catena-Poly[[aqua-bromidocopper(II)]-μ(3)-(picolinato N-oxide)].

The title complex, [CuBr(C(6)H(4)NO(3))(H(2)O)](n), exhibits a layered structure which is stabilized by inter-molecular O-H⋯O and O-H⋯Br(-) hydrogen bonds, van der Waals forces and π-π inter-actions [centroid-centroid distance = 3.747(4) Å] between the parallel pyridine rings from two neighboring layers.

Related literature

For the isotypic chlorido complex, see: Yang et al. (2004 ▶). For the synthesis, see: Wu et al. (2007 ▶).

Experimental

Crystal data

[CuBr(C6H4NO3)(H2O)]

M = 299.57

Monoclinic,

a = 9.7116 (3) Å

b = 10.0302 (2) Å

c = 9.4984 (3) Å

β = 110.821 (2)°

V = 864.81 (4) Å3

Z = 4

Mo Kα radiation

μ = 7.12 mm−1

T = 173 K

0.52 × 0.35 × 0.22 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.095, T max = 0.241

2584 measured reflections

1515 independent reflections

1420 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.044

wR(F 2) = 0.127

S = 1.00

1515 reflections

118 parameters

H-atom parameters constrained

Δρmax = 1.09 e Å−3

Δρmin = −0.93 e Å−3

Data collection: SMART (Bruker, 1999 ▶); cell refinement: SAINT (Bruker, 1999 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811001814/hg2780sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811001814/hg2780Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[CuBr(C6H4NO3)(H2O)]	F(000) = 580
Mr = 299.57	Dx = 2.301 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1539 reflections
a = 9.7116 (3) Å	θ = 2.2–25.1°
b = 10.0302 (2) Å	µ = 7.12 mm−1
c = 9.4984 (3) Å	T = 173 K
β = 110.821 (2)°	Prism, brown
V = 864.81 (4) Å3	0.52 × 0.35 × 0.22 mm
Z = 4

Bruker SMART CCD area-detector diffractometer	1515 independent reflections
Radiation source: fine-focus sealed tube	1420 reflections with I > 2σ(I)
graphite	Rint = 0.027
Detector resolution: 0 pixels mm-1	θmax = 25.1°, θmin = 2.2°
φ and ω scans	h = −8→11
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −11→11
Tmin = 0.095, Tmax = 0.241	l = −10→11
2584 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.127	H-atom parameters constrained
S = 1.00	w = 1/[σ2(Fo2) + (0.081P)2 + 5.867P] where P = (Fo2 + 2Fc2)/3
1515 reflections	(Δ/σ)max = 0.012
118 parameters	Δρmax = 1.09 e Å−3
0 restraints	Δρmin = −0.93 e Å−3

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.

	x	y	z	Uiso*/Ueq
Cu1	0.49099 (7)	0.34456 (6)	0.41130 (7)	0.0175 (2)
N1	0.2180 (5)	0.4606 (4)	0.3842 (5)	0.0152 (9)
O1	0.3577 (4)	0.4929 (4)	0.4067 (4)	0.0184 (8)
O2	0.4245 (4)	0.2618 (4)	0.5602 (4)	0.0256 (9)
O3	0.2807 (5)	0.2489 (5)	0.6967 (5)	0.0294 (10)
C1	0.1845 (6)	0.3627 (6)	0.4668 (6)	0.0193 (12)
C2	0.0387 (7)	0.3350 (6)	0.4398 (7)	0.0238 (13)
H2A	0.0140	0.2691	0.4987	0.029*
C3	−0.0713 (6)	0.4001 (7)	0.3300 (7)	0.0315 (15)
H3A	−0.1715	0.3771	0.3092	0.038*
C4	−0.0343 (7)	0.5010 (7)	0.2490 (8)	0.0338 (15)
H4A	−0.1092	0.5496	0.1744	0.041*
C5	0.1116 (7)	0.5293 (6)	0.2782 (7)	0.0259 (13)
H5A	0.1377	0.5978	0.2232	0.031*
C6	0.3066 (6)	0.2862 (5)	0.5851 (6)	0.0180 (11)
Br1	0.67758 (6)	0.17677 (6)	0.45034 (7)	0.0260 (2)
O4	0.5513 (4)	0.4396 (4)	0.2586 (4)	0.0216 (8)
H4B2	0.5328	0.3904	0.1812	0.032*
H4B1	0.4763	0.4764	0.1945	0.032*

	U11	U22	U33	U12	U13	U23
Cu1	0.0175 (4)	0.0176 (4)	0.0202 (4)	0.0022 (2)	0.0101 (3)	0.0019 (2)
N1	0.013 (2)	0.015 (2)	0.018 (2)	0.0020 (16)	0.0062 (18)	0.0016 (17)
O1	0.0139 (19)	0.0198 (19)	0.023 (2)	−0.0029 (14)	0.0085 (16)	−0.0027 (15)
O2	0.023 (2)	0.030 (2)	0.028 (2)	0.0079 (18)	0.0140 (19)	0.0088 (18)
O3	0.031 (2)	0.037 (2)	0.027 (2)	0.0078 (19)	0.0185 (19)	0.0154 (19)
C1	0.023 (3)	0.018 (3)	0.018 (3)	−0.001 (2)	0.009 (2)	−0.002 (2)
C2	0.019 (3)	0.025 (3)	0.028 (3)	−0.003 (2)	0.009 (3)	−0.002 (2)
C3	0.015 (3)	0.042 (4)	0.034 (4)	−0.005 (3)	0.005 (3)	−0.004 (3)
C4	0.024 (3)	0.039 (4)	0.033 (3)	0.008 (3)	0.003 (3)	0.007 (3)
C5	0.023 (3)	0.028 (3)	0.024 (3)	0.004 (2)	0.005 (2)	0.007 (2)
C6	0.019 (3)	0.016 (3)	0.019 (3)	0.000 (2)	0.006 (2)	0.001 (2)
Br1	0.0240 (4)	0.0251 (4)	0.0299 (4)	0.0071 (2)	0.0110 (3)	0.0003 (2)
O4	0.021 (2)	0.025 (2)	0.018 (2)	−0.0014 (16)	0.0058 (16)	−0.0016 (16)

Cu1—O2	1.938 (4)	C1—C6	1.520 (8)
Cu1—O1	1.963 (4)	C2—C3	1.365 (9)
Cu1—O4	1.990 (4)	C2—H2A	0.9500
Cu1—Br1	2.4034 (8)	C3—C4	1.393 (10)
N1—O1	1.336 (6)	C3—H3A	0.9500
N1—C5	1.348 (7)	C4—C5	1.373 (9)
N1—C1	1.366 (7)	C4—H4A	0.9500
O2—C6	1.272 (7)	C5—H5A	0.9500
O3—C6	1.232 (7)	O4—H4B2	0.8500
C1—C2	1.375 (8)	O4—H4B1	0.8500
O2—Cu1—O1	87.31 (16)	C1—C2—H2A	119.3
O2—Cu1—O4	176.34 (17)	C2—C3—C4	119.0 (6)
O1—Cu1—O4	89.04 (16)	C2—C3—H3A	120.5
O2—Cu1—Br1	90.90 (12)	C4—C3—H3A	120.5
O1—Cu1—Br1	171.71 (12)	C5—C4—C3	119.3 (6)
O4—Cu1—Br1	92.68 (12)	C5—C4—H4A	120.4
O1—N1—C5	117.5 (4)	C3—C4—H4A	120.4
O1—N1—C1	121.2 (4)	N1—C5—C4	120.5 (6)
C5—N1—C1	121.4 (5)	N1—C5—H5A	119.8
N1—O1—Cu1	116.3 (3)	C4—C5—H5A	119.8
C6—O2—Cu1	127.5 (4)	O3—C6—O2	125.1 (5)
N1—C1—C2	118.5 (5)	O3—C6—C1	116.4 (5)
N1—C1—C6	120.3 (5)	O2—C6—C1	118.5 (5)
C2—C1—C6	121.1 (5)	Cu1—O4—H4B2	109.1
C3—C2—C1	121.3 (6)	Cu1—O4—H4B1	109.3
C3—C2—H2A	119.3	H4B2—O4—H4B1	76.6
C5—N1—O1—Cu1	−131.2 (4)	C1—C2—C3—C4	−3.0 (10)
C1—N1—O1—Cu1	49.5 (5)	C2—C3—C4—C5	2.1 (10)
O2—Cu1—O1—N1	−52.2 (3)	O1—N1—C5—C4	179.8 (5)
O4—Cu1—O1—N1	128.0 (3)	C1—N1—C5—C4	−0.9 (9)
O1—Cu1—O2—C6	20.4 (5)	C3—C4—C5—N1	−0.1 (10)
Br1—Cu1—O2—C6	−167.7 (5)	Cu1—O2—C6—O3	−166.6 (4)
O1—N1—C1—C2	179.2 (5)	Cu1—O2—C6—C1	15.8 (7)
C5—N1—C1—C2	0.0 (8)	N1—C1—C6—O3	147.3 (5)
O1—N1—C1—C6	−1.1 (7)	C2—C1—C6—O3	−33.0 (8)
C5—N1—C1—C6	179.6 (5)	N1—C1—C6—O2	−34.8 (8)
N1—C1—C2—C3	2.0 (9)	C2—C1—C6—O2	144.8 (6)
C6—C1—C2—C3	−177.7 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4B2···O2i	0.85	1.97	2.738 (5)	149
O4—H4B2···Br1i	0.85	3.07	3.741 (4)	137
O4—H4B1···Br1ii	0.85	2.59	3.377 (4)	155

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4B2⋯O2i	0.85	1.97	2.738 (5)	149
O4—H4B2⋯Br1i	0.85	3.07	3.741 (4)	137
O4—H4B1⋯Br1ii	0.85	2.59	3.377 (4)	155

Symmetry codes: (i) ; (ii) .