Download citation
Download citation
link to html
A new one-dimensional coordination polymer, catena-poly­[[aqua­(nitrato-κ2O,O′)copper(II)]-μ-pyrazine-2-carboxyl­ato- κ3N1,O:N4], [Cu(C5H3N2O2)(NO3)(H2O)]n, has been synthesized and characterized. The coordination environment of the copper(II) ion is distorted octahedral, arising from an N,O-bidentate 2-pyrazine­carboxyl­ate ligand, an N atom from a symmetry-related 2-pyrazine­carboxyl­ate ligand, a bidentate nitrate group and a water mol­ecule. The chains interact by way of O—H...O hydrogen bonds and C—H...O interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805003788/hb6148sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805003788/hb6148Isup2.hkl
Contains datablock I

CCDC reference: 199674

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.047
  • wR factor = 0.111
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc. PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.27 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N11 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.845(10) ...... 4.00 su-Rat O1W -H1WA 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.845(10) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 2001); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXTL (Siemens, 1995).

catena-poly[[aqua(nitrato-κ2O,O')copper(II)]-µ-pyrazine-2-carboxylato- κ3N1,O:N4] top
Crystal data top
[Cu(C5H3N2O2)(NO3)(H2O)]F(000) = 1064
Mr = 266.66Dx = 2.039 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3139 reflections
a = 21.027 (5) Åθ = 3.1–27.5°
b = 6.3196 (17) ŵ = 2.53 mm1
c = 13.382 (4) ÅT = 293 K
β = 102.354 (16)°Rod, blue
V = 1737.0 (8) Å30.34 × 0.09 × 0.07 mm
Z = 8
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer
1966 independent reflections
Radiation source: Rotating anode948 reflections with I > 2σ(I)'
Graphite monochromatorRint = 0.064
Oscillation scansθmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 2727
Tmin = 0.761, Tmax = 0.838k = 78
3139 measured reflectionsl = 1717
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)] = 0.047H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.111 w = 1/[σ2(Fo2) + (0.0481P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.81(Δ/σ)max < 0.001
1966 reflectionsΔρmax = 0.50 e Å3
143 parametersΔρmin = 0.84 e Å3
1 restraintExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0006 (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
Cu10.36641 (3)0.06802 (12)0.84868 (4)0.0342 (3)
N10.37253 (19)0.0570 (8)0.9999 (3)0.0301 (10)
N20.3701 (2)0.0195 (8)1.2015 (3)0.0324 (12)
O10.32784 (17)0.2133 (6)0.8544 (2)0.0358 (10)
O20.29681 (18)0.4410 (7)0.9615 (2)0.0407 (10)
C10.3228 (2)0.2773 (10)0.9428 (4)0.0351 (15)
C20.3496 (2)0.1241 (9)1.0290 (3)0.0296 (13)
C30.3486 (3)0.1624 (9)1.1298 (3)0.0335 (14)
H3A0.33260.29071.14800.040*
C40.3932 (3)0.1600 (10)1.1720 (4)0.0382 (15)
H4A0.40860.26271.22100.046*
C50.3952 (2)0.2003 (9)1.0705 (4)0.0349 (14)
H5A0.41230.32691.05250.042*
N110.4747 (3)0.2954 (13)0.8663 (4)0.0611 (18)
O110.4130 (2)0.3386 (6)0.8513 (3)0.0441 (10)
O120.5123 (3)0.4429 (11)0.8679 (4)0.116 (2)
O130.4915 (2)0.1084 (11)0.8770 (4)0.0784 (17)
O1W0.2729 (2)0.2365 (8)0.8204 (3)0.0548 (13)
H1WA0.2361 (15)0.256 (11)0.781 (4)0.080*
H1WB0.277 (3)0.341 (10)0.866 (4)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0400 (4)0.0442 (5)0.0182 (3)0.0016 (4)0.0055 (2)0.0001 (3)
N10.035 (3)0.032 (3)0.021 (2)0.000 (3)0.0020 (18)0.003 (2)
N20.035 (3)0.042 (4)0.022 (2)0.002 (2)0.0098 (19)0.001 (2)
O10.052 (2)0.037 (3)0.0172 (16)0.011 (2)0.0067 (15)0.0009 (16)
O20.053 (3)0.040 (3)0.0306 (19)0.013 (2)0.0104 (17)0.0044 (19)
C10.026 (3)0.051 (5)0.030 (3)0.005 (3)0.010 (2)0.000 (3)
C20.029 (3)0.032 (4)0.027 (3)0.003 (3)0.003 (2)0.001 (2)
C30.038 (3)0.040 (4)0.021 (2)0.001 (3)0.002 (2)0.000 (3)
C40.041 (4)0.044 (4)0.027 (3)0.005 (3)0.001 (2)0.003 (3)
C50.037 (3)0.036 (4)0.034 (3)0.006 (3)0.012 (2)0.000 (3)
N110.056 (4)0.089 (6)0.040 (3)0.033 (5)0.013 (3)0.012 (4)
O110.052 (3)0.038 (3)0.044 (2)0.008 (2)0.0127 (19)0.0035 (19)
O120.099 (5)0.135 (6)0.118 (5)0.085 (4)0.032 (4)0.032 (4)
O130.052 (3)0.101 (5)0.077 (3)0.016 (4)0.004 (2)0.001 (4)
O1W0.050 (3)0.066 (4)0.041 (2)0.016 (3)0.007 (2)0.016 (2)
Geometric parameters (Å, º) top
Cu1—O11.963 (4)O1—C11.276 (6)
Cu1—O111.968 (4)O2—C11.221 (6)
Cu1—N12.002 (4)C1—C21.519 (7)
Cu1—N2i2.011 (4)C2—C31.376 (6)
Cu1—O1W2.196 (4)C3—H3A0.9300
Cu1—O132.589 (5)C4—C51.392 (6)
Cu1—Cu1ii5.9490 (15)C4—H4A0.9300
Cu1—Cu1i6.7458 (19)C5—H5A0.9300
N1—C51.321 (6)N11—O121.219 (7)
N1—C21.331 (6)N11—O131.233 (7)
N2—C31.325 (6)N11—O111.298 (7)
N2—C41.326 (6)O1W—H1WA0.845 (10)
N2—Cu1iii2.011 (4)O1W—H1WB0.89 (6)
O1—Cu1—O11174.34 (16)C5—N1—Cu1129.4 (4)
O1—Cu1—N182.36 (16)C2—N1—Cu1112.1 (3)
O11—Cu1—N195.06 (17)C3—N2—C4117.3 (4)
O1—Cu1—N2i90.15 (16)C3—N2—Cu1iii121.7 (4)
O11—Cu1—N2i91.51 (16)C4—N2—Cu1iii121.0 (4)
N1—Cu1—N2i167.77 (19)C1—O1—Cu1116.1 (3)
O1—Cu1—O1W94.81 (18)O2—C1—O1126.1 (5)
O11—Cu1—O1W90.35 (18)O2—C1—C2119.6 (4)
N1—Cu1—O1W93.00 (16)O1—C1—C2114.3 (5)
N2i—Cu1—O1W97.26 (17)N1—C2—C3121.4 (5)
O1—Cu1—O13119.93 (19)N1—C2—C1115.1 (4)
O11—Cu1—O1354.89 (19)C3—C2—C1123.5 (5)
N1—Cu1—O1390.68 (16)N2—C3—C2121.0 (5)
N2i—Cu1—O1384.68 (17)N2—C3—H3A119.5
O1W—Cu1—O13145.2 (2)C2—C3—H3A119.5
O1—Cu1—Cu1ii101.00 (11)N2—C4—C5122.4 (5)
O11—Cu1—Cu1ii84.60 (13)N2—C4—H4A118.8
N1—Cu1—Cu1ii109.64 (12)C5—C4—H4A118.8
N2i—Cu1—Cu1ii81.20 (13)N1—C5—C4119.4 (5)
O1W—Cu1—Cu1ii17.22 (11)N1—C5—H5A120.3
O13—Cu1—Cu1ii136.60 (15)C4—C5—H5A120.3
O1—Cu1—Cu1i90.61 (9)O12—N11—O13124.2 (7)
O11—Cu1—Cu1i91.30 (10)O12—N11—O11117.7 (8)
N1—Cu1—Cu1i170.02 (14)O13—N11—O11118.1 (6)
N2i—Cu1—Cu1i2.62 (13)N11—O11—Cu1107.3 (4)
O1W—Cu1—Cu1i94.65 (11)N11—O13—Cu179.7 (4)
O13—Cu1—Cu1i86.69 (11)Cu1—O1W—H1WA148 (5)
Cu1ii—Cu1—Cu1i78.581 (19)Cu1—O1W—H1WB106 (4)
C5—N1—C2118.5 (4)H1WA—O1W—H1WB105 (6)
Symmetry codes: (i) x, y, z1/2; (ii) x+1/2, y+1/2, z+3/2; (iii) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O1ii0.85 (1)2.02 (3)2.817 (5)156 (6)
O1W—H1WB···O2iv0.89 (6)1.86 (6)2.751 (6)173 (7)
C5—H5A···O12v0.932.252.977 (8)135
Symmetry codes: (ii) x+1/2, y+1/2, z+3/2; (iv) x, y+1, z; (v) x+1, y+1, z+2.
 

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