Poly[aqua-(μ(2)-pyrimidine-2-carboxyl-ato-κ(4)O,N:O',N')(nitrato-κO)cadmium].

In the title polymer, [Cd(C(5)H(3)N(2)O(2))(NO(3))(H(2)O)](n), the Cd(II) atom is seven-coordinate in a distorted capped octa-hedral geometry by two N atoms of two different pyrimidine dicarboxyl-ate (pmc) ligands, three O atoms from three separate pmc ligands, and two O atoms of disordered nitrate anions or water mol-ecules. The Cd(II) atoms are bridged by the pmc ligands in a chelating/bridging bis-bidentate and chelating bidentate mode, forming sheets parallel to (20-1). The sheets are further linked into a three-dimensional supra-molecular network via classical O-H⋯O hydrogen bonds involving the nitrate anions and coordinating water mol-ecules. Intra-molecular O-H⋯O hydrogen bonding is also observed. The non-coordinating nitrate O atoms are disordered over two sets of sites with occupancies of 0.57 (7) and 0.43 (7).

Related literature

For the synthesis, structures and properties of related cadmium coordination polymers with the pyrimidine dicarboxyl­ate ligand, see: Sava et al. (2008 ▶); Zhang et al. (2008 ▶); Rodríguez-Diéguez et al. (2007 ▶). For π–π inter­actions, see: Janiak (2000 ▶).

Experimental

Crystal data

[Cd(C5H3N2O2)(NO3)(H2O)]

M = 315.52

Monoclinic,

a = 8.1963 (2) Å

b = 10.1554 (3) Å

c = 11.0057 (3) Å

β = 107.435 (3)°

V = 873.99 (4) Å3

Z = 4

Mo Kα radiation

μ = 2.52 mm−1

T = 298 K

0.23 × 0.20 × 0.14 mm

Data collection

Bruker SMART APEX CCD area detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.596, T max = 0.720

5450 measured reflections

2030 independent reflections

1780 reflections with I > 2σ(I)

R int = 0.031

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.070

S = 1.04

2030 reflections

163 parameters

56 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.52 e Å−3

Δρmin = −0.64 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2002 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶) and DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812041645/tk5156sup1.cif

Click here for additional data file.

Supplementary material file. DOI: 10.1107/S1600536812041645/tk5156Isup2.cdx

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812041645/tk5156Isup3.hkl

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

[Cd(C5H3N2O2)(NO3)(H2O)]	Z = 4
Mr = 315.52	F(000) = 608
Monoclinic, P21/n	Dx = 2.398 Mg m−3
Hall symbol: -P 2yn	Mo Kα radiation, λ = 0.71073 Å
a = 8.1963 (2) Å	µ = 2.52 mm−1
b = 10.1554 (3) Å	T = 298 K
c = 11.0057 (3) Å	Plate, pale-green
β = 107.435 (3)°	0.23 × 0.20 × 0.14 mm
V = 873.99 (4) Å3

Bruker SMART APEX CCD area detector diffractometer	2030 independent reflections
Radiation source: fine-focus sealed tube	1780 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
Detector resolution: 8 pixels mm-1	θmax = 28.7°, θmin = 2.8°
ω and φ scans	h = −10→10
Absorption correction: multi-scan (SADABS; Bruker, 2001)	k = −13→13
Tmin = 0.596, Tmax = 0.720	l = −9→14
5450 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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.0397P)2 + 0.7721P] where P = (Fo2 + 2Fc2)/3
2030 reflections	(Δ/σ)max < 0.001
163 parameters	Δρmax = 1.52 e Å−3
56 restraints	Δρmin = −0.64 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	Occ. (<1)
C1	0.6403 (5)	0.4196 (4)	0.3921 (3)	0.0363 (8)
H1	0.5792	0.4287	0.3064	0.044*
C2	0.7507 (5)	0.5181 (4)	0.4522 (3)	0.0376 (8)
H2	0.7663	0.5931	0.4085	0.045*
C3	0.8371 (4)	0.5016 (4)	0.5793 (3)	0.0311 (7)
H3	0.9123	0.5668	0.6218	0.037*
C4	0.7102 (4)	0.3012 (3)	0.5773 (3)	0.0224 (6)
C5	0.6984 (4)	0.1763 (3)	0.6481 (3)	0.0225 (6)
Cd1	0.42986 (3)	0.13550 (2)	0.364191 (19)	0.02405 (10)
N1	0.6194 (3)	0.3106 (3)	0.4549 (2)	0.0274 (6)
N2	0.8160 (3)	0.3947 (3)	0.6429 (2)	0.0255 (6)
N3	0.0877 (2)	0.1564 (3)	0.4301 (2)	0.0448 (8)
O1	0.5992 (3)	0.0886 (2)	0.5857 (2)	0.0275 (5)
O2	0.7882 (3)	0.1688 (2)	0.7600 (2)	0.0346 (6)
O3	0.6725 (3)	0.0370 (3)	0.3242 (2)	0.0417 (6)
H3A	0.701 (6)	−0.031 (3)	0.379 (4)	0.073 (17)*
H3B	0.766 (5)	0.088 (5)	0.356 (6)	0.11 (3)*
O4	0.2444 (2)	0.1673 (3)	0.4869 (2)	0.0429 (7)
O5A	−0.0195 (4)	0.192 (4)	0.4840 (14)	0.090 (4)	0.57 (7)
O5B	−0.0159 (7)	0.143 (4)	0.4926 (5)	0.073 (5)	0.43 (7)
O6A	0.0390 (5)	0.116 (3)	0.3175 (9)	0.080 (4)	0.57 (7)
O6B	0.0359 (8)	0.156 (5)	0.3109 (3)	0.092 (7)	0.43 (7)

	U11	U22	U33	U12	U13	U23
C1	0.0401 (18)	0.040 (2)	0.0222 (16)	−0.0017 (16)	−0.0007 (14)	0.0075 (15)
C2	0.048 (2)	0.032 (2)	0.0294 (17)	−0.0030 (15)	0.0072 (15)	0.0079 (15)
C3	0.0363 (17)	0.0264 (17)	0.0306 (16)	−0.0060 (13)	0.0098 (14)	−0.0011 (14)
C4	0.0221 (13)	0.0235 (16)	0.0191 (14)	0.0011 (11)	0.0023 (11)	−0.0007 (12)
C5	0.0202 (13)	0.0266 (16)	0.0180 (13)	−0.0018 (11)	0.0018 (11)	−0.0024 (12)
Cd1	0.02407 (13)	0.02804 (16)	0.01425 (13)	0.00143 (8)	−0.00306 (8)	−0.00004 (9)
N1	0.0257 (12)	0.0317 (15)	0.0193 (12)	−0.0019 (11)	−0.0017 (10)	0.0007 (11)
N2	0.0265 (13)	0.0273 (14)	0.0186 (12)	−0.0021 (10)	0.0007 (10)	−0.0023 (10)
N3	0.0348 (17)	0.0335 (18)	0.062 (2)	−0.0006 (13)	0.0087 (16)	−0.0008 (16)
O1	0.0282 (11)	0.0268 (12)	0.0208 (10)	−0.0077 (9)	−0.0031 (9)	−0.0001 (9)
O2	0.0408 (14)	0.0335 (13)	0.0181 (11)	−0.0079 (10)	−0.0085 (10)	0.0021 (10)
O3	0.0318 (13)	0.0595 (19)	0.0308 (13)	0.0029 (12)	0.0047 (10)	0.0026 (13)
O4	0.0283 (12)	0.0520 (17)	0.0459 (16)	0.0024 (11)	0.0075 (11)	0.0073 (13)
O5A	0.052 (5)	0.066 (10)	0.172 (9)	0.000 (3)	0.064 (5)	−0.036 (5)
O5B	0.047 (6)	0.059 (12)	0.128 (10)	0.006 (4)	0.049 (6)	−0.024 (5)
O6A	0.113 (9)	0.062 (9)	0.053 (5)	−0.044 (5)	0.005 (5)	−0.006 (3)
O6B	0.088 (9)	0.089 (16)	0.071 (6)	−0.067 (7)	−0.017 (6)	0.000 (6)

C1—N1	1.342 (5)	Cd1—O1ii	2.371 (2)
C1—C2	1.378 (5)	Cd1—O2i	2.411 (2)
C1—H1	0.9300	Cd1—O3	2.382 (3)
C2—C3	1.375 (5)	Cd1—O4	2.339 (2)
C2—H2	0.9300	N2—Cd1iii	2.353 (3)
C3—N2	1.331 (4)	N3—O5A	1.2514 (9)
C3—H3	0.9300	N3—O6B	1.2513 (9)
C4—N1	1.333 (4)	N3—O5B	1.2515 (9)
C4—N2	1.342 (4)	N3—O6A	1.2515 (9)
C4—C5	1.506 (5)	N3—O4	1.2541 (8)
C5—O2	1.233 (4)	O1—Cd1ii	2.371 (2)
C5—O1	1.261 (4)	O2—Cd1iii	2.411 (2)
Cd1—N1	2.376 (3)	O3—H3A	0.9000 (10)
Cd1—N2i	2.353 (3)	O3—H3B	0.9000 (11)
Cd1—O1	2.463 (2)
N1—C1—C2	121.1 (3)	O4—Cd1—O1	74.11 (8)
N1—C1—H1	119.4	N2i—Cd1—O1	158.49 (9)
C2—C1—H1	119.4	O1ii—Cd1—O1	69.52 (8)
C3—C2—C1	117.7 (3)	N1—Cd1—O1	67.99 (8)
C3—C2—H2	121.2	O3—Cd1—O1	81.24 (9)
C1—C2—H2	121.2	O2i—Cd1—O1	132.71 (8)
N2—C3—C2	121.7 (3)	C4—N1—C1	117.5 (3)
N2—C3—H3	119.1	C4—N1—Cd1	117.9 (2)
C2—C3—H3	119.1	C1—N1—Cd1	124.6 (2)
N1—C4—N2	124.6 (3)	C3—N2—C4	117.4 (3)
N1—C4—C5	118.7 (3)	C3—N2—Cd1iii	125.3 (2)
N2—C4—C5	116.7 (3)	C4—N2—Cd1iii	117.1 (2)
O2—C5—O1	126.5 (3)	O5A—N3—O6B	115.6 (6)
O2—C5—C4	117.1 (3)	O5A—N3—O5B	23.4 (9)
O1—C5—C4	116.3 (3)	O6B—N3—O5B	120.16 (10)
O4—Cd1—N2i	119.42 (8)	O5A—N3—O6A	120.16 (10)
O4—Cd1—O1ii	82.55 (9)	O6B—N3—O6A	18.7 (19)
N2i—Cd1—O1ii	94.55 (8)	O5B—N3—O6A	116.1 (5)
O4—Cd1—N1	96.32 (9)	O5A—N3—O4	119.88 (10)
N2i—Cd1—N1	122.64 (9)	O6B—N3—O4	119.92 (10)
O1ii—Cd1—N1	136.01 (8)	O5B—N3—O4	119.88 (10)
O4—Cd1—O3	152.61 (9)	O6A—N3—O4	119.88 (10)
N2i—Cd1—O3	81.25 (9)	C5—O1—Cd1ii	130.1 (2)
O1ii—Cd1—O3	77.73 (9)	C5—O1—Cd1	118.9 (2)
N1—Cd1—O3	85.12 (10)	Cd1ii—O1—Cd1	110.48 (8)
O4—Cd1—O2i	81.79 (9)	C5—O2—Cd1iii	118.9 (2)
N2i—Cd1—O2i	68.29 (9)	Cd1—O3—H3A	105 (3)
O1ii—Cd1—O2i	146.55 (8)	Cd1—O3—H3B	110 (5)
N1—Cd1—O2i	75.17 (9)	H3A—O3—H3B	99 (3)
O3—Cd1—O2i	124.59 (10)	N3—O4—Cd1	116.46 (16)
N1—C1—C2—C3	−0.8 (6)	C5—C4—N2—Cd1iii	−9.9 (4)
C1—C2—C3—N2	0.0 (6)	O2—C5—O1—Cd1ii	−11.1 (5)
N1—C4—C5—O2	177.6 (3)	C4—C5—O1—Cd1ii	167.56 (19)
N2—C4—C5—O2	−0.9 (4)	O2—C5—O1—Cd1	178.3 (3)
N1—C4—C5—O1	−1.2 (4)	C4—C5—O1—Cd1	−3.0 (4)
N2—C4—C5—O1	−179.7 (3)	O4—Cd1—O1—C5	−99.9 (2)
N2—C4—N1—C1	2.4 (5)	N2i—Cd1—O1—C5	128.0 (3)
C5—C4—N1—C1	−176.0 (3)	O1ii—Cd1—O1—C5	172.3 (3)
N2—C4—N1—Cd1	−176.8 (2)	N1—Cd1—O1—C5	3.9 (2)
C5—C4—N1—Cd1	4.8 (4)	O3—Cd1—O1—C5	92.2 (2)
C2—C1—N1—C4	−0.4 (5)	O2i—Cd1—O1—C5	−37.6 (3)
C2—C1—N1—Cd1	178.8 (3)	O4—Cd1—O1—Cd1ii	87.84 (11)
O4—Cd1—N1—C4	65.6 (2)	N2i—Cd1—O1—Cd1ii	−44.3 (3)
N2i—Cd1—N1—C4	−163.3 (2)	O1ii—Cd1—O1—Cd1ii	0.0
O1ii—Cd1—N1—C4	−20.2 (3)	N1—Cd1—O1—Cd1ii	−168.36 (13)
O3—Cd1—N1—C4	−86.9 (2)	O3—Cd1—O1—Cd1ii	−80.10 (11)
O2i—Cd1—N1—C4	145.4 (3)	O2i—Cd1—O1—Cd1ii	150.15 (10)
O1—Cd1—N1—C4	−4.4 (2)	O1—C5—O2—Cd1iii	−170.1 (2)
O4—Cd1—N1—C1	−113.5 (3)	C4—C5—O2—Cd1iii	11.2 (4)
N2i—Cd1—N1—C1	17.6 (3)	O5A—N3—O4—Cd1	−169 (2)
O1ii—Cd1—N1—C1	160.7 (3)	O6B—N3—O4—Cd1	−14 (2)
O3—Cd1—N1—C1	94.0 (3)	O5B—N3—O4—Cd1	164 (2)
O2i—Cd1—N1—C1	−33.8 (3)	O6A—N3—O4—Cd1	7.7 (15)
O1—Cd1—N1—C1	176.5 (3)	N2i—Cd1—O4—N3	5.6 (3)
C2—C3—N2—C4	1.8 (5)	O1ii—Cd1—O4—N3	−85.4 (3)
C2—C3—N2—Cd1iii	−172.5 (3)	N1—Cd1—O4—N3	138.9 (3)
N1—C4—N2—C3	−3.2 (5)	O3—Cd1—O4—N3	−129.5 (3)
C5—C4—N2—C3	175.3 (3)	O2i—Cd1—O4—N3	64.9 (3)
N1—C4—N2—Cd1iii	171.6 (2)	O1—Cd1—O4—N3	−156.2 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O4ii	0.90 (1)	1.98 (1)	2.871 (4)	173 (5)
O3—H3B···O5Aiv	0.90 (1)	2.17 (2)	3.045 (14)	164 (6)
O3—H3B···O5Biv	0.90 (1)	2.04 (3)	2.876 (13)	154 (6)

Table 1

Selected bond lengths (Å)

Cd1—N1	2.376 (3)
Cd1—N2i	2.353 (3)
Cd1—O1	2.463 (2)
Cd1—O1ii	2.371 (2)
Cd1—O2i	2.411 (2)
Cd1—O3	2.382 (3)
Cd1—O4	2.339 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯O4ii	0.90 (1)	1.98 (1)	2.871 (4)	173 (5)
O3—H3B⋯O5A iii	0.90 (1)	2.17 (2)	3.045 (14)	164 (6)
O3—H3B⋯O5B iii	0.90 (1)	2.04 (3)	2.876 (13)	154 (6)

Symmetry codes: (ii) ; (iii) .