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The title compound, [Cu(O2CCH=CHCH3)2(C5H5N)2(H2O)], crystallizes as a monomer, with the copper ion in a pentacoordinated square-pyramidal environment, bisected by a twofold axis passing through the metal atom and the apex. The mol­ecules organise in chains connected by hydrogen bonds running along the unique b axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100013937/qa0401sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100013937/qa0401Isup2.hkl
Contains datablock I

CCDC reference: 153935

Computing details top

Data collection: P3/P4-PC (Siemens, 1991); cell refinement: P3/P4-PC; data reduction: XDISK in SHELXTL/PC (Sheldrick, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: CIFTAB (Sheldrick, 1993) and PARST (Nardelli, 1983).

Aqua-bis(trans-2-butenoate)- bis(pyridine)copper(II) top
Crystal data top
[Cu(C4H5O2)2(C5H5N)2(H2O)]F(000) = 852
Mr = 409.92Dx = 1.398 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 15.922 (2) ÅCell parameters from 25 reflections
b = 5.7331 (8) Åθ = 7.5–12.5°
c = 21.341 (3) ŵ = 1.15 mm1
β = 91.097 (11)°T = 293 K
V = 1947.6 (5) Å3Plates, blue
Z = 40.36 × 0.16 × 0.08 mm
Data collection top
Siemens R3m
diffractometer
1476 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.026
Graphite monochromatorθmax = 25.0°, θmin = 1.9°
ω/2θ scansh = 018
Absorption correction: ψ scan
(XEMP in SHELXTL/PC; Sheldrick, 1994)
k = 06
Tmin = 0.50, Tmax = 0.73l = 2525
1866 measured reflections2 standard reflections every 98 reflections
1699 independent reflections intensity decay: <2%
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.04P)2 + 2P]
where P = (Fo2 + 2Fc2)/3
1699 reflections(Δ/σ)max = 0.002
123 parametersΔρmax = 0.29 e Å3
0 restraintsΔρmin = 0.28 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.00000.38067 (8)0.25000.02892 (16)
N10.10999 (12)0.4139 (4)0.20392 (9)0.0329 (5)
C20.16242 (17)0.5918 (5)0.21513 (13)0.0420 (6)
H2A0.14640.70780.24290.050*
C30.23942 (18)0.6096 (6)0.18688 (15)0.0503 (7)
H3A0.27440.73610.19530.060*
C40.26358 (19)0.4389 (6)0.14639 (15)0.0541 (9)
H4A0.31530.44690.12700.065*
C50.2103 (2)0.2561 (6)0.13483 (16)0.0564 (9)
H5A0.22580.13660.10790.068*
C60.13350 (18)0.2505 (5)0.16343 (14)0.0451 (7)
H6A0.09680.12850.15420.054*
O70.03881 (15)0.7474 (4)0.14482 (10)0.0583 (6)
O80.05988 (11)0.3752 (4)0.17009 (8)0.0407 (4)
C90.05941 (16)0.5459 (5)0.13186 (12)0.0370 (6)
C100.0859 (2)0.4903 (6)0.06611 (13)0.0489 (7)
H10A0.09880.61380.03940.059*
C110.0920 (2)0.2790 (6)0.04387 (14)0.0518 (8)
H11A0.08010.15680.07130.062*
C120.1166 (3)0.2168 (9)0.02215 (17)0.0879 (14)
H12A0.11590.05030.02690.132*
H12B0.07760.28570.05050.132*
H12C0.17210.27450.03130.132*
O1W0.00000.0050 (6)0.25000.0499 (8)
H1W0.011 (2)0.089 (6)0.2228 (14)0.052 (10)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0280 (2)0.0293 (3)0.0294 (2)0.0000.00047 (15)0.000
N10.0295 (11)0.0351 (12)0.0341 (11)0.0002 (9)0.0000 (8)0.0006 (9)
C20.0392 (14)0.0396 (16)0.0473 (15)0.0020 (13)0.0011 (12)0.0036 (13)
C30.0362 (14)0.0516 (18)0.0632 (19)0.0115 (15)0.0023 (13)0.0060 (17)
C40.0342 (15)0.066 (2)0.0623 (19)0.0035 (15)0.0128 (14)0.0119 (17)
C50.059 (2)0.053 (2)0.0578 (19)0.0032 (16)0.0235 (16)0.0103 (16)
C60.0454 (16)0.0422 (17)0.0480 (16)0.0051 (13)0.0084 (13)0.0092 (14)
O70.0891 (17)0.0386 (13)0.0470 (12)0.0084 (12)0.0068 (11)0.0065 (10)
O80.0386 (10)0.0495 (11)0.0338 (9)0.0076 (9)0.0041 (7)0.0067 (9)
C90.0343 (14)0.0415 (17)0.0352 (14)0.0084 (12)0.0024 (11)0.0020 (12)
C100.0568 (19)0.0529 (19)0.0367 (15)0.0057 (16)0.0045 (13)0.0069 (15)
C110.0584 (19)0.059 (2)0.0385 (16)0.0125 (16)0.0033 (13)0.0027 (15)
C120.102 (3)0.108 (4)0.053 (2)0.028 (3)0.005 (2)0.026 (2)
O1W0.082 (2)0.0271 (16)0.0405 (17)0.0000.0059 (16)0.000
Geometric parameters (Å, º) top
Cu—O8i1.9381 (17)C3—C41.365 (5)
Cu—O81.9381 (17)C4—C51.368 (5)
Cu—N12.034 (2)C5—C61.378 (4)
Cu—N1i2.034 (2)O7—C91.231 (4)
Cu—O1W2.211 (3)O8—C91.274 (3)
N1—C61.333 (3)C9—C101.492 (4)
N1—C21.337 (3)C10—C111.304 (5)
C2—C31.380 (4)C11—C121.498 (4)
O8i—Cu—O8178.13 (12)C2—N1—Cu121.69 (18)
O8i—Cu—N190.77 (8)N1—C2—C3122.3 (3)
O8—Cu—N189.41 (8)C4—C3—C2119.1 (3)
O8i—Cu—N1i89.41 (8)C3—C4—C5118.8 (3)
O8—Cu—N1i90.77 (8)C4—C5—C6119.4 (3)
N1—Cu—N1i169.26 (12)N1—C6—C5122.3 (3)
O8i—Cu—O1W89.07 (6)C9—O8—Cu122.82 (18)
O8—Cu—O1W89.07 (6)O7—C9—O8125.6 (3)
N1—Cu—O1W95.37 (6)O7—C9—C10118.8 (3)
N1i—Cu—O1W95.37 (6)O8—C9—C10115.7 (3)
C6—N1—C2118.0 (2)C11—C10—C9124.0 (3)
C6—N1—Cu120.19 (18)C10—C11—C12125.4 (3)
Symmetry code: (i) x, y, z+1/2.
 

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