Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title compound, [Cu(NO3)2(C4H4N2)2]n, crystallizes as a linear polymeric compound with one pyrimidine ligand bridging between two CuII atoms and a second pyrimidine ligand coordinated in a monodentate manner. The distorted octahedral geometry around the CuII 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)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010001101X/qd0011sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010001101X/qd0011Isup2.hkl
Contains datablock I

CCDC reference: 150725

Computing details top

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) top
Crystal data top
[Cu(NO3)2(C4H4N2)2]Dx = 1.923 Mg m3
Mr = 347.74Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pca21Cell parameters from 25 reflections
a = 9.987 (2) Åθ = 3.5–7.0°
b = 8.451 (2) ŵ = 1.86 mm1
c = 14.233 (3) ÅT = 193 K
V = 1201.3 (5) Å3Prismatic, blue
Z = 40.35 × 0.30 × 0.25 mm
F(000) = 700
Data collection top
Rigaku AFC-7S
diffractometer
1109 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.000
Graphite monochromatorθmax = 25.2°, θmin = 2.9°
ω–2θ scansh = 110
Absorption correction: ψ scan
(North et al., 1968)
k = 100
Tmin = 0.581, Tmax = 0.628l = 170
1133 measured reflections3 standard reflections every 200 reflections
1133 independent reflections intensity decay: 0.0%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.030H-atom parameters constrained
wR(F2) = 0.077Calculated w = 1/[σ2(Fo2) + (0.0576P)2 + 0.5672P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
1133 reflectionsΔρmax = 0.54 e Å3
190 parametersΔρmin = 0.86 e Å3
1 restraintAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.07 (2)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.37947 (4)0.69514 (5)0.99719 (6)0.01549 (18)
N110.4215 (4)0.9034 (4)0.9321 (3)0.0187 (8)
C120.3432 (5)1.0296 (5)0.9422 (4)0.0254 (10)
H12A0.26761.01860.98210.031*
N130.3609 (5)1.1698 (5)0.9015 (4)0.0302 (11)
C140.4682 (5)1.1841 (5)0.8477 (4)0.0260 (11)
H14A0.48551.28310.81860.031*
C150.5547 (5)1.0624 (6)0.8326 (4)0.0263 (10)
H15A0.63091.07510.79340.032*
C160.5281 (5)0.9192 (5)0.8765 (3)0.0211 (9)
H16A0.58620.83170.86670.025*
N210.2914 (3)0.4958 (4)1.0463 (3)0.0167 (7)
C220.1673 (4)0.4613 (5)1.0180 (3)0.0160 (9)
H22A0.12810.52820.97200.019*
N230.0944 (4)0.3410 (5)1.0492 (3)0.0172 (7)
C240.1526 (5)0.2442 (5)1.1116 (3)0.0202 (9)
H24A0.10340.15671.13540.024*
C250.2806 (5)0.2680 (5)1.1420 (4)0.0250 (10)
H25A0.32180.19701.18490.030*
C260.3483 (5)0.3988 (6)1.1084 (4)0.0221 (10)
H26A0.43660.41981.12980.027*
N10.3498 (4)0.5863 (4)0.8156 (3)0.0199 (8)
O110.4396 (3)0.5845 (4)0.8815 (2)0.0208 (7)
O120.2377 (3)0.6370 (4)0.8349 (3)0.0307 (8)
O130.3831 (3)0.5384 (5)0.7379 (3)0.0321 (9)
N20.2054 (4)0.8363 (4)1.1238 (3)0.0212 (8)
O210.3322 (4)0.8058 (3)1.1147 (3)0.0213 (7)
O220.1315 (3)0.8058 (4)1.0571 (3)0.0284 (10)
O230.1673 (4)0.8979 (4)1.1965 (2)0.0292 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0148 (3)0.0127 (3)0.0190 (3)0.00081 (16)0.0008 (2)0.0009 (3)
N110.0159 (17)0.0147 (16)0.025 (2)0.0034 (15)0.0001 (16)0.0017 (16)
C120.024 (2)0.021 (2)0.031 (3)0.0037 (19)0.005 (2)0.002 (2)
N130.033 (3)0.0196 (19)0.038 (3)0.0035 (17)0.005 (2)0.005 (2)
C140.032 (3)0.017 (2)0.029 (3)0.0041 (18)0.002 (2)0.0048 (18)
C150.024 (2)0.030 (3)0.026 (2)0.009 (2)0.0039 (19)0.007 (2)
C160.021 (2)0.019 (2)0.023 (2)0.0029 (18)0.001 (2)0.0007 (18)
N210.0158 (16)0.0145 (15)0.0198 (16)0.0004 (13)0.0035 (15)0.0009 (16)
C220.0128 (18)0.017 (2)0.019 (2)0.0004 (16)0.0015 (15)0.0014 (16)
N230.0147 (16)0.0183 (17)0.019 (2)0.0007 (15)0.0001 (16)0.0003 (18)
C240.023 (2)0.012 (2)0.026 (2)0.0004 (19)0.0033 (19)0.006 (2)
C250.025 (2)0.021 (2)0.029 (3)0.005 (2)0.001 (2)0.009 (2)
C260.0142 (18)0.027 (2)0.025 (2)0.0006 (18)0.0044 (19)0.001 (2)
N10.0235 (18)0.0108 (18)0.025 (2)0.0009 (15)0.0005 (17)0.0017 (17)
O110.0208 (15)0.0185 (15)0.0230 (17)0.0018 (12)0.0033 (13)0.0060 (13)
O120.0198 (17)0.039 (2)0.0335 (18)0.0022 (16)0.0010 (15)0.0107 (17)
O130.042 (2)0.033 (2)0.0215 (18)0.0011 (15)0.0015 (14)0.0079 (17)
N20.0239 (19)0.0143 (16)0.026 (2)0.0010 (16)0.0042 (17)0.0040 (16)
O210.0192 (17)0.0228 (18)0.0220 (17)0.0026 (11)0.0023 (15)0.0069 (13)
O220.023 (2)0.031 (2)0.031 (2)0.0001 (12)0.0038 (15)0.0002 (16)
O230.0351 (19)0.0238 (17)0.029 (2)0.0092 (15)0.0119 (16)0.0001 (15)
Geometric parameters (Å, º) top
Cu1—O211.973 (3)N21—C221.336 (6)
Cu1—O111.987 (3)C22—N231.326 (5)
Cu1—N212.025 (4)C22—H22A0.9500
Cu1—N112.033 (4)N23—C241.341 (6)
Cu1—N23i2.291 (4)N23—Cu1ii2.291 (4)
N11—C121.330 (6)C24—C251.364 (7)
N11—C161.334 (6)C24—H24A0.9500
C12—N131.330 (7)C25—C261.381 (7)
C12—H12A0.9500C25—H25A0.9500
N13—C141.322 (7)C26—H26A0.9500
C14—C151.360 (7)N1—O131.224 (6)
C14—H14A0.9500N1—O121.229 (5)
C15—C161.388 (6)N1—O111.298 (5)
C15—H15A0.9500N2—O231.219 (5)
C16—H16A0.9500N2—O221.229 (6)
N21—C261.332 (6)N2—O211.299 (5)
O21—Cu1—O11176.23 (14)C26—N21—C22117.4 (4)
O21—Cu1—N2189.88 (14)C26—N21—Cu1123.8 (3)
O11—Cu1—N2191.49 (14)C22—N21—Cu1118.7 (3)
O21—Cu1—N1191.42 (15)N23—C22—N21125.2 (4)
O11—Cu1—N1188.14 (15)N23—C22—H22A117.4
N21—Cu1—N11165.34 (15)N21—C22—H22A117.4
O21—Cu1—N23i90.79 (15)C22—N23—C24116.8 (4)
O11—Cu1—N23i85.50 (14)C22—N23—Cu1ii120.6 (3)
N21—Cu1—N23i100.63 (14)C24—N23—Cu1ii122.6 (3)
N11—Cu1—N23i93.96 (15)N23—C24—C25121.7 (4)
C12—N11—C16117.0 (4)N23—C24—H24A119.1
C12—N11—Cu1121.6 (3)C25—C24—H24A119.1
C16—N11—Cu1121.4 (3)C24—C25—C26117.8 (4)
N13—C12—N11126.1 (5)C24—C25—H25A121.1
N13—C12—H12A117.0C26—C25—H25A121.1
N11—C12—H12A117.0N21—C26—C25120.9 (4)
C14—N13—C12116.2 (4)N21—C26—H26A119.5
N13—C14—C15122.5 (5)C25—C26—H26A119.5
N13—C14—H14A118.7O13—N1—O12124.4 (4)
C15—C14—H14A118.7O13—N1—O11117.4 (4)
C14—C15—C16117.8 (4)O12—N1—O11118.2 (4)
C14—C15—H15A121.1N1—O11—Cu1112.6 (3)
C16—C15—H15A121.1O23—N2—O22123.9 (4)
N11—C16—C15120.5 (4)O23—N2—O21118.3 (4)
N11—C16—H16A119.8O22—N2—O21117.8 (4)
C15—C16—H16A119.8N2—O21—Cu1114.3 (3)
Symmetry codes: (i) x+1/2, y+1, z; (ii) x1/2, y+1, z.
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds