
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_Dication_4(2+)_triiodide_salt
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   9.6884(8)
_cell_length_b                   23.432(1)
_cell_length_c                   22.8948(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.5794(4)
_cell_angle_gamma                90
_cell_volume                     4954.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I(1) I 1.0000 0.0000 0.0000
I(2) I 1.22172(4) 0.06696(2) 0.08878(2)
I(2) I 0.77828(4) -0.06696(2) -0.08878(2)
I(3) I 0.5000 0.5000 0.0000
I(4) I 0.59769(4) 0.43268(1) -0.08771(1)
I(4) I 0.40231(4) 0.56732(1) 0.08771(1)
I(5) I 0.34330(3) 0.17257(1) 0.22988(1)
I(6) I 0.37141(3) 0.28641(1) 0.28355(1)
I(7) I 0.42308(3) 0.39933(1) 0.33944(1)
N(1) N 0.2081(4) 0.2676(1) -0.0340(1)
N(2) N 1.0371(4) 0.5093(2) 0.1818(2)
N(3) N 1.1508(4) 0.3873(2) 0.0591(2)
N(4) N 0.4559(4) 0.0617(2) -0.0925(2)
C(1) C 0.7349(4) 0.3019(2) 0.1513(2)
C(2) C 0.7966(4) 0.2494(2) 0.1866(2)
C(3) C 0.8055(4) 0.1998(2) 0.1553(2)
C(4) C 0.8004(4) 0.2031(2) 0.0897(2)
C(5) C 0.6009(4) 0.2948(2) 0.1044(2)
C(6) C 0.5016(4) 0.2515(2) 0.1089(2)
C(7) C 0.3739(4) 0.2420(2) 0.0641(2)
C(8) C 0.3323(4) 0.2766(2) 0.0106(2)
C(9) C 0.4300(4) 0.3208(2) 0.0052(2)
C(10) C 0.5573(4) 0.3292(2) 0.0502(2)
C(11) C 0.1205(4) 0.2165(2) -0.0326(2)
C(12) C 0.1529(4) 0.3085(2) -0.0830(2)
C(13) C 0.8075(4) 0.3553(2) 0.1650(2)
C(14) C 0.9571(4) 0.3593(2) 0.1996(2)
C(15) C 1.0306(4) 0.4096(2) 0.2072(2)
C(16) C 0.9621(4) 0.4609(2) 0.1799(2)
C(17) C 0.8096(5) 0.4587(2) 0.1502(2)
C(18) C 0.7358(4) 0.4078(2) 0.1439(2)
C(19) C 1.1894(5) 0.5146(2) 0.2192(2)
C(20) C 0.9738(5) 0.5596(2) 0.1455(2)
C(21) C 0.8422(4) 0.2544(2) 0.2548(2)
C(22) C 0.9677(4) 0.2277(2) 0.2912(2)
C(23) C 1.0143(5) 0.2361(2) 0.3538(2)
C(24) C 0.9347(5) 0.2711(2) 0.3815(2)
C(25) C 0.8094(5) 0.2968(2) 0.3455(2)
C(26) C 0.7643(4) 0.2893(2) 0.2827(2)
C(27) C 0.8315(4) 0.1432(2) 0.1842(2)
C(28) C 0.9318(4) 0.1064(2) 0.1707(2)
C(29) C 0.9564(5) 0.0526(2) 0.1963(2)
C(30) C 0.8783(5) 0.0336(2) 0.2347(2)
C(31) C 0.7780(5) 0.0695(2) 0.2474(2)
C(32) C 0.7543(5) 0.1237(2) 0.2231(2)
C(33) C 0.8943(4) 0.2464(2) 0.0763(2)
C(34) C 1.0321(4) 0.2565(2) 0.1180(2)
C(35) C 1.1197(4) 0.2998(2) 0.1102(2)
C(36) C 1.0700(4) 0.3397(2) 0.0626(2)
C(37) C 0.9326(4) 0.3293(2) 0.0195(2)
C(38) C 0.8496(4) 0.2831(2) 0.0253(2)
C(39) C 1.2869(5) 0.3975(2) 0.1079(2)
C(40) C 1.0809(5) 0.4377(2) 0.0274(2)
C(41) C 0.7187(4) 0.1659(2) 0.0455(2)
C(42) C 0.7485(4) 0.1562(2) -0.0114(2)
C(43) C 0.6665(5) 0.1218(2) -0.0553(2)
C(44) C 0.5417(4) 0.0933(2) -0.0482(2)
C(45) C 0.5148(4) 0.0995(2) 0.0097(2)
C(46) C 0.6004(4) 0.1336(2) 0.0545(2)
C(47) C 0.4767(6) 0.0581(2) -0.1529(2)
C(48) C 0.3302(5) 0.0314(2) -0.0849(2)
H(1) H 0.5269 0.2280 0.1444
H(2) H 0.3108 0.2123 0.0696
H(3) H 0.4042 0.3448 -0.0301
H(4) H 0.6209 0.3588 0.0456
H(5) H 0.0917 0.2163 0.0035
H(6) H 0.0360 0.2163 -0.0675
H(7) H 0.1755 0.1830 -0.0336
H(8) H 0.1369 0.3444 -0.0664
H(9) H 0.2209 0.3135 -0.1051
H(10) H 0.0637 0.2953 -0.1104
H(11) H 1.0056 0.3251 0.2183
H(12) H 1.1299 0.4107 0.2316
H(13) H 0.7574 0.4929 0.1345
H(14) H 0.6334 0.4078 0.1252
H(15) H 1.1989 0.5080 0.2609
H(16) H 1.2471 0.4869 0.2059
H(17) H 1.2253 0.5516 0.2144
H(18) H 1.0438 0.5895 0.1527
H(19) H 0.9455 0.5501 0.1027
H(20) H 0.8918 0.5721 0.1560
H(21) H 1.0223 0.2038 0.2724
H(22) H 1.1001 0.2177 0.3784
H(23) H 0.9669 0.2770 0.4248
H(24) H 0.7540 0.3204 0.3645
H(25) H 0.6788 0.3083 0.2580
H(26) H 0.9830 0.1189 0.1430
H(27) H 1.0271 0.0281 0.1882
H(28) H 0.8950 -0.0036 0.2523
H(29) H 0.7225 0.0563 0.2733
H(30) H 0.6844 0.1483 0.2323
H(31) H 1.0654 0.2322 0.1530
H(32) H 1.2164 0.3030 0.1372
H(33) H 0.8961 0.3551 -0.0141
H(34) H 0.7606 0.2755 -0.0059
H(35) H 1.3511 0.3659 0.1106
H(36) H 1.3321 0.4312 0.0999
H(37) H 1.2677 0.4012 0.1463
H(38) H 1.1519 0.4664 0.0286
H(39) H 1.0320 0.4288 -0.0144
H(40) H 1.0134 0.4519 0.0463
H(41) H 0.8298 0.1754 -0.0183
H(42) H 0.6923 0.1160 -0.0928
H(43) H 0.4348 0.0800 0.0170
H(44) H 0.5822 0.1363 0.0933
H(45) H 0.5702 0.0431 -0.1495
H(46) H 0.4050 0.0345 -0.1792
H(47) H 0.4698 0.0955 -0.1708
H(48) H 0.2641 0.0577 -0.0764
H(49) H 0.2823 0.0111 -0.1216
H(50) H 0.3607 0.0048 -0.0520

#END
