Poly[di­aqua­bis(3-pyridyl­propionato)copper(II)]

The title compound, [Cu(C₈H₈NO₂)₂(H₂O)₂]_n, is a novel material consisting of a Cu^II atom bonded to two O and two N atoms from four distinct 3-pyridyl­propionate anions. The Cu^II atom lies on an inversion center. The connectivity gives rise to two-dimensional sheets in the (101) plane.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• R factor = 0.032
• wR factor = 0.072
• Data-to-parameter ratio = 13.0

checkCIF/PLATON results

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Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          8

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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

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Computing details

Data collection: CrystalClear (Rigaku/MSC, 2003); cell refinement: HKL (Otwinowski & Minor, 1997); data reduction: HKL; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalMaker (CrystalMaker, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I)

Crystal data

[Cu(C8H8NO2)2(H2O)2]	F(000) = 414
Mr = 399.88	Dx = 1.633 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71069 Å
a = 9.4199 (5) Å	Cell parameters from 17349 reflections
b = 8.6557 (5) Å	θ = 1.5–28.3°
c = 10.1261 (7) Å	µ = 1.38 mm^−1
β = 99.872 (4)°	T = 293 K
V = 813.41 (9) Å^3	Prism, light blue
Z = 2	0.14 × 0.11 × 0.06 mm

Data collection

Rigaku R-AXIS RAPID diffractometer	2020 independent reflections
Radiation source: fine-focus sealed tube	1654 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.048
Detector resolution: 10.00 pixels mm^-1	θmax = 28.3°, θmin = 2.7°
ω scans	h = −12→12
Absorption correction: numerical CrystalClear (Rigaku/MSC, 2003)	k = −11→11
Tmin = 0.855, Tmax = 0.922	l = −13→13
13951 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.072	All H-atom parameters refined
S = 1.06	w = 1/[σ^2(Fo^2) + (0.022P)^2 + 0.74P] where P = (Fo^2 + 2Fc^2)/3
2020 reflections	(Δ/σ)max < 0.001
155 parameters	Δρmax = 0.27 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

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	1.0000	0.0000	0.5000	0.02558 (10)
O1	0.95412 (15)	0.21538 (16)	0.54973 (14)	0.0305 (3)
O2	0.78469 (17)	0.27134 (19)	0.37361 (16)	0.0392 (4)
O3	1.1056 (2)	−0.0229 (2)	0.74057 (18)	0.0419 (4)
N1	0.68873 (18)	0.4264 (2)	0.95299 (16)	0.0269 (4)
C1	0.8565 (2)	0.3002 (2)	0.4861 (2)	0.0274 (4)
C2	0.8247 (3)	0.4528 (3)	0.5501 (2)	0.0355 (5)
C3	0.9140 (2)	0.4975 (3)	0.6846 (2)	0.0355 (5)
C4	0.8647 (2)	0.4302 (2)	0.8067 (2)	0.0283 (4)
C5	0.7347 (2)	0.4762 (2)	0.8419 (2)	0.0286 (4)
C6	0.7727 (2)	0.3287 (3)	1.0339 (2)	0.0316 (5)
C7	0.9031 (2)	0.2776 (3)	1.0061 (2)	0.0381 (5)
C8	0.9489 (2)	0.3283 (3)	0.8912 (2)	0.0367 (5)
H1	1.159 (3)	−0.106 (4)	0.712 (3)	0.072 (10)*
H2	1.163 (4)	0.044 (4)	0.775 (3)	0.073 (11)*
H3	0.839 (3)	0.534 (3)	0.483 (3)	0.043 (7)*
H4	0.724 (3)	0.452 (3)	0.553 (3)	0.048 (8)*
H5	0.910 (3)	0.610 (3)	0.693 (3)	0.047 (7)*
H6	1.014 (3)	0.464 (3)	0.686 (3)	0.043 (7)*
H7	0.670 (3)	0.541 (3)	0.786 (2)	0.038 (7)*
H8	0.740 (3)	0.295 (3)	1.113 (2)	0.034 (6)*
H9	0.960 (3)	0.210 (3)	1.064 (3)	0.049 (8)*
H10	1.039 (3)	0.294 (3)	0.870 (3)	0.050 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.02614 (17)	0.02386 (17)	0.02883 (18)	0.00056 (15)	0.01064 (12)	0.00250 (15)
O1	0.0314 (7)	0.0256 (7)	0.0343 (8)	0.0045 (6)	0.0056 (6)	0.0012 (6)
O2	0.0397 (9)	0.0391 (9)	0.0367 (9)	0.0025 (7)	0.0009 (7)	−0.0018 (7)
O3	0.0426 (9)	0.0424 (10)	0.0383 (9)	0.0005 (8)	−0.0002 (7)	0.0004 (8)
N1	0.0301 (9)	0.0268 (8)	0.0251 (8)	0.0018 (7)	0.0081 (7)	−0.0009 (7)
C1	0.0251 (9)	0.0291 (10)	0.0303 (10)	−0.0007 (8)	0.0115 (8)	0.0046 (8)
C2	0.0404 (13)	0.0347 (11)	0.0334 (11)	0.0100 (10)	0.0124 (10)	0.0014 (9)
C3	0.0393 (11)	0.0358 (11)	0.0357 (11)	−0.0051 (12)	0.0183 (9)	−0.0057 (10)
C4	0.0283 (10)	0.0283 (10)	0.0299 (10)	−0.0043 (8)	0.0095 (8)	−0.0051 (8)
C5	0.0298 (10)	0.0297 (11)	0.0277 (9)	0.0028 (8)	0.0086 (8)	0.0001 (8)
C6	0.0354 (11)	0.0311 (11)	0.0293 (10)	0.0006 (9)	0.0079 (9)	0.0028 (8)
C7	0.0335 (11)	0.0368 (12)	0.0419 (13)	0.0073 (10)	0.0005 (10)	0.0093 (10)
C8	0.0292 (11)	0.0378 (12)	0.0441 (13)	0.0038 (10)	0.0090 (10)	−0.0024 (10)

Geometric parameters (Å, º)

Cu1—O1^i	1.9976 (14)	C2—H3	1.01 (3)
Cu1—O1	1.9976 (14)	C2—H4	0.95 (3)
Cu1—N1^ii	2.0207 (17)	C3—C4	1.510 (3)
Cu1—N1^iii	2.0207 (17)	C3—H5	0.98 (3)
Cu1—O3	2.4763 (17)	C3—H6	0.98 (3)
O1—C1	1.264 (2)	C4—C8	1.381 (3)
O2—C1	1.246 (3)	C4—C5	1.391 (3)
O3—H1	0.95 (3)	C5—H7	0.94 (3)
O3—H2	0.83 (4)	C6—C7	1.380 (3)
N1—C6	1.337 (3)	C6—H8	0.95 (2)
N1—C5	1.344 (3)	C7—C8	1.379 (3)
N1—Cu1^iv	2.0207 (17)	C7—H9	0.93 (3)
C1—C2	1.523 (3)	C8—H10	0.95 (3)
C2—C3	1.523 (3)
O1^i—Cu1—O1	180.000 (1)	C1—C2—H4	106.1 (17)
O1^i—Cu1—N1^ii	89.88 (6)	H3—C2—H4	106 (2)
O1—Cu1—N1^ii	90.12 (6)	C4—C3—C2	115.74 (19)
O1^i—Cu1—N1^iii	90.12 (6)	C4—C3—H5	106.8 (16)
O1—Cu1—N1^iii	89.88 (6)	C2—C3—H5	107.8 (16)
N1^ii—Cu1—N1^iii	180.0	C4—C3—H6	107.8 (15)
O1^i—Cu1—O3	96.06 (6)	C2—C3—H6	108.5 (15)
O1—Cu1—O3	83.94 (6)	H5—C3—H6	110 (2)
N1^ii—Cu1—O3	92.05 (6)	C8—C4—C5	117.48 (19)
N1^iii—Cu1—O3	87.95 (6)	C8—C4—C3	122.0 (2)
C1—O1—Cu1	125.70 (14)	C5—C4—C3	120.5 (2)
Cu1—O3—H1	84 (2)	N1—C5—C4	123.14 (19)
Cu1—O3—H2	119 (2)	N1—C5—H7	115.2 (15)
H1—O3—H2	109 (3)	C4—C5—H7	121.6 (15)
C6—N1—C5	118.29 (18)	N1—C6—C7	122.1 (2)
C6—N1—Cu1^iv	120.45 (14)	N1—C6—H8	118.0 (15)
C5—N1—Cu1^iv	121.25 (14)	C7—C6—H8	119.9 (14)
O2—C1—O1	125.7 (2)	C8—C7—C6	119.2 (2)
O2—C1—C2	116.58 (19)	C8—C7—H9	120.2 (17)
O1—C1—C2	117.74 (19)	C6—C7—H9	120.6 (17)
C3—C2—C1	118.8 (2)	C7—C8—C4	119.8 (2)
C3—C2—H3	108.0 (15)	C7—C8—H10	120.5 (17)
C1—C2—H3	105.1 (15)	C4—C8—H10	119.7 (17)
C3—C2—H4	111.9 (16)

Symmetry codes: (i) −x+2, −y, −z+1; (ii) x+1/2, −y+1/2, z−1/2; (iii) −x+3/2, y−1/2, −z+3/2; (iv) −x+3/2, y+1/2, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H1···O2^i	0.95 (3)	1.80 (3)	2.727 (2)	164 (3)
O3—H2···O2^v	0.83 (4)	2.11 (4)	2.936 (2)	172 (3)

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