catena-Poly­[[bis­(nitrato)(pyrimidine)­copper(II)]-[mu]-pyrimidine-N:N']

The title compound, [Cu(NO₃)₂(C₄H₄N₂)₂]_n, crystallizes as a linear polymeric compound with one pyrimidine ligand bridging between two Cu^II atoms and a second pyrimidine ligand coordinated in a monodentate manner. The distorted octahedral geometry around the Cu^II atom consists of two pyrimidine N atoms at distances of 2.033 (4) and 2.025 (4) Å, and two nitrate O atoms at distances at 1.987 (3) and 1.973 (3) Å. The apical positions are occupied by an N atom of a bridging pyrimidine ligand [2.291 (4) Å] and a nitrate O atom at a long distance of 2.781 (3) Å. The basal plane is almost planar, with trans angles of 176.23 (14) and 165.34 (15)°.

Computing details

Data collection: AFC-7S software; cell refinement: AFC-7S software; data reduction: TEXSAN (Molecular Structure Corporation, 1993); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97.

(I)

Crystal data

[Cu(NO3)2(C4H4N2)2]	Dx = 1.923 Mg m^−3
Mr = 347.74	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pca21	Cell parameters from 25 reflections
a = 9.987 (2) Å	θ = 3.5–7.0°
b = 8.451 (2) Å	µ = 1.86 mm^−1
c = 14.233 (3) Å	T = 193 K
V = 1201.3 (5) Å^3	Prismatic, blue
Z = 4	0.35 × 0.30 × 0.25 mm
F(000) = 700

Data collection

Rigaku AFC-7S diffractometer	1109 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.000
Graphite monochromator	θmax = 25.2°, θmin = 2.9°
ω–2θ scans	h = −11→0
Absorption correction: ψ scan (North et al., 1968)	k = −10→0
Tmin = 0.581, Tmax = 0.628	l = −17→0
1133 measured reflections	3 standard reflections every 200 reflections
1133 independent reflections	intensity decay: 0.0%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.030	H-atom parameters constrained
wR(F^2) = 0.077	Calculated w = 1/[σ^2(Fo^2) + (0.0576P)^2 + 0.5672P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
1133 reflections	Δρmax = 0.54 e Å^−3
190 parameters	Δρmin = −0.86 e Å^−3
1 restraint	Absolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.07 (2)

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.37947 (4)	0.69514 (5)	0.99719 (6)	0.01549 (18)
N11	0.4215 (4)	0.9034 (4)	0.9321 (3)	0.0187 (8)
C12	0.3432 (5)	1.0296 (5)	0.9422 (4)	0.0254 (10)
H12A	0.2676	1.0186	0.9821	0.031*
N13	0.3609 (5)	1.1698 (5)	0.9015 (4)	0.0302 (11)
C14	0.4682 (5)	1.1841 (5)	0.8477 (4)	0.0260 (11)
H14A	0.4855	1.2831	0.8186	0.031*
C15	0.5547 (5)	1.0624 (6)	0.8326 (4)	0.0263 (10)
H15A	0.6309	1.0751	0.7934	0.032*
C16	0.5281 (5)	0.9192 (5)	0.8765 (3)	0.0211 (9)
H16A	0.5862	0.8317	0.8667	0.025*
N21	0.2914 (3)	0.4958 (4)	1.0463 (3)	0.0167 (7)
C22	0.1673 (4)	0.4613 (5)	1.0180 (3)	0.0160 (9)
H22A	0.1281	0.5282	0.9720	0.019*
N23	0.0944 (4)	0.3410 (5)	1.0492 (3)	0.0172 (7)
C24	0.1526 (5)	0.2442 (5)	1.1116 (3)	0.0202 (9)
H24A	0.1034	0.1567	1.1354	0.024*
C25	0.2806 (5)	0.2680 (5)	1.1420 (4)	0.0250 (10)
H25A	0.3218	0.1970	1.1849	0.030*
C26	0.3483 (5)	0.3988 (6)	1.1084 (4)	0.0221 (10)
H26A	0.4366	0.4198	1.1298	0.027*
N1	0.3498 (4)	0.5863 (4)	0.8156 (3)	0.0199 (8)
O11	0.4396 (3)	0.5845 (4)	0.8815 (2)	0.0208 (7)
O12	0.2377 (3)	0.6370 (4)	0.8349 (3)	0.0307 (8)
O13	0.3831 (3)	0.5384 (5)	0.7379 (3)	0.0321 (9)
N2	0.2054 (4)	0.8363 (4)	1.1238 (3)	0.0212 (8)
O21	0.3322 (4)	0.8058 (3)	1.1147 (3)	0.0213 (7)
O22	0.1315 (3)	0.8058 (4)	1.0571 (3)	0.0284 (10)
O23	0.1673 (4)	0.8979 (4)	1.1965 (2)	0.0292 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0148 (3)	0.0127 (3)	0.0190 (3)	−0.00081 (16)	0.0008 (2)	−0.0009 (3)
N11	0.0159 (17)	0.0147 (16)	0.025 (2)	−0.0034 (15)	−0.0001 (16)	0.0017 (16)
C12	0.024 (2)	0.021 (2)	0.031 (3)	0.0037 (19)	0.005 (2)	0.002 (2)
N13	0.033 (3)	0.0196 (19)	0.038 (3)	0.0035 (17)	0.005 (2)	0.005 (2)
C14	0.032 (3)	0.017 (2)	0.029 (3)	−0.0041 (18)	−0.002 (2)	0.0048 (18)
C15	0.024 (2)	0.030 (3)	0.026 (2)	−0.009 (2)	0.0039 (19)	0.007 (2)
C16	0.021 (2)	0.019 (2)	0.023 (2)	−0.0029 (18)	0.001 (2)	0.0007 (18)
N21	0.0158 (16)	0.0145 (15)	0.0198 (16)	0.0004 (13)	0.0035 (15)	−0.0009 (16)
C22	0.0128 (18)	0.017 (2)	0.019 (2)	−0.0004 (16)	−0.0015 (15)	0.0014 (16)
N23	0.0147 (16)	0.0183 (17)	0.019 (2)	−0.0007 (15)	−0.0001 (16)	−0.0003 (18)
C24	0.023 (2)	0.012 (2)	0.026 (2)	−0.0004 (19)	0.0033 (19)	0.006 (2)
C25	0.025 (2)	0.021 (2)	0.029 (3)	0.005 (2)	−0.001 (2)	0.009 (2)
C26	0.0142 (18)	0.027 (2)	0.025 (2)	0.0006 (18)	−0.0044 (19)	0.001 (2)
N1	0.0235 (18)	0.0108 (18)	0.025 (2)	−0.0009 (15)	0.0005 (17)	0.0017 (17)
O11	0.0208 (15)	0.0185 (15)	0.0230 (17)	0.0018 (12)	−0.0033 (13)	−0.0060 (13)
O12	0.0198 (17)	0.039 (2)	0.0335 (18)	0.0022 (16)	0.0010 (15)	0.0107 (17)
O13	0.042 (2)	0.033 (2)	0.0215 (18)	0.0011 (15)	0.0015 (14)	−0.0079 (17)
N2	0.0239 (19)	0.0143 (16)	0.026 (2)	0.0010 (16)	0.0042 (17)	0.0040 (16)
O21	0.0192 (17)	0.0228 (18)	0.0220 (17)	0.0026 (11)	0.0023 (15)	−0.0069 (13)
O22	0.023 (2)	0.031 (2)	0.031 (2)	−0.0001 (12)	−0.0038 (15)	−0.0002 (16)
O23	0.0351 (19)	0.0238 (17)	0.029 (2)	0.0092 (15)	0.0119 (16)	−0.0001 (15)

Geometric parameters (Å, º)

Cu1—O21	1.973 (3)	N21—C22	1.336 (6)
Cu1—O11	1.987 (3)	C22—N23	1.326 (5)
Cu1—N21	2.025 (4)	C22—H22A	0.9500
Cu1—N11	2.033 (4)	N23—C24	1.341 (6)
Cu1—N23^i	2.291 (4)	N23—Cu1^ii	2.291 (4)
N11—C12	1.330 (6)	C24—C25	1.364 (7)
N11—C16	1.334 (6)	C24—H24A	0.9500
C12—N13	1.330 (7)	C25—C26	1.381 (7)
C12—H12A	0.9500	C25—H25A	0.9500
N13—C14	1.322 (7)	C26—H26A	0.9500
C14—C15	1.360 (7)	N1—O13	1.224 (6)
C14—H14A	0.9500	N1—O12	1.229 (5)
C15—C16	1.388 (6)	N1—O11	1.298 (5)
C15—H15A	0.9500	N2—O23	1.219 (5)
C16—H16A	0.9500	N2—O22	1.229 (6)
N21—C26	1.332 (6)	N2—O21	1.299 (5)
O21—Cu1—O11	176.23 (14)	C26—N21—C22	117.4 (4)
O21—Cu1—N21	89.88 (14)	C26—N21—Cu1	123.8 (3)
O11—Cu1—N21	91.49 (14)	C22—N21—Cu1	118.7 (3)
O21—Cu1—N11	91.42 (15)	N23—C22—N21	125.2 (4)
O11—Cu1—N11	88.14 (15)	N23—C22—H22A	117.4
N21—Cu1—N11	165.34 (15)	N21—C22—H22A	117.4
O21—Cu1—N23^i	90.79 (15)	C22—N23—C24	116.8 (4)
O11—Cu1—N23^i	85.50 (14)	C22—N23—Cu1^ii	120.6 (3)
N21—Cu1—N23^i	100.63 (14)	C24—N23—Cu1^ii	122.6 (3)
N11—Cu1—N23^i	93.96 (15)	N23—C24—C25	121.7 (4)
C12—N11—C16	117.0 (4)	N23—C24—H24A	119.1
C12—N11—Cu1	121.6 (3)	C25—C24—H24A	119.1
C16—N11—Cu1	121.4 (3)	C24—C25—C26	117.8 (4)
N13—C12—N11	126.1 (5)	C24—C25—H25A	121.1
N13—C12—H12A	117.0	C26—C25—H25A	121.1
N11—C12—H12A	117.0	N21—C26—C25	120.9 (4)
C14—N13—C12	116.2 (4)	N21—C26—H26A	119.5
N13—C14—C15	122.5 (5)	C25—C26—H26A	119.5
N13—C14—H14A	118.7	O13—N1—O12	124.4 (4)
C15—C14—H14A	118.7	O13—N1—O11	117.4 (4)
C14—C15—C16	117.8 (4)	O12—N1—O11	118.2 (4)
C14—C15—H15A	121.1	N1—O11—Cu1	112.6 (3)
C16—C15—H15A	121.1	O23—N2—O22	123.9 (4)
N11—C16—C15	120.5 (4)	O23—N2—O21	118.3 (4)
N11—C16—H16A	119.8	O22—N2—O21	117.8 (4)
C15—C16—H16A	119.8	N2—O21—Cu1	114.3 (3)

Symmetry codes: (i) x+1/2, −y+1, z; (ii) x−1/2, −y+1, z.