Aqua­bis­(crotonato)­bis­(pyridine)­copper(II)

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.

Computing details

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)

Crystal data

[Cu(C4H5O2)2(C5H5N)2(H2O)]	F(000) = 852
Mr = 409.92	Dx = 1.398 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 15.922 (2) Å	Cell parameters from 25 reflections
b = 5.7331 (8) Å	θ = 7.5–12.5°
c = 21.341 (3) Å	µ = 1.15 mm^−1
β = 91.097 (11)°	T = 293 K
V = 1947.6 (5) Å^3	Plates, blue
Z = 4	0.36 × 0.16 × 0.08 mm

Data collection

Siemens R3m diffractometer	1476 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.026
Graphite monochromator	θmax = 25.0°, θmin = 1.9°
ω/2θ scans	h = 0→18
Absorption correction: ψ scan (XEMP in SHELXTL/PC; Sheldrick, 1994)	k = 0→6
Tmin = 0.50, Tmax = 0.73	l = −25→25
1866 measured reflections	2 standard reflections every 98 reflections
1699 independent reflections	intensity decay: <2%

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.082	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.04P)^2 + 2P] where P = (Fo^2 + 2Fc^2)/3
1699 reflections	(Δ/σ)max = 0.002
123 parameters	Δρmax = 0.29 e Å^−3
0 restraints	Δρmin = −0.28 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu	0.0000	0.38067 (8)	0.2500	0.02892 (16)
N1	0.10999 (12)	0.4139 (4)	0.20392 (9)	0.0329 (5)
C2	0.16242 (17)	0.5918 (5)	0.21513 (13)	0.0420 (6)
H2A	0.1464	0.7078	0.2429	0.050*
C3	0.23942 (18)	0.6096 (6)	0.18688 (15)	0.0503 (7)
H3A	0.2744	0.7361	0.1953	0.060*
C4	0.26358 (19)	0.4389 (6)	0.14639 (15)	0.0541 (9)
H4A	0.3153	0.4469	0.1270	0.065*
C5	0.2103 (2)	0.2561 (6)	0.13483 (16)	0.0564 (9)
H5A	0.2258	0.1366	0.1079	0.068*
C6	0.13350 (18)	0.2505 (5)	0.16343 (14)	0.0451 (7)
H6A	0.0968	0.1285	0.1542	0.054*
O7	−0.03881 (15)	0.7474 (4)	0.14482 (10)	0.0583 (6)
O8	−0.05988 (11)	0.3752 (4)	0.17009 (8)	0.0407 (4)
C9	−0.05941 (16)	0.5459 (5)	0.13186 (12)	0.0370 (6)
C10	−0.0859 (2)	0.4903 (6)	0.06611 (13)	0.0489 (7)
H10A	−0.0988	0.6138	0.0394	0.059*
C11	−0.0920 (2)	0.2790 (6)	0.04387 (14)	0.0518 (8)
H11A	−0.0801	0.1568	0.0713	0.062*
C12	−0.1166 (3)	0.2168 (9)	−0.02215 (17)	0.0879 (14)
H12A	−0.1159	0.0503	−0.0269	0.132*
H12B	−0.0776	0.2857	−0.0505	0.132*
H12C	−0.1721	0.2745	−0.0313	0.132*
O1W	0.0000	−0.0050 (6)	0.2500	0.0499 (8)
H1W	−0.011 (2)	−0.089 (6)	0.2228 (14)	0.052 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu	0.0280 (2)	0.0293 (3)	0.0294 (2)	0.000	0.00047 (15)	0.000
N1	0.0295 (11)	0.0351 (12)	0.0341 (11)	−0.0002 (9)	0.0000 (8)	0.0006 (9)
C2	0.0392 (14)	0.0396 (16)	0.0473 (15)	−0.0020 (13)	0.0011 (12)	−0.0036 (13)
C3	0.0362 (14)	0.0516 (18)	0.0632 (19)	−0.0115 (15)	−0.0023 (13)	0.0060 (17)
C4	0.0342 (15)	0.066 (2)	0.0623 (19)	0.0035 (15)	0.0128 (14)	0.0119 (17)
C5	0.059 (2)	0.053 (2)	0.0578 (19)	0.0032 (16)	0.0235 (16)	−0.0103 (16)
C6	0.0454 (16)	0.0422 (17)	0.0480 (16)	−0.0051 (13)	0.0084 (13)	−0.0092 (14)
O7	0.0891 (17)	0.0386 (13)	0.0470 (12)	0.0084 (12)	−0.0068 (11)	−0.0065 (10)
O8	0.0386 (10)	0.0495 (11)	0.0338 (9)	−0.0076 (9)	−0.0041 (7)	0.0067 (9)
C9	0.0343 (14)	0.0415 (17)	0.0352 (14)	0.0084 (12)	0.0024 (11)	−0.0020 (12)
C10	0.0568 (19)	0.0529 (19)	0.0367 (15)	0.0057 (16)	−0.0045 (13)	0.0069 (15)
C11	0.0584 (19)	0.059 (2)	0.0385 (16)	−0.0125 (16)	0.0033 (13)	−0.0027 (15)
C12	0.102 (3)	0.108 (4)	0.053 (2)	−0.028 (3)	−0.005 (2)	−0.026 (2)
O1W	0.082 (2)	0.0271 (16)	0.0405 (17)	0.000	−0.0059 (16)	0.000

Geometric parameters (Å, º)

Cu—O8^i	1.9381 (17)	C3—C4	1.365 (5)
Cu—O8	1.9381 (17)	C4—C5	1.368 (5)
Cu—N1	2.034 (2)	C5—C6	1.378 (4)
Cu—N1^i	2.034 (2)	O7—C9	1.231 (4)
Cu—O1W	2.211 (3)	O8—C9	1.274 (3)
N1—C6	1.333 (3)	C9—C10	1.492 (4)
N1—C2	1.337 (3)	C10—C11	1.304 (5)
C2—C3	1.380 (4)	C11—C12	1.498 (4)
O8^i—Cu—O8	178.13 (12)	C2—N1—Cu	121.69 (18)
O8^i—Cu—N1	90.77 (8)	N1—C2—C3	122.3 (3)
O8—Cu—N1	89.41 (8)	C4—C3—C2	119.1 (3)
O8^i—Cu—N1^i	89.41 (8)	C3—C4—C5	118.8 (3)
O8—Cu—N1^i	90.77 (8)	C4—C5—C6	119.4 (3)
N1—Cu—N1^i	169.26 (12)	N1—C6—C5	122.3 (3)
O8^i—Cu—O1W	89.07 (6)	C9—O8—Cu	122.82 (18)
O8—Cu—O1W	89.07 (6)	O7—C9—O8	125.6 (3)
N1—Cu—O1W	95.37 (6)	O7—C9—C10	118.8 (3)
N1^i—Cu—O1W	95.37 (6)	O8—C9—C10	115.7 (3)
C6—N1—C2	118.0 (2)	C11—C10—C9	124.0 (3)
C6—N1—Cu	120.19 (18)	C10—C11—C12	125.4 (3)

Symmetry code: (i) −x, y, −z+1/2.