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

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680302484X/na6261sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680302484X/na6261Isup2.hkl
Contains datablock I

CCDC reference: 227749

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

No syntax errors found



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

Computing details top

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) top
Crystal data top
[Cu(C8H8NO2)2(H2O)2]F(000) = 414
Mr = 399.88Dx = 1.633 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71069 Å
a = 9.4199 (5) ÅCell parameters from 17349 reflections
b = 8.6557 (5) Åθ = 1.5–28.3°
c = 10.1261 (7) ŵ = 1.38 mm1
β = 99.872 (4)°T = 293 K
V = 813.41 (9) Å3Prism, light blue
Z = 20.14 × 0.11 × 0.06 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2020 independent reflections
Radiation source: fine-focus sealed tube1654 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
Detector resolution: 10.00 pixels mm-1θmax = 28.3°, θmin = 2.7°
ω scansh = 1212
Absorption correction: numerical
CrystalClear (Rigaku/MSC, 2003)
k = 1111
Tmin = 0.855, Tmax = 0.922l = 1313
13951 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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072All H-atom parameters refined
S = 1.06 w = 1/[σ2(Fo2) + (0.022P)2 + 0.74P]
where P = (Fo2 + 2Fc2)/3
2020 reflections(Δ/σ)max < 0.001
155 parametersΔρmax = 0.27 e Å3
0 restraintsΔρmin = 0.31 e Å3
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
Cu11.00000.00000.50000.02558 (10)
O10.95412 (15)0.21538 (16)0.54973 (14)0.0305 (3)
O20.78469 (17)0.27134 (19)0.37361 (16)0.0392 (4)
O31.1056 (2)0.0229 (2)0.74057 (18)0.0419 (4)
N10.68873 (18)0.4264 (2)0.95299 (16)0.0269 (4)
C10.8565 (2)0.3002 (2)0.4861 (2)0.0274 (4)
C20.8247 (3)0.4528 (3)0.5501 (2)0.0355 (5)
C30.9140 (2)0.4975 (3)0.6846 (2)0.0355 (5)
C40.8647 (2)0.4302 (2)0.8067 (2)0.0283 (4)
C50.7347 (2)0.4762 (2)0.8419 (2)0.0286 (4)
C60.7727 (2)0.3287 (3)1.0339 (2)0.0316 (5)
C70.9031 (2)0.2776 (3)1.0061 (2)0.0381 (5)
C80.9489 (2)0.3283 (3)0.8912 (2)0.0367 (5)
H11.159 (3)0.106 (4)0.712 (3)0.072 (10)*
H21.163 (4)0.044 (4)0.775 (3)0.073 (11)*
H30.839 (3)0.534 (3)0.483 (3)0.043 (7)*
H40.724 (3)0.452 (3)0.553 (3)0.048 (8)*
H50.910 (3)0.610 (3)0.693 (3)0.047 (7)*
H61.014 (3)0.464 (3)0.686 (3)0.043 (7)*
H70.670 (3)0.541 (3)0.786 (2)0.038 (7)*
H80.740 (3)0.295 (3)1.113 (2)0.034 (6)*
H90.960 (3)0.210 (3)1.064 (3)0.049 (8)*
H101.039 (3)0.294 (3)0.870 (3)0.050 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02614 (17)0.02386 (17)0.02883 (18)0.00056 (15)0.01064 (12)0.00250 (15)
O10.0314 (7)0.0256 (7)0.0343 (8)0.0045 (6)0.0056 (6)0.0012 (6)
O20.0397 (9)0.0391 (9)0.0367 (9)0.0025 (7)0.0009 (7)0.0018 (7)
O30.0426 (9)0.0424 (10)0.0383 (9)0.0005 (8)0.0002 (7)0.0004 (8)
N10.0301 (9)0.0268 (8)0.0251 (8)0.0018 (7)0.0081 (7)0.0009 (7)
C10.0251 (9)0.0291 (10)0.0303 (10)0.0007 (8)0.0115 (8)0.0046 (8)
C20.0404 (13)0.0347 (11)0.0334 (11)0.0100 (10)0.0124 (10)0.0014 (9)
C30.0393 (11)0.0358 (11)0.0357 (11)0.0051 (12)0.0183 (9)0.0057 (10)
C40.0283 (10)0.0283 (10)0.0299 (10)0.0043 (8)0.0095 (8)0.0051 (8)
C50.0298 (10)0.0297 (11)0.0277 (9)0.0028 (8)0.0086 (8)0.0001 (8)
C60.0354 (11)0.0311 (11)0.0293 (10)0.0006 (9)0.0079 (9)0.0028 (8)
C70.0335 (11)0.0368 (12)0.0419 (13)0.0073 (10)0.0005 (10)0.0093 (10)
C80.0292 (11)0.0378 (12)0.0441 (13)0.0038 (10)0.0090 (10)0.0024 (10)
Geometric parameters (Å, º) top
Cu1—O1i1.9976 (14)C2—H31.01 (3)
Cu1—O11.9976 (14)C2—H40.95 (3)
Cu1—N1ii2.0207 (17)C3—C41.510 (3)
Cu1—N1iii2.0207 (17)C3—H50.98 (3)
Cu1—O32.4763 (17)C3—H60.98 (3)
O1—C11.264 (2)C4—C81.381 (3)
O2—C11.246 (3)C4—C51.391 (3)
O3—H10.95 (3)C5—H70.94 (3)
O3—H20.83 (4)C6—C71.380 (3)
N1—C61.337 (3)C6—H80.95 (2)
N1—C51.344 (3)C7—C81.379 (3)
N1—Cu1iv2.0207 (17)C7—H90.93 (3)
C1—C21.523 (3)C8—H100.95 (3)
C2—C31.523 (3)
O1i—Cu1—O1180.000 (1)C1—C2—H4106.1 (17)
O1i—Cu1—N1ii89.88 (6)H3—C2—H4106 (2)
O1—Cu1—N1ii90.12 (6)C4—C3—C2115.74 (19)
O1i—Cu1—N1iii90.12 (6)C4—C3—H5106.8 (16)
O1—Cu1—N1iii89.88 (6)C2—C3—H5107.8 (16)
N1ii—Cu1—N1iii180.0C4—C3—H6107.8 (15)
O1i—Cu1—O396.06 (6)C2—C3—H6108.5 (15)
O1—Cu1—O383.94 (6)H5—C3—H6110 (2)
N1ii—Cu1—O392.05 (6)C8—C4—C5117.48 (19)
N1iii—Cu1—O387.95 (6)C8—C4—C3122.0 (2)
C1—O1—Cu1125.70 (14)C5—C4—C3120.5 (2)
Cu1—O3—H184 (2)N1—C5—C4123.14 (19)
Cu1—O3—H2119 (2)N1—C5—H7115.2 (15)
H1—O3—H2109 (3)C4—C5—H7121.6 (15)
C6—N1—C5118.29 (18)N1—C6—C7122.1 (2)
C6—N1—Cu1iv120.45 (14)N1—C6—H8118.0 (15)
C5—N1—Cu1iv121.25 (14)C7—C6—H8119.9 (14)
O2—C1—O1125.7 (2)C8—C7—C6119.2 (2)
O2—C1—C2116.58 (19)C8—C7—H9120.2 (17)
O1—C1—C2117.74 (19)C6—C7—H9120.6 (17)
C3—C2—C1118.8 (2)C7—C8—C4119.8 (2)
C3—C2—H3108.0 (15)C7—C8—H10120.5 (17)
C1—C2—H3105.1 (15)C4—C8—H10119.7 (17)
C3—C2—H4111.9 (16)
Symmetry codes: (i) x+2, y, z+1; (ii) x+1/2, y+1/2, z1/2; (iii) x+3/2, y1/2, z+3/2; (iv) x+3/2, y+1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H1···O2i0.95 (3)1.80 (3)2.727 (2)164 (3)
O3—H2···O2v0.83 (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.
 

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