Poly[dibromidobis[μ-1-(pyridin-4-ylmeth-yl)-1H-1,2,4-triazole-κN:N']cadmium].

The title coordination polymer, [CdBr(2)(C(8)H(8)N(4))(2)](n), arose from a layer-separated diffusion synthesis at room temperature. The title compound is isotypic with the I and Cl analogues. The Cd atom, located on an inversion center, is coordinated by two bromide ions and four N atoms (two from triazole rings and two from pyridyl rings) in a distorted trans-CdBr(2)N(4) octa-hedral arrangement. The bridging 1-(4-pyridyl-meth-yl)-1H-1,2,4-triazole ligands are twisted [dihedral angle between the triazole and pyridine rings = 72.56 (13)°], affording a two-dimensional 4(4) sheet structure in the crystal.

Related literature

For structures of Cd(II) polymers with related ligands, see: Liu et al. (2005 ▶); Huang et al. (2006 ▶). For the structures of isotypic analogues with I and Cl, see: Wang et al. (2008 ▶, 2010 ▶). For the structure of the isotypic complex with Cu(II) and Cl, see: Li et al. (2009 ▶).

Experimental

Crystal data

[CdBr2(C8H8N4)2]

M = 592.59

Monoclinic,

a = 7.7802 (9) Å

b = 16.7299 (16) Å

c = 8.4684 (10) Å

β = 114.409 (5)°

V = 1003.74 (19) Å3

Z = 2

Mo Kα radiation

μ = 5.09 mm−1

T = 293 K

0.65 × 0.60 × 0.55 mm

Data collection

Rigaku Mercury70 CCD diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.498, T max = 1.000

7206 measured reflections

2270 independent reflections

2098 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.024

wR(F 2) = 0.069

S = 0.91

2270 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.74 e Å−3

Δρmin = −0.51 e Å−3

Data collection: CrystalClear (Rigaku/MSC, 2004 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; 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.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811000535/bh2328sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811000535/bh2328Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[CdBr2(C8H8N4)2]	F(000) = 572
Mr = 592.59	Dx = 1.961 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2944 reflections
a = 7.7802 (9) Å	θ = 2.6–27.5°
b = 16.7299 (16) Å	µ = 5.09 mm−1
c = 8.4684 (10) Å	T = 293 K
β = 114.409 (5)°	Block, yellow
V = 1003.74 (19) Å3	0.65 × 0.60 × 0.55 mm
Z = 2

Rigaku Mercury70 CCD diffractometer	2270 independent reflections
Radiation source: fine-focus sealed tube	2098 reflections with I > 2σ(I)
graphite	Rint = 0.022
Detector resolution: 14.6306 pixels mm-1	θmax = 27.5°, θmin = 3.1°
ω scans	h = −10→10
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −21→19
Tmin = 0.498, Tmax = 1.000	l = −10→10
7206 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069	H-atom parameters constrained
S = 0.91	w = 1/[σ2(Fo2) + (0.048P)2 + 0.7729P] where P = (Fo2 + 2Fc2)/3
2270 reflections	(Δ/σ)max = 0.083
124 parameters	Δρmax = 0.74 e Å−3
0 restraints	Δρmin = −0.51 e Å−3
0 constraints

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.5000	0.5000	0.02280 (9)
Br1	0.19066 (4)	0.538566 (18)	0.30452 (4)	0.03501 (10)
C1	0.2617 (4)	0.57653 (19)	0.8969 (4)	0.0371 (6)
H1A	0.1582	0.5731	0.9248	0.044*
C2	0.4305 (4)	0.56459 (17)	0.7599 (4)	0.0303 (5)
H2A	0.4757	0.5526	0.6768	0.036*
C3	0.7295 (4)	0.61998 (17)	0.9870 (4)	0.0380 (7)
H3A	0.7919	0.5889	0.9293	0.046*
H3B	0.7836	0.6045	1.1082	0.046*
C4	0.7711 (4)	0.70758 (15)	0.9750 (4)	0.0297 (6)
C5	0.6428 (4)	0.76858 (18)	0.9397 (5)	0.0404 (7)
H5A	0.5176	0.7576	0.9173	0.048*
C6	0.7013 (4)	0.84676 (17)	0.9379 (4)	0.0388 (7)
H6A	0.6129	0.8875	0.9146	0.047*
C7	1.0005 (4)	0.8062 (2)	1.0007 (5)	0.0458 (8)
H7A	1.1243	0.8186	1.0204	0.055*
C8	0.9543 (5)	0.72732 (18)	1.0071 (5)	0.0439 (8)
H8A	1.0458	0.6877	1.0329	0.053*
N1	0.5308 (3)	0.59953 (13)	0.9121 (3)	0.0299 (5)
N2	0.4232 (4)	0.60782 (17)	1.0010 (3)	0.0421 (6)
N3	0.2588 (3)	0.54957 (14)	0.7446 (3)	0.0293 (5)
N4	0.8769 (3)	0.86608 (13)	0.9675 (3)	0.0327 (5)

	U11	U22	U33	U12	U13	U23
Cd1	0.02036 (14)	0.01935 (14)	0.02797 (15)	0.00065 (9)	0.00926 (11)	−0.00225 (9)
Br1	0.03130 (17)	0.04281 (18)	0.03652 (17)	0.00314 (12)	0.01962 (13)	0.00383 (11)
C1	0.0407 (16)	0.0381 (15)	0.0380 (15)	−0.0095 (13)	0.0219 (13)	−0.0070 (12)
C2	0.0263 (13)	0.0304 (13)	0.0339 (14)	−0.0032 (11)	0.0120 (11)	−0.0059 (11)
C3	0.0299 (14)	0.0247 (13)	0.0469 (17)	−0.0070 (11)	0.0033 (13)	−0.0006 (12)
C4	0.0316 (14)	0.0218 (12)	0.0318 (13)	−0.0059 (10)	0.0092 (11)	−0.0013 (10)
C5	0.0278 (14)	0.0297 (14)	0.0595 (19)	−0.0051 (11)	0.0138 (14)	0.0007 (13)
C6	0.0298 (14)	0.0243 (13)	0.0595 (19)	0.0013 (11)	0.0157 (14)	0.0046 (12)
C7	0.0329 (16)	0.0255 (15)	0.083 (3)	−0.0035 (12)	0.0282 (17)	−0.0032 (14)
C8	0.0340 (15)	0.0234 (14)	0.075 (2)	−0.0006 (12)	0.0227 (16)	−0.0022 (13)
N1	0.0309 (12)	0.0221 (10)	0.0320 (11)	−0.0059 (9)	0.0083 (10)	−0.0018 (8)
N2	0.0496 (16)	0.0464 (15)	0.0362 (13)	−0.0175 (13)	0.0235 (12)	−0.0127 (11)
N3	0.0257 (11)	0.0310 (12)	0.0297 (11)	−0.0026 (9)	0.0100 (9)	−0.0046 (9)
N4	0.0328 (12)	0.0221 (11)	0.0449 (14)	−0.0022 (9)	0.0177 (11)	0.0007 (9)

Cd1—N3	2.363 (2)	C3—H3A	0.9700
Cd1—N3i	2.363 (2)	C3—H3B	0.9700
Cd1—N4ii	2.407 (2)	C4—C5	1.372 (4)
Cd1—N4iii	2.407 (2)	C4—C8	1.376 (4)
Cd1—Br1	2.7178 (4)	C5—C6	1.387 (4)
Cd1—Br1i	2.7178 (3)	C5—H5A	0.9300
C1—N2	1.310 (4)	C6—N4	1.323 (4)
C1—N3	1.358 (4)	C6—H6A	0.9300
C1—H1A	0.9300	C7—N4	1.335 (4)
C2—N3	1.312 (4)	C7—C8	1.375 (4)
C2—N1	1.334 (4)	C7—H7A	0.9300
C2—H2A	0.9300	C8—H8A	0.9300
C3—N1	1.449 (4)	N1—N2	1.345 (4)
C3—C4	1.513 (4)	N4—Cd1iv	2.407 (2)
N3—Cd1—N3i	180.0	H3A—C3—H3B	107.6
N3—Cd1—N4ii	85.88 (8)	C5—C4—C8	117.8 (3)
N3i—Cd1—N4ii	94.12 (8)	C5—C4—C3	125.3 (3)
N3—Cd1—N4iii	94.12 (8)	C8—C4—C3	116.9 (3)
N3i—Cd1—N4iii	85.88 (8)	C4—C5—C6	119.4 (3)
N4ii—Cd1—N4iii	180.0	C4—C5—H5A	120.3
N3—Cd1—Br1	88.21 (6)	C6—C5—H5A	120.3
N3i—Cd1—Br1	91.79 (6)	N4—C6—C5	123.1 (3)
N4ii—Cd1—Br1	90.06 (6)	N4—C6—H6A	118.4
N4iii—Cd1—Br1	89.94 (6)	C5—C6—H6A	118.4
N3—Cd1—Br1i	91.79 (6)	N4—C7—C8	123.4 (3)
N3i—Cd1—Br1i	88.21 (6)	N4—C7—H7A	118.3
N4ii—Cd1—Br1i	89.94 (6)	C8—C7—H7A	118.3
N4iii—Cd1—Br1i	90.06 (6)	C7—C8—C4	119.3 (3)
Br1—Cd1—Br1i	180.0	C7—C8—H8A	120.4
N2—C1—N3	114.0 (3)	C4—C8—H8A	120.4
N2—C1—H1A	123.0	C2—N1—N2	109.6 (2)
N3—C1—H1A	123.0	C2—N1—C3	128.3 (3)
N3—C2—N1	110.2 (3)	N2—N1—C3	121.9 (2)
N3—C2—H2A	124.9	C1—N2—N1	103.2 (2)
N1—C2—H2A	124.9	C2—N3—C1	103.0 (2)
N1—C3—C4	114.7 (2)	C2—N3—Cd1	128.17 (19)
N1—C3—H3A	108.6	C1—N3—Cd1	128.52 (19)
C4—C3—H3A	108.6	C6—N4—C7	117.0 (2)
N1—C3—H3B	108.6	C6—N4—Cd1iv	125.46 (19)
C4—C3—H3B	108.6	C7—N4—Cd1iv	117.12 (19)