Diaqua-bis-[4-(1H-imidazol-2-yl)pyridine-κN]bis-(nitrato-κO)cadmium.

In the title compound, [Cd(NO3)2(C8H7N3)2(H2O)2], the Cd(II) cation is situated on an inversion center and is coordinated by the O atoms of two nitrate anions, by the N atoms of two 4-(imidazol-2-yl)pyridine ligands and by two water O atoms in a slightly distorted N2O4 octa-hedral geometry. The dihedral angle between the imidazole and pyridine rings is 1.6 (2)°. In the crystal, mol-ecules are linked by N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, forming a three-dimensional network.

Related literature

For background to compounds with metal-organic framework (MOF) structures, see: Batten & Robson (1998 ▶); Burrows (2011 ▶); Jin et al. (2010 ▶); Tanabe & Cohen (2011 ▶). For the use of N,N′-type ligands in MOFs, see: Custelcean (2010 ▶); Pschirer et al. (2002 ▶). For the structural analysis of an imidazole closely related to the ligand, see: Voss et al. (2008 ▶).

Experimental

Crystal data

[Cd(NO3)2(C8H7N3)2(H2O)2]

M = 562.78

Monoclinic,

a = 7.2508 (7) Å

b = 12.1372 (12) Å

c = 12.3509 (12) Å

β = 102.278 (2)°

V = 1062.07 (18) Å3

Z = 2

Mo Kα radiation

μ = 1.09 mm−1

T = 298 K

0.16 × 0.12 × 0.10 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.845, T max = 0.899

6543 measured reflections

2462 independent reflections

2272 reflections with I > 2σ(I)

R int = 0.046

Refinement

R[F 2 > 2σ(F 2)] = 0.035

wR(F 2) = 0.084

S = 1.10

2462 reflections

157 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.73 e Å−3

Δρmin = −0.47 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2004 ▶); data reduction: SAINT-Plus; 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.

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812050908/im2415sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812050908/im2415Isup2.hkl

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

[Cd(NO3)2(C8H7N3)2(H2O)2]	F(000) = 564
Mr = 562.78	Dx = 1.760 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 4257 reflections
a = 7.2508 (7) Å	θ = 2.4–28.3°
b = 12.1372 (12) Å	µ = 1.09 mm−1
c = 12.3509 (12) Å	T = 298 K
β = 102.278 (2)°	Block, colorless
V = 1062.07 (18) Å3	0.16 × 0.12 × 0.10 mm
Z = 2

Bruker APEXII CCD area-detector diffractometer	2462 independent reflections
Radiation source: fine-focus sealed tube	2272 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.046
phi and ω scans	θmax = 28.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→9
Tmin = 0.845, Tmax = 0.899	k = −15→15
6543 measured reflections	l = −14→16

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ2(Fo2) + (0.0252P)2 + 1.0694P] where P = (Fo2 + 2Fc2)/3
2462 reflections	(Δ/σ)max = 0.001
157 parameters	Δρmax = 0.73 e Å−3
3 restraints	Δρmin = −0.47 e Å−3

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Cd1	1.0000	0.5000	0.5000	0.03811 (11)
C1	0.8396 (5)	0.6142 (2)	0.2671 (2)	0.0466 (7)
H1	0.8465	0.6754	0.3131	0.056*
C2	0.7823 (5)	0.6301 (2)	0.1550 (2)	0.0456 (7)
H2	0.7498	0.7002	0.1269	0.055*
C3	0.7732 (4)	0.5408 (2)	0.0842 (2)	0.0341 (5)
C4	0.8205 (5)	0.4390 (2)	0.1325 (2)	0.0499 (8)
H4	0.8146	0.3764	0.0885	0.060*
C5	0.8761 (5)	0.4304 (3)	0.2458 (2)	0.0497 (7)
H5	0.9086	0.3612	0.2762	0.060*
C6	0.7176 (4)	0.5554 (2)	−0.0359 (2)	0.0337 (5)
C7	0.6323 (5)	0.6241 (3)	−0.1984 (2)	0.0502 (7)
H7	0.5950	0.6748	−0.2552	0.060*
C8	0.6534 (5)	0.5154 (3)	−0.2132 (3)	0.0506 (8)
H8	0.6350	0.4779	−0.2803	0.061*
N1	0.8860 (4)	0.51635 (18)	0.3142 (2)	0.0396 (5)
N2	0.6733 (4)	0.6497 (2)	−0.08794 (19)	0.0426 (5)
N3	0.7075 (4)	0.4715 (2)	−0.1096 (2)	0.0427 (6)
H3	0.7309	0.4032	−0.0939	0.051*
N4	0.7084 (3)	0.6785 (2)	0.5340 (2)	0.0411 (5)
O1	0.8766 (3)	0.6853 (3)	0.5384 (2)	0.0747 (8)
O2	0.6297 (5)	0.5914 (2)	0.5037 (3)	0.0965 (11)
O3	0.6156 (3)	0.75586 (18)	0.5590 (2)	0.0562 (6)
O4	1.2220 (3)	0.63059 (19)	0.4800 (2)	0.0573 (6)
H4B	1.200 (5)	0.6945 (15)	0.461 (4)	0.086*
H4A	1.334 (2)	0.617 (3)	0.490 (4)	0.086*

	U11	U22	U33	U12	U13	U23
Cd1	0.05052 (19)	0.03477 (16)	0.02528 (16)	−0.00965 (11)	−0.00034 (11)	0.00115 (10)
C1	0.071 (2)	0.0372 (14)	0.0297 (13)	−0.0023 (14)	0.0073 (13)	−0.0033 (11)
C2	0.069 (2)	0.0356 (14)	0.0303 (14)	0.0046 (14)	0.0079 (13)	0.0017 (11)
C3	0.0388 (13)	0.0346 (12)	0.0279 (12)	−0.0030 (11)	0.0050 (10)	0.0008 (10)
C4	0.081 (2)	0.0318 (14)	0.0306 (14)	−0.0012 (14)	−0.0011 (14)	−0.0041 (11)
C5	0.074 (2)	0.0355 (14)	0.0333 (15)	−0.0032 (14)	−0.0040 (13)	0.0036 (12)
C6	0.0389 (13)	0.0332 (13)	0.0285 (12)	0.0001 (10)	0.0059 (10)	−0.0012 (10)
C7	0.065 (2)	0.0547 (18)	0.0284 (14)	0.0112 (15)	0.0049 (13)	0.0079 (12)
C8	0.069 (2)	0.0556 (19)	0.0252 (14)	0.0020 (15)	0.0045 (13)	−0.0020 (12)
N1	0.0523 (14)	0.0368 (12)	0.0267 (12)	−0.0080 (10)	0.0014 (10)	0.0007 (9)
N2	0.0578 (15)	0.0393 (12)	0.0303 (11)	0.0077 (11)	0.0083 (10)	0.0027 (9)
N3	0.0615 (16)	0.0356 (11)	0.0293 (12)	0.0016 (11)	0.0055 (11)	−0.0029 (9)
N4	0.0460 (13)	0.0387 (13)	0.0408 (13)	0.0056 (10)	0.0142 (10)	0.0112 (10)
O1	0.0446 (13)	0.111 (2)	0.0681 (17)	0.0082 (14)	0.0112 (12)	0.0077 (16)
O2	0.114 (3)	0.0367 (14)	0.151 (3)	−0.0131 (15)	0.055 (2)	−0.0218 (17)
O3	0.0654 (14)	0.0389 (11)	0.0700 (16)	0.0107 (11)	0.0271 (12)	0.0021 (10)
O4	0.0418 (11)	0.0386 (12)	0.0886 (18)	−0.0045 (9)	0.0075 (12)	0.0101 (12)

Cd1—N1	2.276 (2)	C5—N1	1.335 (4)
Cd1—N1i	2.276 (2)	C5—H5	0.9300
Cd1—O4	2.310 (2)	C6—N2	1.319 (3)
Cd1—O4i	2.310 (2)	C6—N3	1.357 (3)
Cd1—O1	2.503 (3)	C7—C8	1.345 (4)
Cd1—O1i	2.503 (3)	C7—N2	1.368 (4)
C1—N1	1.333 (4)	C7—H7	0.9300
C1—C2	1.371 (4)	C8—N3	1.364 (4)
C1—H1	0.9300	C8—H8	0.9300
C2—C3	1.386 (4)	N3—H3	0.8600
C2—H2	0.9300	N4—O1	1.211 (3)
C3—C4	1.384 (4)	N4—O2	1.222 (4)
C3—C6	1.463 (3)	N4—O3	1.232 (3)
C4—C5	1.374 (4)	O4—H4B	0.816 (10)
C4—H4	0.9300	O4—H4A	0.814 (10)
N1—Cd1—N1i	180.00 (4)	N1—C5—C4	123.4 (3)
N1—Cd1—O4	86.81 (9)	N1—C5—H5	118.3
N1i—Cd1—O4	93.19 (9)	C4—C5—H5	118.3
N1—Cd1—O4i	93.19 (9)	N2—C6—N3	110.6 (2)
N1i—Cd1—O4i	86.81 (9)	N2—C6—C3	125.8 (2)
O4—Cd1—O4i	180.0	N3—C6—C3	123.6 (2)
N1—Cd1—O1	92.58 (9)	C8—C7—N2	110.6 (3)
N1i—Cd1—O1	87.42 (9)	C8—C7—H7	124.7
O4—Cd1—O1	71.89 (9)	N2—C7—H7	124.7
O4i—Cd1—O1	108.11 (9)	C7—C8—N3	105.9 (3)
N1—Cd1—O1i	87.42 (9)	C7—C8—H8	127.1
N1i—Cd1—O1i	92.58 (9)	N3—C8—H8	127.1
O4—Cd1—O1i	108.11 (9)	C1—N1—C5	116.4 (3)
O4i—Cd1—O1i	71.89 (9)	C1—N1—Cd1	121.42 (18)
O1—Cd1—O1i	180.00 (7)	C5—N1—Cd1	121.97 (19)
N1—C1—C2	124.1 (3)	C6—N2—C7	105.5 (2)
N1—C1—H1	118.0	C6—N3—C8	107.4 (3)
C2—C1—H1	118.0	C6—N3—H3	126.3
C1—C2—C3	119.4 (3)	C8—N3—H3	126.3
C1—C2—H2	120.3	O1—N4—O2	118.2 (3)
C3—C2—H2	120.3	O1—N4—O3	122.4 (3)
C4—C3—C2	116.9 (2)	O2—N4—O3	119.4 (3)
C4—C3—C6	122.3 (3)	N4—O1—Cd1	109.1 (2)
C2—C3—C6	120.8 (2)	Cd1—O4—H4B	126 (3)
C5—C4—C3	119.9 (3)	Cd1—O4—H4A	123 (3)
C5—C4—H4	120.0	H4B—O4—H4A	111 (2)
C3—C4—H4	120.0
N1—C1—C2—C3	−0.9 (5)	O1i—Cd1—N1—C1	−161.4 (3)
C1—C2—C3—C4	1.1 (5)	N1i—Cd1—N1—C5	−114 (15)
C1—C2—C3—C6	−178.3 (3)	O4—Cd1—N1—C5	121.5 (3)
C2—C3—C4—C5	−1.0 (5)	O4i—Cd1—N1—C5	−58.5 (3)
C6—C3—C4—C5	178.4 (3)	O1—Cd1—N1—C5	−166.8 (3)
C3—C4—C5—N1	0.7 (6)	O1i—Cd1—N1—C5	13.2 (3)
C4—C3—C6—N2	−179.0 (3)	N3—C6—N2—C7	0.5 (3)
C2—C3—C6—N2	0.4 (4)	C3—C6—N2—C7	179.7 (3)
C4—C3—C6—N3	0.1 (4)	C8—C7—N2—C6	−0.6 (4)
C2—C3—C6—N3	179.4 (3)	N2—C6—N3—C8	−0.2 (4)
N2—C7—C8—N3	0.5 (4)	C3—C6—N3—C8	−179.4 (3)
C2—C1—N1—C5	0.6 (5)	C7—C8—N3—C6	−0.2 (4)
C2—C1—N1—Cd1	175.5 (3)	O2—N4—O1—Cd1	−6.3 (4)
C4—C5—N1—C1	−0.5 (5)	O3—N4—O1—Cd1	173.7 (2)
C4—C5—N1—Cd1	−175.3 (3)	N1—Cd1—O1—N4	77.8 (2)
N1i—Cd1—N1—C1	72 (15)	N1i—Cd1—O1—N4	−102.2 (2)
O4—Cd1—N1—C1	−53.1 (3)	O4—Cd1—O1—N4	163.6 (2)
O4i—Cd1—N1—C1	126.9 (3)	O4i—Cd1—O1—N4	−16.4 (2)
O1—Cd1—N1—C1	18.6 (3)	O1i—Cd1—O1—N4	29 (12)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3···O3ii	0.86	2.10	2.923 (3)	160
O4—H4B···N2iii	0.82 (1)	1.98 (1)	2.796 (3)	174 (4)
O4—H4A···O2iv	0.81 (1)	2.14 (1)	2.946 (4)	174 (4)
O4—H4A···O3iv	0.81 (1)	2.65 (3)	3.197 (3)	126 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3⋯O3i	0.86	2.10	2.923 (3)	160
O4—H4B⋯N2ii	0.82 (1)	1.98 (1)	2.796 (3)	174 (4)
O4—H4A⋯O2iii	0.81 (1)	2.14 (1)	2.946 (4)	174 (4)
O4—H4A⋯O3iii	0.81 (1)	2.65 (3)	3.197 (3)	126 (3)

Symmetry codes: (i) ; (ii) ; (iii) .