One-dimensional coordination polymers generated from a new triazole bridging ligand and HgX2 (X = Cl, Br and I): Characterization and luminescent properties

Article abstract of DOI:10.1107/S0108270112017659

The new 4-amino-1,2,4-triazole asymmetric bridging ligand 4-amino-5-(pyridin-3-yl)-3-[4-(pyridin-4-yl)phen-yl]-4H-1,2,4-triazole (L) has been used to generate three novel isomorphic one-dimensional coordination polymers, viz. catena-poly[[tris-[dichloridomercury(II)]-bis-{3-4-amino-5- (pyridin-3-yl)-3-[4-(pyridin-4-yl)phen-yl]-4H-1,2,4-triazole}] aceto-nitrile monosolvate], {[Hg3Cl6(C18H14N6)2]·CH3CN} n , (I), and the bromido, {[Hg3Br6(C18H14N6)2]·CH3CN} n , (II), and iodido, {[Hg3I6(C18H14N6)2] ·CH3CN} n , (III), analogs. The asymmetric ligand acts as a tridentate ligand to coordinate the three different Hg^II centers (two of which are symmetry-related). Two ligands and two symmetry-related Hg^II centers form centrosymmetric rectangular units which are linked into one-dimensional chains via the other unique Hg atoms, which sit on mirror planes. The chains are elaborated into a three-dimensional structure via inter-chain hydrogen bonds. The acetonitrile solvent mol-ecules are located in ellipsoidal cavities. The luminescent character of these three coordination complexes was investigated in the solid state.

Full text of DOI:10.1107/S0108270112017659

metal-organic compounds
Acta Crystallographica Section C
Crystal Structure
Communications
dination polymers based on rigid and bent organic ligands
bridged by 4-amino-4H-1,2,4-triazole have been pursued
because of their specific geometry (Liu et al., 2009; Du et al.,
2006). In addition, hydrogen bonds play an important role in
constructing high-dimensional supramolecular compounds
(Mu et al., 2008).
ISSN 0108-2701
One-dimensional coordination poly-
mers generated from a new triazole
bridging ligand and HgX2 (X = Cl, Br
and I): characterization and lumines-
cent properties
Na Qin, Chao-Wei Zhao, Jian-Ping Ma, Qi-Kui Liu and
Yu-Bin Dong*
College of Chemistry, Chemical Engineering and Materials Science, Key Laboratory
of Molecular and Nano Probes, Engineering Research Center of Pesticide and
Medicine Intermediate Clean Production, Ministry of Education, Shandong Provincial
Key Laboratory of Clean Production of Fine Chemicals, Shandong Normal University,
Jinan 250014, People’s Republic of China
Correspondence e-mail: yubindong@sdnu.edu.cn
Received 17 March 2012
Accepted 20 April 2012
Online 6 May 2012
The new 4-amino-1,2,4-triazole asymmetric bridging ligand
4-amino-5-(pyridin-3-yl)-3-[4-(pyridin-4-yl)phenyl]-4H-1,2,4-
triazole (L) has been used to generate three novel isomorphic
one-dimensional coordination polymers, viz. catena-poly-
[[tris[dichloridomercury(II)]-bis{ꢀ3-4-amino-5-(pyridin-3-yl)-
3-[4-(pyridin-4-yl)phenyl]-4H-1,2,4-triazole}] acetonitrile
monosolvate], {[Hg3Cl6(C18H14N6)2]ꢀCH3CN}n, (I), and the
bromido, {[Hg3Br6(C18H14N6)2]ꢀCH3CN}n, (II), and iodido,
{[Hg3I6(C18H14N6)2]ꢀCH3CN}n, (III), analogs. The asymmetric
ligand acts as a tridentate ligand to coordinate the three
different HgII centers (two of which are symmetry-related).
Two ligands and two symmetry-related HgII centers form
centrosymmetric rectangular units which are linked into one-
dimensional chains via the other unique Hg atoms, which sit
on mirror planes. The chains are elaborated into a three-
dimensional structure via interchain hydrogen bonds. The
acetonitrile solvent molecules are located in ellipsoidal
cavities. The luminescent character of these three coordina-
tion complexes was investigated in the solid state.
The study of the asymmetric oxadiazole ligand with d10
metal centers has been previously carried out by our group
(Song et al., 2010), but the coordination polymers generated
by asymmetric 4-amino-4H-1,2,4-triazole-based organic lig-
ands are extremely rare. As part of our systematic studies into
self-assembly based on asymmetric ligands, we have synthe-
sized a novel asymmetric rigid ligand, viz. 4-amino-5-(pyridin-
3-yl)-3-[4-(pyridin-4-yl)phenyl]-4H-1,2,4-triazole (L), which
has a short (pyridin-3-yl) and a long arm [4-(pyridin-4-
yl)phenyl]. Three novel isomorphous coordination complexes,
viz. {[Hg3X6(L)2]ꢀCH3CN}n, with X = Cl, (I), Br, (II), and I,
(III), were obtained and their structures explored.
The isomorphous compounds (I), (II) and (III) crystallized
in the orthorhombic space group Pnma, with one and a half
HgII centers, one L ligand, three halide atoms and half an
acetonitrile solvent molecule in the asymmetric unit. One of
the HgII centers and the acetonitrile molecule sit on crystal-
lographic mirror planes. The following discussion focuses on
the description of the structure of (I), but the comments apply
equally well to (II) and (III). Complex (I) contains two crys-
tallographically independent HgII centers, as shown in
Fig. 1(a). The Hg1 center is coordinated by one pyridine N
atom from the long arm of one L ligand, one N atom of the
triazole group of a second L ligand and two halide atoms. The
Hg2 center, which sits on a mirror plane, is coordinated by two
pyridine N atoms from the short arms of two different L
ligands in addition to two halide atoms. The Hg1ꢀ ꢀ ꢀHg2
Comment
Coordination polymers containing metal nodes and organic
ligands have attracted tremendous attention over the past 30
years because of their wide application as functional materials
(Long & Yaghi, 2009; Spokoyny et al., 2009). The syntheses of
coordination polymers by the judicious choice of organic
spacers and metal centers can be an efficient method for
obtaining new types of luminescent materials, especially for
d10 or d10–d10 systems of metal centers (Morsali & Masoomi,
2009; Tang et al., 2011). The design and construction of coor-
˚
distance is 8.7286 (18) A, which is similar to the Hgꢀ ꢀ ꢀHg
distance in our previous report on [2,5-bis(3-pyridyl)-1,3,4-
oxadiazole]diiodidomercury (Dong et al., 2003). As shown in
Acta Cryst. (2012). C68, m147–m151
doi:10.1107/S0108270112017659
# 2012 International Union of Crystallography m147

metal-organic compounds
Figure 1
(a) The molecular structure of (I), with displacement ellipsoids drawn at the 30% probability level. H atoms have been omitted for clarity. Only one
position of disordered atom Cl4 is shown. (b) The rectangular 20-membered macrocycle formed by two ligands and two HgII centers. [Symmetry codes:
1
(i) x, ꢃy + 32, z; (ii) ꢃx + 1, ꢃy + 1, ꢃz + 1; (iii) ꢃx + 1, y + , ꢃz + 1.]
2
Fig. 1(b), two ligands, two Hg1 centers and four halide atoms
form rectangular units, in which the long arms of two ligands
and part of the triazole ring with two Hg1 centers form a
rectangular 20-membered macrocycle. The pyridine and
benzene rings of the long arms of the ligand are almost
coplanar, with a dihedral angle of 4.4 (7)ꢁ between the planes.
In the ‘rectangle’, there are ꢁ–ꢁ interactions [ꢁ–ꢁ =
˚
3.799 (8) A] between the aromatic groups (Fig. 2), while the
two pyridine rings and the two benzene rings in the macro-
cycle are parallel. As shown in Fig. 3, the nearby Hg2 centers
link the rectangles through Hg—N bonds involving the
Figure 2
˚
The ꢁ–ꢁ interactions in the rectanglular units of (I) [ꢁ–ꢁ = 3.799 (8) A].
Figure 3
Extension of the centrosymmetric units of (I) along the [110] direction. [Symmetry codes: (i) x, ꢃy + 32, z; (ii) ꢃx + 1, ꢃy + 1, ꢃz + 1; (iii) ꢃx + 1, y + 21,
1
1
ꢃz + 1; (iv) x, ꢃy + , z; (v) ꢃx + 1, y ꢃ , ꢃz + 1; (vi) x, y + 1, z; (vii) ꢃx + 1, ꢃy + 2, ꢃz + 1.]
2
2
ꢂ
m148 Qin et al. [Hg3X6(C18H14N6)2]ꢀC2H3N (X = Cl, Br and I)
Acta Cryst. (2012). C68, m147–m151

metal-organic compounds
Figure 5
Ellipsoid cavities containing acetonitrile solvent molecules.
Figure 6
Solid-state luminescent emission properties of the three novel coordina-
tion polymers at room temperature.
tetrahedral environment, similar to our previous report on
[2,5-bis(3-pyridyl)-1,3,4-oxadiazole]diiodidomercury (Dong et
al., 2003).
As shown in Figs. 4(a) and 4(b), the chains are linked by two
types of hydrogen-bonding interactions (N—Hꢀ ꢀ ꢀN and N—
Hꢀ ꢀ ꢀX; X = Cl, Br or I; Tables 1–3) into three-dimensional
networks. Weaker hydrogen-bonding interactions, viz. C—
Hꢀ ꢀ ꢀX, extend along the a axis (Fig. 4c). In the three-dimen-
sional network, there are ellipsoidal cavities, within which the
acetonitrile solvent molecules are arranged regularly (Fig. 5).
The luminescent properties of these three new coordination
polymers were investigated in the solid state at room
temperature. Upon excitation at ꢂ = 395 nm, compounds (I)–
(III) showed emission maxima at 469, 474 and 474 nm,
respectively. Notably, in the cases of (I), (II) and (III), almost
identical emission bands were observed with different inten-
sities (Fig. 6); thus, the different emission luminescent inten-
Figure 4
(a) Hydrogen-bonding interactions extending along the c axis of (I), (b)
the three-dimensional networks formed via the two kinds of hydrogen
˚
bonds (d1 = 2.39 A and d2 = 2.70 A) and (c) the three-dimensional
˚
˚
hydrogen-bonded network viewed down the a axis (d3 = 2.75 A).
terminal pyridin-3-yl N atom of the short arm on the ligands to
form one-dimensional zigzag chains which run parallel to the
[110] direction. The Hg2 center is located in a distorted
ꢂ
Acta Cryst. (2012). C68, m147–m151
Qin et al.
[Hg3X6(C18H14N6)2]ꢀC2H3N (X = Cl, Br and I) m149

metal-organic compounds
(w), 1607 (s), 1518 (w), 1459 (m), 1400 (vs), 1231 (m), 1192 (m), 1122
(m), 1076 (m), 1015 (m), 987 (m), 794 (s), 686 (m), 641 (m), 574 (m).
Analysis calculated for C38H31Br6Hg3N13: C 26.07, H 1.78, N 10.40%;
found: C 26.09, H 1.76, N 10.41%.
sities of (I)–(III) might be attributed to the halide-to-ligand
charge transfer (XLCT) (Park et al., 2009).
In summary, the asymmetric rigid ligand L can be used as a
tridentate ligand to coordinate transition metal ions. Three
novel one-dimensional coordination polymers have been
synthesized based on L and HgX2 (X = Cl, Br and I), and their
luminescent properties investigated in the solid state at room
temperature.
For the preparation of (III), a solution of HgI2 (18.18 mg,
0.04 mmol) in CH3CN (7 ml) was layered onto a solution of L
(6.28 mg, 0.02 mmol) in CH2Cl2 (7 ml). The solution was left for
about 5 d at room temperature and colorless crystals of (III) were
obtained (yield 80%). IR (KBr pellet, cmꢃ1): 3417 (s), 3332 (s), 2170
(w), 1607 (s), 1515 (m), 1458 (m), 1400 (vs), 1230 (m), 1191 (m), 1121
(m), 1074 (m), 1013 (m), 986 (m), 796 (s), 687 (m), 640 (m), 573 (m).
Analysis calculated for C38H31Hg3I6N13: C 22.45, H 1.54, N 8.96%;
found: C 22.46, H 1.52, N 8.98%.
Experimental
For the preparation of 4-amino-5-(3-bromophenyl)-3-(pyridin-3-yl)-
4H-1,2,4-triazole, a mixture of hydrazine hydrate (6.90 g, 110 mmol),
3-bromobenzonitrile (5.00 g, 27.5 mmol) and pyridine-3-carbonitrile
(2.86 g, 27.5 mmol) in ethanediol (10 ml) was stirred at 413 K for
12 h. The reaction was monitored by thin layer chromatography
(TLC). Sufficient water was added to the mixture to cause precipi-
tation. The precipitate was purified by silica-gel column chromato-
graphy using dichloromethane (DCM) and MeOH (30:1 v/v) as
eluent to afford 4-amino-5-(3-bromophenyl)-3-(pyridin-3-yl)-4H-
1,2,4-triazole as a white crystalline solid (yield 2.40 g, 7.6 mmol,
Compound (I)
Crystal data
3
˚
[Hg3Cl6(C18H14N6)2]ꢀC2H3N
V = 4506.9 (14) A
Z = 4
Mr = 1484.23
Orthorhombic, Pnma
Mo Kꢄ radiation
ꢀ = 10.60 mmꢃ1
T = 298 K
˚
˚
a = 12.773 (2) A
b = 27.267 (5) A
˚
c = 12.941 (2) A
1
0.32 ꢄ 0.18 ꢄ 0.05 mm
27.6%). H NMR (300 MHz, DMSO, 298 K, TMS): ꢃ 9.18 (s, 1H,
–C5H4N), 8.73 (d, 1H, –C5H4N), 8.39 (d, 1H, –C5H4N), 8.27 (s, 1H),
8.06 (d, 1H, –C6H4–), 7.75 (d, 1H, –C6H4–), 7.61 (m, 1H, –C6H4–), 7.54
(t, 1H, –C6H4–), 6.42 (s, 2H, –NH2); IR (KBr pellet, cmꢃ1): 3417 (s),
3355 (s), 1623 (m), 1598 (m), 1567 (m), 1515 (w), 1477 (s), 1447 (m),
1399 (vs), 1331 (w), 1192 (w), 1070 (m), 1030 (w), 1015 (m), 997 (w),
976 (w), 892 (m), 815 (m), 794 (m), 766 (m), 690 (w). Analysis
calculated for C12H12BrN5: C 22.45, H 1.54, N 8.96%; found: C 22.48,
H 1.51, N 9.01%.
Data collection
Bruker SMART CCD area-detector
diffractometer
Absorption correction: multi-scan
(SADABS; Bruker, 2003)
Tmin = 0.133, Tmax = 0.619
22532 measured reflections
4277 independent reflections
3278 reflections with I > 2ꢅ(I)
Rint = 0.077
Refinement
R[F2 > 2ꢅ(F2)] = 0.061
wR(F2) = 0.188
S = 1.02
4277 reflections
287 parameters
12 restraints
H-atom parameteꢃrs3 constrained
For the preparation of 4-amino-5-(pyridin-3-yl)-3-[4-(pyridin-4-
yl)phenyl]-4H-1,2,4-triazole (L), a mixture of 4-amino-5-(3-bromo-
phenyl)-3-(pyridin-3-yl)-4H-1,2,4-triazole (2.0 mmol) and pyridine-4-
boronic acid (2.4 mmol), Pd(PPh3)4 (0.048 mmol), K2CO3 (6 mmol)
in an EtOH–H2O system was stirred at 348–353 K for 48 h. After
removal of the solvent under vacuum, the residue was purified by
silica-gel column chromatography using DCM–MeOH (10:1 v/v) as
eluent to afford L as a white crystalline solid (yield 2.40 g, 7.6 mmol,
˚
Áꢆmax = 2.67 e A
ꢃ3
˚
Áꢆmin = ꢃ1.89 e A
Compound (II)
1
90.2%). H NMR (300 MHz, DMSO, 298 K, TMS): ꢃ 9.22 (s, 1H,
Crystal data
–C5H4N), 8.73 (d, 3H, –C5H4N), 8.44 (d, 2H, –C5H4N), 8.13 (d, 1H,
–C5H4N), 8.01 (d, 1H, –C5H4N), 7.90 (d, 2H, –C6H4–), 7.75 (t, 1H,
–C6H4–), 7.63 (m, 1H, –C6H4–), 6.47 (s, 2H, –NH2); IR (KBr pellet,
cmꢃ1): 3406 (s), 3355 (s), 1637 (m), 1593 (m), 1509 (w), 1463 (m), 1400
(vs), 1264 (w), 1193 (w), 1070 (m), 1026 (w), 970 (w), 919 (w), 901 (m),
814 (w), 795 (m), 713 (m), 692 (m), 610 (m). Analysis calculated for
C18H14N6: C 68.78, H 4.49, N 24.73%; found: C 68.80, H 4.47, N
24.73%.
3
˚
V = 4651.0 (10) A
Z = 4
Mo Kꢄ radiation
ꢀ = 15.08 mmꢃ1
T = 298 K
[Hg3Br6(C18H14N6)2]ꢀC2H3N
Mr = 1750.99
Orthorhombic, Pnma
˚
a = 12.8037 (16) A
˚
b = 27.890 (4) A
˚
c = 13.0245 (17) A
0.25 ꢄ 0.20 ꢄ 0.03 mm
Data collection
Bruker SMART CCD area-detector
diffractometer
Absorption correction: multi-scan
(SADABS; Bruker, 2003)
Tmin = 0.117, Tmax = 0.661
23320 measured reflections
4422 independent reflections
3338 reflections with I > 2ꢅ(I)
Rint = 0.075
For the preparation of (I), a solution of HgCl2 (10.86 mg,
0.04 mmol) in CH3CN (7 ml) was layered onto a solution of L
(6.28 mg, 0.02 mmol) in CH2Cl2 (7 ml). The solution was left for
about 5 d at room temperature and colorless crystals of (I) were
obtained (yield 80%). IR (KBr pellet, cmꢃ1): 3417 (s), 3330 (s), 2170
(w), 1607 (s), 1518 (w), 1459 (m), 1400 (vs), 1231 (m), 1192 (m), 1122
(m), 1076 (m), 1015 (m), 987 (m), 794 (s), 686 (m), 641 (m), 574 (m).
Analysis calculated for C38H31Cl6Hg3N13: C 30.75, H 2.11, N 12.27%;
found: C 30.78, H 2.06, N 12.28%.
Table 1
Hydrogen-bond geometry (A, ) for (I).
ꢁ
˚
D—Hꢀ ꢀ ꢀA
D—H
Hꢀ ꢀ ꢀA
Dꢀ ꢀ ꢀA
D—Hꢀ ꢀ ꢀA
For the preparation of (II), a solution of HgBr2 (14.42 mg,
0.04 mmol) in CH3CN (7 ml) was layered onto a solution of L
(6.28 mg, 0.02 mmol) in CH2Cl2 (7 ml). The solution was left for
about 5 d at room temperature and colorless crystals of (II) were
obtained (yield 78%). IR (KBr pellet, cmꢃ1): 3417 (s), 3330 (s), 2170
C7—H7ꢀ ꢀ ꢀCl1i
N5—H5Aꢀ ꢀ ꢀCl3ii
N5—H5Bꢀ ꢀ ꢀN3ii
0.93
0.89
0.89
2.75
2.70
2.39
3.613 (12)
3.512 (12)
3.149 (12)
154
152
143
1
1
2
1
2
3
2
Symmetry codes: (i) x ꢃ ; y; ꢃz þ ; (ii) x ꢃ ; y; ꢃz þ .
2
ꢂ
m150 Qin et al. [Hg3X6(C18H14N6)2]ꢀC2H3N (X = Cl, Br and I)
Acta Cryst. (2012). C68, m147–m151

metal-organic compounds
Table 2
Hydrogen-bond geometry (A, ) for (II).
without an acceptor was then deleted and the remaining H atoms
˚
refined as a riding model, with N—H = 0.89 A and Uiso(H) =
ꢁ
˚
1.2Ueq(N). One Cl atom (Cl4) is disordered over two positions with
refined site-occupation factors in the ratio 0.64 (8):0.36 (8), and the
anisotropic displacement parameters (ADPs) of atoms Cl4 and Cl40
were restrained to be pseudo-isotropic within a standard uncertainty
˚
of 0.01 A . The acetonitrile solvent molecule lies on a mirror plane.
The highest peak of residual electron density was located at (0.0982,
D—Hꢀ ꢀ ꢀA
D—H
Hꢀ ꢀ ꢀA
Dꢀ ꢀ ꢀA
D—Hꢀ ꢀ ꢀA
C7—H7ꢀ ꢀ ꢀBr1i
N5—H5Aꢀ ꢀ ꢀBr3ii
N5—H5Bꢀ ꢀ ꢀN3ii
0.93
0.91
0.90
2.85
2.78
2.39
3.678 (9)
3.599 (10)
3.153 (10)
150
150
142
2
1
2
1
2
1
2
3
2
Symmetry codes: (i) x ꢃ ; y; ꢃz þ ; (ii) x ꢃ ; y; ꢃz þ .
˚
0.7500, 0.0785), 1.00 A from atom Hg2.
For (II), H atoms on C and N atoms were treated as for (I). The
acetonitrile solvent molecule lies on a mirror plane. The highest peak
of residual electron density was located at (0.0488, 0.7500, 0.9981),
Table 3
Hydrogen-bond geometry (A, ) for (III).
ꢁ
˚
˚
0.99 A from atom Hg2.
D—Hꢀ ꢀ ꢀA
D—H
Hꢀ ꢀ ꢀA
Dꢀ ꢀ ꢀA
D—Hꢀ ꢀ ꢀA
For (III), H atoms on C and N atoms were treated as for (I). The
acetonitrile solvent molecule lies on a mirror plane. The ADPs of the
solvent atoms were restrained to be pseudo-isotropic within a stan-
˚
dard uncertainty of 0.01 A . The highest peak of residual electron
˚
density was located at (0.1152, 0.7500, 0.2023), 0.99 A from atom I4.
C7—H7ꢀ ꢀ ꢀI1ii
N5—H5Aꢀ ꢀ ꢀI3i
N5—H5Bꢀ ꢀ ꢀN3i
0.93
0.94
0.92
3.02
2.86
2.42
3.842 (10)
3.706 (10)
3.173 (12)
148
150
139
2
1
2
3
2
1
2
1
2
Symmetry codes: (i) x ꢃ ; y; ꢃz þ ; (ii) x ꢃ ; y; ꢃz þ .
For all three compounds, data collection: SMART (Bruker, 2003);
cell refinement: SMART; data reduction: SAINT (Bruker, 2003);
program(s) used to solve structure: SHELXS97 (Sheldrick, 2008);
program(s) used to refine structure: SHELXL97 (Sheldrick, 2008);
molecular graphics: SHELXTL (Sheldrick, 2008); software used to
prepare material for publication: SHELXTL.
Refinement
R[F2 > 2ꢅ(F2)] = 0.049
wR(F2) = 0.133
S = 1.03
281 parameters
H-atom parameteꢃrs3 constrained
˚
Áꢆmax = 2.17 e A
ꢃ3
˚
4422 reflections
Áꢆmin = ꢃ2.04 e A
This work was supported by the NSFC (grant Nos. 91027003
and 21072118), the 973 Program (grant No. 2012CB821705),
PCSIRT, Shangdong Natural Science Foundation (grant No.
JQ200803) and Taishan Scholars’ Construction Project Special
Fund.
Compound (III)
Crystal data
3
˚
V = 4945 (2) A
Z = 4
[Hg3I6(C18H14N6)2]ꢀC2H3N
Mr = 2032.93
Orthorhombic, Pnma
Mo Kꢄ radiation
ꢀ = 13.08 mmꢃ1
T = 298 K
0.50 ꢄ 0.20 ꢄ 0.04 mm
˚
˚
a = 12.822 (3) A
Supplementary data for this paper are available from the IUCr electronic
archives (Reference: WQ3013). Services for accessing these data are
described at the back of the journal.
b = 28.976 (7) A
˚
c = 13.309 (3) A
Data collection
Bruker SMART CCD area-detector
diffractometer
Absorption correction: multi-scan
(SADABS; Bruker, 2003)
Tmin = 0.059, Tmax = 0.623
24554 measured reflections
4701 independent reflections
3888 reflections with I > 2ꢅ(I)
Rint = 0.060
References
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Refinement
R[F2 > 2ꢅ(F2)] = 0.050
wR(F2) = 0.138
S = 1.04
4701 reflections
280 parameters
18 restraints
H-atom parameteꢃrs3 constrained
˚
Áꢆmax = 2.60 e A
Áꢆmin = ꢃ1.85 e A
ꢃ3
˚
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Spokoyny, A. M., Kim, D., Sumrein, A. & Mirkin, C. A. (2009). Chem. Soc.
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For (I), H atoms were placed in geometrically idealized positions
˚
and included as riding atoms, with C—H = 0.93 A and Uiso(H) =
˚
1.2Ueq(C) (aromatic) and C—H = 0.96 A and Uiso(H) = 1.2Ueq(C)
(acetonitrile). The NH2 group was assumed to be NH3 and three H
atoms were added in geometrically idealized positions. One H atom
Tang, M., Guo, W., Zhang, S.-Z. & Du, M. (2011). Inorg. Chem. Commun. 14,
1217–1220.
ꢂ
Acta Cryst. (2012). C68, m147–m151
Qin et al.
[Hg3X6(C18H14N6)2]ꢀC2H3N (X = Cl, Br and I) m151