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In the title polymer, [Cu(C7H3NO4)(H2O)2]n, the CuII 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 CuII ions, to generate an infinite zigzag chain. Adjacent chains are linked by O—H...O hydrogen bonds, forming a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052743/bh2064sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052743/bh2064Isup2.hkl
Contains datablock I

CCDC reference: 633602

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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 = 264.68Dx = 2.071 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3750 reflections
a = 7.1529 (10) Åθ = 2.8–28.0°
b = 13.5737 (18) ŵ = 2.58 mm1
c = 9.1813 (13) ÅT = 293 K
β = 107.797 (2)°Block, blue
V = 848.8 (2) Å30.27 × 0.22 × 0.19 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1957 independent reflections
Radiation source: 18 kW rotation anode1620 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
Detector resolution: 10.0 pixels mm-1θmax = 28.0°, θmin = 2.8°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1117
Tmin = 0.522, Tmax = 0.620l = 1210
5016 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H-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 parametersΔρmax = 0.81 e Å3
4 restraintsΔρmin = 0.41 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu11.14571 (5)1.06514 (2)0.84633 (4)0.02353 (14)
O11.2706 (3)0.93690 (13)0.8961 (2)0.0290 (5)
O21.2051 (3)0.77665 (15)0.8914 (3)0.0349 (5)
O30.4989 (3)0.68547 (14)0.6587 (2)0.0305 (5)
O40.2726 (3)0.80201 (16)0.5640 (2)0.0355 (5)
N10.9025 (3)0.98495 (16)0.7869 (2)0.0231 (5)
C10.9418 (4)0.8880 (2)0.7963 (3)0.0220 (5)
C20.5638 (4)0.9484 (2)0.6771 (3)0.0278 (6)
H20.43530.97090.63810.033*
C31.1543 (4)0.8613 (2)0.8661 (3)0.0250 (6)
C40.6040 (4)0.8486 (2)0.6842 (3)0.0235 (6)
C50.4420 (4)0.7733 (2)0.6296 (3)0.0244 (6)
C60.7973 (4)0.81844 (19)0.7451 (3)0.0250 (6)
H60.82890.75180.75110.030*
C70.7163 (4)1.0139 (2)0.7284 (3)0.0278 (6)
H70.68861.08100.72220.033*
O1W1.3958 (3)1.13083 (15)0.9108 (3)0.0373 (5)
H1WA1.49411.10630.97950.056*
H1WB1.35711.18610.93140.056*
O2W1.1204 (3)1.08865 (16)0.5880 (2)0.0387 (5)
H2WA1.17681.14250.58990.058*
H2WB1.00041.09440.54590.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0153 (2)0.0191 (2)0.0320 (2)0.00064 (12)0.00096 (14)0.00046 (13)
O10.0168 (10)0.0209 (10)0.0424 (12)0.0006 (7)0.0012 (8)0.0010 (8)
O20.0279 (11)0.0218 (11)0.0498 (13)0.0042 (8)0.0041 (9)0.0018 (9)
O30.0186 (10)0.0215 (10)0.0465 (12)0.0026 (8)0.0026 (9)0.0031 (9)
O40.0224 (11)0.0263 (11)0.0480 (13)0.0015 (8)0.0037 (9)0.0045 (9)
N10.0170 (11)0.0201 (11)0.0292 (12)0.0003 (9)0.0025 (9)0.0011 (9)
C10.0179 (13)0.0211 (13)0.0248 (13)0.0002 (10)0.0030 (10)0.0002 (10)
C20.0192 (14)0.0239 (14)0.0377 (15)0.0002 (10)0.0049 (12)0.0002 (11)
C30.0202 (14)0.0266 (15)0.0254 (13)0.0002 (11)0.0027 (11)0.0008 (11)
C40.0220 (13)0.0227 (14)0.0238 (13)0.0023 (11)0.0038 (10)0.0010 (10)
C50.0222 (14)0.0226 (13)0.0265 (13)0.0038 (11)0.0047 (10)0.0000 (11)
C60.0213 (13)0.0178 (13)0.0326 (14)0.0007 (10)0.0032 (11)0.0005 (11)
C70.0212 (14)0.0193 (14)0.0396 (16)0.0022 (11)0.0042 (11)0.0002 (12)
O1W0.0174 (10)0.0250 (11)0.0581 (14)0.0014 (8)0.0055 (9)0.0004 (10)
O2W0.0411 (14)0.0351 (12)0.0386 (12)0.0091 (10)0.0102 (10)0.0008 (10)
Geometric parameters (Å, º) top
Cu1—O1W1.923 (2)C1—C31.502 (4)
Cu1—O3i1.9262 (19)C2—C71.374 (4)
Cu1—O11.9461 (19)C2—C41.382 (4)
Cu1—N11.982 (2)C2—H20.9300
Cu1—O2W2.345 (2)C4—C61.386 (4)
O1—C31.296 (3)C4—C51.511 (4)
O2—C31.206 (4)C6—H60.9300
O3—C51.262 (3)C7—H70.9300
O3—Cu1ii1.9262 (19)O1W—H1WA0.8561
O4—C51.239 (3)O1W—H1WB0.8406
N1—C71.334 (3)O2W—H2WA0.8320
N1—C11.343 (4)O2W—H2WB0.8307
C1—C61.372 (4)
O1W—Cu1—O3i93.23 (8)O2—C3—O1125.2 (3)
O1W—Cu1—O191.46 (8)O2—C3—C1121.2 (3)
O3i—Cu1—O1165.62 (9)O1—C3—C1113.6 (2)
O1W—Cu1—N1174.24 (9)C2—C4—C6118.4 (3)
O3i—Cu1—N192.26 (9)C2—C4—C5121.3 (3)
O1—Cu1—N182.79 (9)C6—C4—C5120.2 (2)
O1W—Cu1—O2W91.44 (9)O4—C5—O3127.2 (3)
O3i—Cu1—O2W89.16 (8)O4—C5—C4119.0 (2)
O1—Cu1—O2W104.31 (9)O3—C5—C4113.8 (2)
N1—Cu1—O2W90.37 (8)C1—C6—C4119.3 (3)
C3—O1—Cu1116.07 (18)C1—C6—H6120.4
C5—O3—Cu1ii131.30 (19)C4—C6—H6120.4
C7—N1—C1118.6 (2)N1—C7—C2122.5 (3)
C7—N1—Cu1129.28 (19)N1—C7—H7118.7
C1—N1—Cu1111.81 (17)C2—C7—H7118.7
N1—C1—C6122.1 (2)Cu1—O1W—H1WA121.6
N1—C1—C3115.4 (2)Cu1—O1W—H1WB98.3
C6—C1—C3122.6 (2)H1WA—O1W—H1WB115.8
C7—C2—C4119.1 (3)Cu1—O2W—H2WA102.2
C7—C2—H2120.5Cu1—O2W—H2WB103.4
C4—C2—H2120.5H2WA—O2W—H2WB110.7
O1W—Cu1—O1—C3177.8 (2)N1—C1—C3—O15.1 (3)
O3i—Cu1—O1—C373.2 (4)C6—C1—C3—O1174.7 (2)
N1—Cu1—O1—C32.64 (19)C7—C2—C4—C60.9 (4)
O2W—Cu1—O1—C385.9 (2)C7—C2—C4—C5179.9 (3)
O3i—Cu1—N1—C714.9 (2)Cu1ii—O3—C5—O413.6 (4)
O1—Cu1—N1—C7178.6 (3)Cu1ii—O3—C5—C4165.94 (17)
O2W—Cu1—N1—C774.3 (2)C2—C4—C5—O46.9 (4)
O3i—Cu1—N1—C1171.80 (17)C6—C4—C5—O4174.1 (2)
O1—Cu1—N1—C15.36 (17)C2—C4—C5—O3172.6 (2)
O2W—Cu1—N1—C199.02 (17)C6—C4—C5—O36.4 (4)
C7—N1—C1—C61.3 (4)N1—C1—C6—C41.2 (4)
Cu1—N1—C1—C6172.8 (2)C3—C1—C6—C4179.0 (2)
C7—N1—C1—C3178.9 (2)C2—C4—C6—C10.1 (4)
Cu1—N1—C1—C37.0 (3)C5—C4—C6—C1178.9 (2)
Cu1—O1—C3—O2178.7 (2)C1—N1—C7—C20.3 (4)
Cu1—O1—C3—C10.4 (3)Cu1—N1—C7—C2172.6 (2)
N1—C1—C3—O2174.1 (2)C4—C2—C7—N10.8 (5)
C6—C1—C3—O26.1 (4)
Symmetry codes: (i) x+3/2, y+1/2, z+3/2; (ii) x+3/2, y1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O1iii0.861.822.664 (3)169
O1W—H1WA···O2iii0.862.653.139 (3)118
O1W—H1WB···O4i0.841.832.659 (3)167
O2W—H2WA···O2iv0.831.992.822 (3)174
O2W—H2WB···O4v0.832.373.107 (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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