani d . 1 . . C
  H1 0.7688 0.5984 0.0632 0.062 Uiso calc R 1 . . H
  C2 0.76216(19) 0.5517(2) 0.15959(14) 0.0487(8) Uani d . 1 . . C
  H2 0.7235 0.5046 0.1431 0.058 Uiso calc R 1 . . H
  C3 0.79165(18) 0.56517(18) 0.23251(13) 0.0391(7) Uani d . 1 . . C
  C4 0.8508(2) 0.6357(2) 0.25269(14) 0.0510(8) Uani d . 1 . . C
  H4 0.8726 0.6478 0.3009 0.061 Uiso calc R 1 . . H
  C5 0.8767(2) 0.6871(2) 0.20148(15) 0.0538(8) Uani d . 1 . . C
  H5 0.9179 0.7325 0.2163 0.065 Uiso calc R 1 . . H
  C6 0.75999(18) 0.50654(18) 0.28323(14) 0.0432(7) Uani d . 1 . . C
  H6 0.7163 0.4651 0.2644 0.052 Uiso calc R 1 . . H
  C7 0.7986(2) 0.7426(2) -0.03475(17) 0.0594(9) Uani d . 1 . . C
  C8 0.8078(4) 0.6933(3) -0.0920(3) 0.141(2) Uani d . 1 . . C
  H8 0.8618 0.6686 -0.0933 0.169 Uiso calc R 1 . . H
  C9 0.7384(5) 0.6787(4) -0.1493(3) 0.178(4) Uani d . 1 . . C
  H9 0.7465 0.6427 -0.1873 0.214 Uiso calc R 1 . . H
  C10 0.6615(5) 0.7143(6) -0.1509(3) 0.171(4) Uani d . 1 . . C
  H10 0.6150 0.7026 -0.1887 0.205 Uiso calc R 1 . . H
  C11 0.6523(4) 0.7685(6) -0.0962(3) 0.220(5) Uani d . 1 . . C
  H11 0.5992 0.7968 -0.0973 0.264 Uiso calc R 1 . . H
  C12 0.7204(3) 0.7828(5) -0.0380(2) 0.163(3) Uani d . 1 . . C
  H12 0.7124 0.8205 -0.0009 0.195 Uiso calc R 1 . . H
  C13 1.01753(19) 0.6884(2) 0.07668(14) 0.0449(7) Uani d . 1 . . C
  C14 1.0106(2) 0.5944(2) 0.07987(17) 0.0626(9) Uani d . 1 . . C
  H14 0.9559 0.5675 0.0712 0.075 Uiso calc R 1 . . H
  C15 1.0833(3) 0.5401(2) 0.0956(2) 0.0811(11) Uani d . 1 . . C
  H15 1.0770 0.4770 0.0965 0.097 Uiso calc R 1 . . H
  C16 1.1648(3) 0.5774(3) 0.11018(18) 0.0740(11) Uani d . 1 . . C
  H16 1.2137 0.5401 0.1209 0.089 Uiso calc R 1 . . H
  C17 1.1731(2) 0.6702(3) 0.10864(16) 0.0647(9) Uani d . 1 . . C
  H17 1.2280 0.6966 0.1196 0.078 Uiso calc R 1 . . H
  C18 1.1003(2) 0.7252(2) 0.09078(16) 0.0563(8) Uani d . 1 . . C
  H18 1.1071 0.7881 0.0882 0.068 Uiso calc R 1 . . H
  C19 0.8867(2) 0.8858(2) 0.11742(14) 0.0466(7) Uani d . 1 . . C
  C20 0.8132(2) 0.8918(2) 0.14626(17) 0.0625(9) Uani d . 1 . . C
  H20 0.7713 0.8462 0.1364 0.075 Uiso calc R 1 . . H
  C21 0.8010(3) 0.9642(3) 0.18934(18) 0.0756(11) Uani d . 1 . . C
  H21 0.7512 0.9670 0.2080 0.091 Uiso calc R 1 . . H
  C22 0.8617(3) 1.0316(3) 0.20455(17) 0.0762(11) Uani d . 1 . . C
  H22 0.8541 1.0796 0.2344 0.091 Uiso calc R 1 . . H
  C23 0.9335(3) 1.0283(2) 0.17583(18) 0.0752(11) Uani d . 1 . . C
  H23 0.9744 1.0749 0.1855 0.090 Uiso calc R 1 . . H
  C24 0.9463(2) 0.9565(2) 0.13261(15) 0.0563(8) Uani d . 1 . . C
  H24 0.9957 0.9555 0.1133 0.068 Uiso calc R 1 . . H
  C25 0.7671(2) 0.3907(2) 0.52193(14) 0.0523(8) Uani d . 1 . . C
  H25 0.7959 0.3915 0.5697 0.063 Uiso calc R 1 . . H
  C26 0.79732(19) 0.4464(2) 0.47512(13) 0.0487(8) Uani d . 1 . . C
  H26 0.8455 0.4833 0.4912 0.058 Uiso calc R 1 . . H
  C27 0.75588(18) 0.44740(18) 0.40382(13) 0.0387(7) Uani d . 1 . . C
  C28 0.68605(19) 0.3885(2) 0.38354(14) 0.0479(8) Uani d . 1 . . C
  H28 0.6569 0.3853 0.3359 0.057 Uiso calc R 1 . . H
  C29 0.66016(19) 0.3351(2) 0.43373(14) 0.0467(7) Uani d . 1 . . C
  H29 0.6130 0.2963 0.4189 0.056 Uiso calc R 1 . . H
  C30 0.78769(19) 0.50694(19) 0.35342(14) 0.0457(7) Uani d . 1 . . C
  H30 0.8311 0.5485 0.3725 0.055 Uiso calc R 1 . . H
  C31 0.5699(2) 0.1756(2) 0.51025(14) 0.0524(8) Uani d . 1 . . C
  C32 0.6017(3) 0.0951(3) 0.48698(18) 0.0812(12) Uani d . 1 . . C
  H32 0.6554 0.0729 0.5106 0.097 Uiso calc R 1 . . H
  C33 0.5542(4) 0.0475(3) 0.4290(2) 0.1070(16) Uani d . 1 . . C
  H33 0.5755 -0.0068 0.4143 0.128 Uiso calc R 1 . . H
  C34 0.4766(4) 0.0807(4) 0.3938(3) 0.1130(19) Uani d . 1 . . C
  H34 0.4451 0.0488 0.3547 0.136 Uiso calc R 1 . . H
  C35 0.4438(3) 0.1596(4) 0.4144(2) 0.1082(16) Uani d . 1 . . C
  H35 0.3908 0.1820 0.3893 0.130 Uiso calc R 1 . . H
  C36 0.4906(2) 0.2065(3) 0.47367(19) 0.0734(10) Uani d . 1 . . C
  H36 0.4677 0.2598 0.4887 0.088 Uiso calc R 1 . . H
  C37 0.77627(19) 0.20700(19) 0.63366(14) 0.0447(7) Uani d . 1 . . C
  C38 0.8136(2) 0.2014(2) 0.70618(15) 0.0543(8) Uani d . 1 . . C
  H38 0.7817 0.2190 0.7396 0.065 Uiso calc R 1 . . H
  C39 0.8969(2) 0.1701(3) 0.72902(18) 0.0702(10) Uani d . 1 . . C
  H39 0.9208 0.1672 0.7778 0.084 Uiso calc R 1 . . H
  C40 0.9453(2) 0.1430(3) 0.6814(2) 0.0757(11) Uani d . 1 . . C
  H40 1.0016 0.1214 0.6974 0.091 Uiso calc R 1 . . H
  C41 0.9093(2) 0.1483(2) 0.60917(19) 0.0749(11) Uani d . 1 . . C
  H41 0.9414 0.1303 0.5761 0.090 Uiso calc R 1 . . H
  C42 0.8263(2) 0.1802(2) 0.58608(16) 0.0621(9) Uani d . 1 . . C
  H42 0.8030 0.1838 0.5373 0.075 Uiso calc R 1 . . H
  C43 0.60078(19) 0.3782(2) 0.63023(15) 0.0507(8) Uani d . 1 . . C
  C44 0.5816(2) 0.4526(2) 0.58515(17) 0.0738(11) Uani d . 1 . . C
  H44 0.5868 0.4472 0.5379 0.089 Uiso calc R 1 . . H
  C45 0.5552(3) 0.5344(3) 0.6085(2) 0.0991(15) Uani d . 1 . . C
  H45 0.5430 0.5834 0.5771 0.119 Uiso calc R 1 . . H
  C46 0.5466(3) 0.5443(3) 0.6772(3) 0.0988(15) Uani d . 1 . . C
  H46 0.5272 0.5994 0.6923 0.119 Uiso calc R 1 . . H
  C47 0.5663(3) 0.4741(3) 0.7232(2) 0.0995(15) Uani d . 1 . . C
  H47 0.5621 0.4815 0.7706 0.119 Uiso calc R 1 . . H
  C48 0.5931(3) 0.3900(3) 0.70038(17) 0.0789(12) Uani d . 1 . . C
  H48 0.6058 0.3418 0.7326 0.095 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 0.04754(14) 0.04487(13) 0.04482(12) -0.00070(10) 0.01406(10) 0.01163(9)
  Sn2 0.05314(15) 0.04773(13) 0.03361(11) 0.00572(10) 0.01081(9) 0.00718(8)
  Cl1 0.0647(6) 0.0594(5) 0.0630(5) 0.0019(4) 0.0277(4) 0.0262(4)
  Cl2 0.0651(6) 0.0797(6) 0.0513(4) 0.0028(4) 0.0192(4) 0.0270(4)
  N1 0.0487(16) 0.0496(15) 0.0425(13) -0.0091(12) 0.0140(12) 0.0109(11)
  N2 0.0541(16) 0.0455(14) 0.0298(12) -0.0017(12) 0.0126(11) 0.0051(10)
  C1 0.058(2) 0.060(2) 0.0362(15) -0.0129(17) 0.0107(15) 0.0064(14)
  C2 0.058(2) 0.0486(18) 0.0393(16) -0.0155(15) 0.0095(14) 0.0019(13)
  C3 0.0439(18) 0.0388(16) 0.0369(15) -0.0021(13) 0.0138(13) 0.0039(12)
  C4 0.065(2) 0.0505(19) 0.0356(15) -0.0136(16) 0.0059(14) 0.0039(13)
  C5 0.059(2) 0.0529(19) 0.0483(18) -0.0201(16) 0.0078(15) 0.0078(15)
  C6 0.0513(19) 0.0394(16) 0.0405(16) -0.0109(14) 0.0131(14) 0.0029(13)
  C7 0.063(2) 0.068(2) 0.0455(19) -0.0127(18) 0.0079(17) 0.0148(16)
  C8 0.175(5) 0.100(4) 0.111(4) 0.054(4) -0.050(4) -0.044(3)
  C9 0.245(9) 0.119(5) 0.120(5) 0.009(6) -0.075(6) -0.047(4)
  C10 0.129(6) 0.280(10) 0.080(4) -0.098(6) -0.030(4) 0.034(5)
  C11 0.063(4) 0.522(15) 0.069(3) -0.019(6) 0.001(3) 0.004(6)
  C12 0.059(3) 0.366(9) 0.062(3) 0.010(4) 0.010(2) -0.019(4)
  C13 0.0492(19) 0.0477(18) 0.0399(15) 0.0012(15) 0.0142(14) 0.0099(13)
  C14 0.059(2) 0.047(2) 0.085(2) -0.0018(17) 0.0211(19) 0.0088(17)
  C15 0.079(3) 0.050(2) 0.120(3) 0.012(2) 0.035(3) 0.018(2)
  C16 0.068(3) 0.077(3) 0.081(3) 0.024(2) 0.027(2) 0.025(2)
  C17 0.050(2) 0.085(3) 0.061(2) -0.004(2) 0.0156(17) 0.0094(19)
  C18 0.057(2) 0.055(2) 0.060(2) -0.0041(18) 0.0187(17) 0.0084(16)
  C19 0.052(2) 0.0469(18) 0.0416(16) 0.0037(15) 0.0120(14) 0.0148(13)
  C20 0.062(2) 0.056(2) 0.074(2) 0.0007(18) 0.0268(19) 0.0109(18)
  C21 0.097(3) 0.072(3) 0.070(2) 0.022(2) 0.043(2) 0.015(2)
  C22 0.119(4) 0.064(3) 0.045(2) 0.014(2) 0.015(2) 0.0057(17)
  C23 0.095(3) 0.065(2) 0.058(2) -0.014(2) 0.001(2) -0.0042(19)
  C24 0.058(2) 0.060(2) 0.0483(18) -0.0041(17) 0.0072(16) 0.0105(16)
  C25 0.067(2) 0.056(2) 0.0288(14) -0.0105(17) 0.0008(14) 0.0024(13)
  C26 0.057(2) 0.0526(19) 0.0353(15) -0.0137(15) 0.0068(14) -0.0010(13)
  C27 0.0461(18) 0.0391(16) 0.0331(14) -0.0033(13) 0.0137(13) 0.0007(12)
  C28 0.053(2) 0.063(2) 0.0267(14) -0.0112(16) 0.0066(13) 0.0093(13)
  C29 0.0453(19) 0.0553(19) 0.0382(16) -0.0097(15) 0.0057(14) 0.0057(13)
  C30 0.051(2) 0.0458(17) 0.0414(16) -0.0101(14) 0.0121(14) 0.0017(13)
  C31 0.071(2) 0.053(2) 0.0367(16) -0.0124(17) 0.0173(16) 0.0057(14)
  C32 0.119(4) 0.069(3) 0.054(2) 0.001(2) 0.017(2) -0.0058(19)
  C33 0.151(5) 0.096(4) 0.081(3) -0.015(4) 0.040(3) -0.028(3)
  C34 0.118(5) 0.145(5) 0.081(3) -0.052(4) 0.031(3) -0.045(3)
  C35 0.067(3) 0.165(5) 0.088(3) -0.040(3) 0.007(2) -0.021(3)
  C36 0.061(3) 0.091(3) 0.070(2) -0.023(2) 0.017(2) -0.009(2)
  C37 0.0509(19) 0.0435(17) 0.0415(16) 0.0042(14) 0.0139(14) 0.0083(13)
  C38 0.056(2) 0.063(2) 0.0455(17) 0.0032(17) 0.0141(15) 0.0023(15)
  C39 0.059(2) 0.093(3) 0.054(2) 0.006(2) 0.0016(18) 0.0052(19)
  C40 0.053(2) 0.086(3) 0.089(3) 0.012(2) 0.016(2) 0.013(2)
  C41 0.074(3) 0.090(3) 0.070(2) 0.027(2) 0.036(2) 0.014(2)
  C42 0.073(3) 0.075(2) 0.0417(17) 0.0220(19) 0.0206(17) 0.0130(16)
  C43 0.0465(19) 0.061(2) 0.0446(17) 0.0044(15) 0.0097(14) -0.0019(15)
  C44 0.094(3) 0.070(2) 0.053(2) 0.036(2) 0.0048(19) -0.0015(18)
  C45 0.117(4) 0.080(3) 0.090(3) 0.052(3) -0.001(3) -0.004(2)
  C46 0.092(3) 0.095(4) 0.108(4) 0.029(3) 0.019(3) -0.033(3)
  C47 0.123(4) 0.112(4) 0.078(3) -0.003(3) 0.053(3) -0.035(3)
  C48 0.107(3) 0.082(3) 0.056(2) 0.002(2) 0.036(2) -0.0032(19)
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 Cl1 . 2.4748(8) no
  Sn1 N1 . 2.478(2) no
  Sn1 C7 . 2.130(3) no
  Sn1 C13 . 2.139(3) no
  Sn1 C19 . 2.143(3) no
  Sn2 Cl2 . 2.5164(8) no
  Sn2 N2 . 2.479(2) no
  Sn2 C31 . 2.124(3) no
  Sn2 C37 . 2.132(3) no
  Sn2 C43 . 2.145(3) no
  N1 C1 . 1.330(3) no
  N1 C5 . 1.336(3) no
  N2 C25 . 1.333(3) no
  N2 C29 . 1.335(3) no
  C1 C2 . 1.376(4) no
  C2 C3 . 1.388(3) no
  C3 C4 . 1.389(4) no
  C3 C6 . 1.462(3) no
  C4 C5 . 1.366(4) no
  C6 C30 . 1.321(3) no
  C7 C8 . 1.346(5) no
  C7 C12 . 1.355(6) no
  C8 C9 . 1.391(7) no
  C9 C10 . 1.313(9) no
  C10 C11 . 1.347(10) no
  C11 C12 . 1.388(7) no
  C13 C14 . 1.383(4) no
  C13 C18 . 1.385(4) no
  C14 C15 . 1.374(4) no
  C15 C16 . 1.368(5) no
  C16 C17 . 1.367(5) no
  C17 C18 . 1.384(4) no
  C19 C20 . 1.389(4) no
  C19 C24 . 1.387(4) no
  C20 C21 . 1.382(4) no
  C21 C22 . 1.361(5) no
  C22 C23 . 1.362(5) no
  C23 C24 . 1.379(4) no
  C25 C26 . 1.370(4) no
  C26 C27 . 1.382(3) no
  C27 C28 . 1.387(4) no
  C27 C30 . 1.466(3) no
  C28 C29 . 1.367(4) no
  C31 C32 . 1.390(4) no
  C31 C36 . 1.373(4) no
  C32 C33 . 1.387(5) no
  C33 C34 . 1.355(6) no
  C34 C35 . 1.357(6) no
  C35 C36 . 1.396(5) no
  C37 C38 . 1.390(4) no
  C37 C42 . 1.383(4) no
  C38 C39 . 1.371(4) no
  C39 C40 . 1.368(4) no
  C40 C41 . 1.380(5) no
  C41 C42 . 1.371(4) no
  C43 C44 . 1.382(4) no
  C43 C48 . 1.385(4) no
  C44 C45 . 1.375(5) no
  C45 C46 . 1.357(5) no
  C46 C47 . 1.346(6) no
  C47 C48 . 1.402(5) no
  C1 H1 . 0.93 no
  C2 H2 . 0.93 no
  C4 H4 . 0.93 no
  C5 H5 . 0.93 no
  C6 H6 . 0.93 no
  C8 H8 . 0.93 no
  C9 H9 . 0.93 no
  C10 H10 . 0.93 no
  C11 H11 . 0.93 no
  C12 H12 . 0.93 no
  C14 H14 . 0.93 no
  C15 H15 . 0.93 no
  C16 H16 . 0.93 no
  C17 H17 . 0.93 no
  C18 H18 . 0.93 no
  C20 H20 . 0.93 no
  C21 H21 . 0.93 no
  C22 H22 . 0.93 no
  C23 H23 . 0.93 no
  C24 H24 . 0.93 no
  C25 H25 . 0.93 no
  C26 H26 . 0.93 no
  C28 H28 . 0.93 no
  C29 H29 . 0.93 no
  C30 H30 . 0.93 no
  C32 H32 . 0.93 no
  C33 H33 . 0.93 no
  C34 H34 . 0.93 no
  C35 H35 . 0.93 no
  C36 H36 . 0.93 no
  C38 H38 . 0.93 no
  C39 H39 . 0.93 no
  C40 H40 . 0.93 no
  C41 H41 . 0.93 no
  C42 H42 . 0.93 no
  C44 H44 . 0.93 no
  C45 H45 . 0.93 no
  C46 H46 . 0.93 no
  C47 H47 . 0.93 no
  C48 H48 . 0.93 no