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In the title polymer, [Cu(C
7H
3NO
4)(H
2O)
2]
n, the Cu
II ion is pentacoordinated and exhibits a distorted square-pyramidal environment formed by one N atom and two O atoms from pyridine-2,4-dicarboxylate ligands and two O atoms from coordinated water molecules. Each pyridine-2,4-dicarboxylate ligand bridges two Cu
II ions, to generate an infinite zigzag chain. Adjacent chains are linked by O—H
O hydrogen bonds, forming a three-dimensional network.
Supporting information
CCDC reference: 633602
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.037
- wR factor = 0.097
- Data-to-parameter ratio = 14.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.08
PLAT480_ALERT_4_C Long H...A H-Bond Reported H1WA .. O2 .. 2.65 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Siemens, 1998); software used to prepare material for publication: SHELXTL-Plus.
catena-Poly[[diaquacopper(II)]-µ-pyridine-2,4-dicarboxylato-
κ3N,
O2:
O4]
top
Crystal data top
[Cu(C7H3NO4)(H2O)2] | F(000) = 532 |
Mr = 264.68 | Dx = 2.071 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3750 reflections |
a = 7.1529 (10) Å | θ = 2.8–28.0° |
b = 13.5737 (18) Å | µ = 2.58 mm−1 |
c = 9.1813 (13) Å | T = 293 K |
β = 107.797 (2)° | Block, blue |
V = 848.8 (2) Å3 | 0.27 × 0.22 × 0.19 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 1957 independent reflections |
Radiation source: 18 kW rotation anode | 1620 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 10.0 pixels mm-1 | θmax = 28.0°, θmin = 2.8° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −11→17 |
Tmin = 0.522, Tmax = 0.620 | l = −12→10 |
5016 measured reflections | |
Refinement top
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)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0555P)2 + 0.1458P] where P = (Fo2 + 2Fc2)/3 |
1957 reflections | (Δ/σ)max = 0.004 |
136 parameters | Δρmax = 0.81 e Å−3 |
4 restraints | Δρmin = −0.41 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu1 | 1.14571 (5) | 1.06514 (2) | 0.84633 (4) | 0.02353 (14) | |
O1 | 1.2706 (3) | 0.93690 (13) | 0.8961 (2) | 0.0290 (5) | |
O2 | 1.2051 (3) | 0.77665 (15) | 0.8914 (3) | 0.0349 (5) | |
O3 | 0.4989 (3) | 0.68547 (14) | 0.6587 (2) | 0.0305 (5) | |
O4 | 0.2726 (3) | 0.80201 (16) | 0.5640 (2) | 0.0355 (5) | |
N1 | 0.9025 (3) | 0.98495 (16) | 0.7869 (2) | 0.0231 (5) | |
C1 | 0.9418 (4) | 0.8880 (2) | 0.7963 (3) | 0.0220 (5) | |
C2 | 0.5638 (4) | 0.9484 (2) | 0.6771 (3) | 0.0278 (6) | |
H2 | 0.4353 | 0.9709 | 0.6381 | 0.033* | |
C3 | 1.1543 (4) | 0.8613 (2) | 0.8661 (3) | 0.0250 (6) | |
C4 | 0.6040 (4) | 0.8486 (2) | 0.6842 (3) | 0.0235 (6) | |
C5 | 0.4420 (4) | 0.7733 (2) | 0.6296 (3) | 0.0244 (6) | |
C6 | 0.7973 (4) | 0.81844 (19) | 0.7451 (3) | 0.0250 (6) | |
H6 | 0.8289 | 0.7518 | 0.7511 | 0.030* | |
C7 | 0.7163 (4) | 1.0139 (2) | 0.7284 (3) | 0.0278 (6) | |
H7 | 0.6886 | 1.0810 | 0.7222 | 0.033* | |
O1W | 1.3958 (3) | 1.13083 (15) | 0.9108 (3) | 0.0373 (5) | |
H1WA | 1.4941 | 1.1063 | 0.9795 | 0.056* | |
H1WB | 1.3571 | 1.1861 | 0.9314 | 0.056* | |
O2W | 1.1204 (3) | 1.08865 (16) | 0.5880 (2) | 0.0387 (5) | |
H2WA | 1.1768 | 1.1425 | 0.5899 | 0.058* | |
H2WB | 1.0004 | 1.0944 | 0.5459 | 0.058* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0153 (2) | 0.0191 (2) | 0.0320 (2) | 0.00064 (12) | 0.00096 (14) | −0.00046 (13) |
O1 | 0.0168 (10) | 0.0209 (10) | 0.0424 (12) | 0.0006 (7) | −0.0012 (8) | 0.0010 (8) |
O2 | 0.0279 (11) | 0.0218 (11) | 0.0498 (13) | 0.0042 (8) | 0.0041 (9) | 0.0018 (9) |
O3 | 0.0186 (10) | 0.0215 (10) | 0.0465 (12) | −0.0026 (8) | 0.0026 (9) | 0.0031 (9) |
O4 | 0.0224 (11) | 0.0263 (11) | 0.0480 (13) | −0.0015 (8) | −0.0037 (9) | 0.0045 (9) |
N1 | 0.0170 (11) | 0.0201 (11) | 0.0292 (12) | 0.0003 (9) | 0.0025 (9) | −0.0011 (9) |
C1 | 0.0179 (13) | 0.0211 (13) | 0.0248 (13) | −0.0002 (10) | 0.0030 (10) | −0.0002 (10) |
C2 | 0.0192 (14) | 0.0239 (14) | 0.0377 (15) | −0.0002 (10) | 0.0049 (12) | 0.0002 (11) |
C3 | 0.0202 (14) | 0.0266 (15) | 0.0254 (13) | −0.0002 (11) | 0.0027 (11) | −0.0008 (11) |
C4 | 0.0220 (13) | 0.0227 (14) | 0.0238 (13) | −0.0023 (11) | 0.0038 (10) | 0.0010 (10) |
C5 | 0.0222 (14) | 0.0226 (13) | 0.0265 (13) | −0.0038 (11) | 0.0047 (10) | 0.0000 (11) |
C6 | 0.0213 (13) | 0.0178 (13) | 0.0326 (14) | −0.0007 (10) | 0.0032 (11) | 0.0005 (11) |
C7 | 0.0212 (14) | 0.0193 (14) | 0.0396 (16) | 0.0022 (11) | 0.0042 (11) | 0.0002 (12) |
O1W | 0.0174 (10) | 0.0250 (11) | 0.0581 (14) | 0.0014 (8) | −0.0055 (9) | 0.0004 (10) |
O2W | 0.0411 (14) | 0.0351 (12) | 0.0386 (12) | −0.0091 (10) | 0.0102 (10) | 0.0008 (10) |
Geometric parameters (Å, º) top
Cu1—O1W | 1.923 (2) | C1—C3 | 1.502 (4) |
Cu1—O3i | 1.9262 (19) | C2—C7 | 1.374 (4) |
Cu1—O1 | 1.9461 (19) | C2—C4 | 1.382 (4) |
Cu1—N1 | 1.982 (2) | C2—H2 | 0.9300 |
Cu1—O2W | 2.345 (2) | C4—C6 | 1.386 (4) |
O1—C3 | 1.296 (3) | C4—C5 | 1.511 (4) |
O2—C3 | 1.206 (4) | C6—H6 | 0.9300 |
O3—C5 | 1.262 (3) | C7—H7 | 0.9300 |
O3—Cu1ii | 1.9262 (19) | O1W—H1WA | 0.8561 |
O4—C5 | 1.239 (3) | O1W—H1WB | 0.8406 |
N1—C7 | 1.334 (3) | O2W—H2WA | 0.8320 |
N1—C1 | 1.343 (4) | O2W—H2WB | 0.8307 |
C1—C6 | 1.372 (4) | | |
| | | |
O1W—Cu1—O3i | 93.23 (8) | O2—C3—O1 | 125.2 (3) |
O1W—Cu1—O1 | 91.46 (8) | O2—C3—C1 | 121.2 (3) |
O3i—Cu1—O1 | 165.62 (9) | O1—C3—C1 | 113.6 (2) |
O1W—Cu1—N1 | 174.24 (9) | C2—C4—C6 | 118.4 (3) |
O3i—Cu1—N1 | 92.26 (9) | C2—C4—C5 | 121.3 (3) |
O1—Cu1—N1 | 82.79 (9) | C6—C4—C5 | 120.2 (2) |
O1W—Cu1—O2W | 91.44 (9) | O4—C5—O3 | 127.2 (3) |
O3i—Cu1—O2W | 89.16 (8) | O4—C5—C4 | 119.0 (2) |
O1—Cu1—O2W | 104.31 (9) | O3—C5—C4 | 113.8 (2) |
N1—Cu1—O2W | 90.37 (8) | C1—C6—C4 | 119.3 (3) |
C3—O1—Cu1 | 116.07 (18) | C1—C6—H6 | 120.4 |
C5—O3—Cu1ii | 131.30 (19) | C4—C6—H6 | 120.4 |
C7—N1—C1 | 118.6 (2) | N1—C7—C2 | 122.5 (3) |
C7—N1—Cu1 | 129.28 (19) | N1—C7—H7 | 118.7 |
C1—N1—Cu1 | 111.81 (17) | C2—C7—H7 | 118.7 |
N1—C1—C6 | 122.1 (2) | Cu1—O1W—H1WA | 121.6 |
N1—C1—C3 | 115.4 (2) | Cu1—O1W—H1WB | 98.3 |
C6—C1—C3 | 122.6 (2) | H1WA—O1W—H1WB | 115.8 |
C7—C2—C4 | 119.1 (3) | Cu1—O2W—H2WA | 102.2 |
C7—C2—H2 | 120.5 | Cu1—O2W—H2WB | 103.4 |
C4—C2—H2 | 120.5 | H2WA—O2W—H2WB | 110.7 |
| | | |
O1W—Cu1—O1—C3 | −177.8 (2) | N1—C1—C3—O1 | −5.1 (3) |
O3i—Cu1—O1—C3 | 73.2 (4) | C6—C1—C3—O1 | 174.7 (2) |
N1—Cu1—O1—C3 | 2.64 (19) | C7—C2—C4—C6 | 0.9 (4) |
O2W—Cu1—O1—C3 | −85.9 (2) | C7—C2—C4—C5 | 179.9 (3) |
O3i—Cu1—N1—C7 | 14.9 (2) | Cu1ii—O3—C5—O4 | −13.6 (4) |
O1—Cu1—N1—C7 | −178.6 (3) | Cu1ii—O3—C5—C4 | 165.94 (17) |
O2W—Cu1—N1—C7 | −74.3 (2) | C2—C4—C5—O4 | 6.9 (4) |
O3i—Cu1—N1—C1 | −171.80 (17) | C6—C4—C5—O4 | −174.1 (2) |
O1—Cu1—N1—C1 | −5.36 (17) | C2—C4—C5—O3 | −172.6 (2) |
O2W—Cu1—N1—C1 | 99.02 (17) | C6—C4—C5—O3 | 6.4 (4) |
C7—N1—C1—C6 | 1.3 (4) | N1—C1—C6—C4 | −1.2 (4) |
Cu1—N1—C1—C6 | −172.8 (2) | C3—C1—C6—C4 | 179.0 (2) |
C7—N1—C1—C3 | −178.9 (2) | C2—C4—C6—C1 | 0.1 (4) |
Cu1—N1—C1—C3 | 7.0 (3) | C5—C4—C6—C1 | −178.9 (2) |
Cu1—O1—C3—O2 | −178.7 (2) | C1—N1—C7—C2 | −0.3 (4) |
Cu1—O1—C3—C1 | 0.4 (3) | Cu1—N1—C7—C2 | 172.6 (2) |
N1—C1—C3—O2 | 174.1 (2) | C4—C2—C7—N1 | −0.8 (5) |
C6—C1—C3—O2 | −6.1 (4) | | |
Symmetry codes: (i) −x+3/2, y+1/2, −z+3/2; (ii) −x+3/2, y−1/2, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WA···O1iii | 0.86 | 1.82 | 2.664 (3) | 169 |
O1W—H1WA···O2iii | 0.86 | 2.65 | 3.139 (3) | 118 |
O1W—H1WB···O4i | 0.84 | 1.83 | 2.659 (3) | 167 |
O2W—H2WA···O2iv | 0.83 | 1.99 | 2.822 (3) | 174 |
O2W—H2WB···O4v | 0.83 | 2.37 | 3.107 (3) | 149 |
Symmetry codes: (i) −x+3/2, y+1/2, −z+3/2; (iii) −x+3, −y+2, −z+2; (iv) −x+5/2, y+1/2, −z+3/2; (v) −x+1, −y+2, −z+1. |
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