catena-Poly[[[cis-aqua-dibromido-cobalt(II)]-μ-(pyrazine-2-carb-oxy-lic acid)-κN,O:N] monohydrate].

The title compound, {[CoBr(2)(C(5)H(4)N(2)O(2))(H(2)O)]·H(2)O}(n), is a one-dimensional coordination polymer which crystallizes as a monohydrate. The asymmetric unit contains one Co(II) atom in a distorted octa-hedral geometry, forming a chain parallel to [010] with the pyrazine carb-oxy-lic acid ligands coordinating on one side in a bidentate fashion through one N and one O atom, and in a monodentate fashion through a N atom, with N atoms trans, and with both ligands lying in the same plane. The bromide atoms are cis to each other, while a water mol-ecule occupies the final octa-hedral coordination site. The chains are linked together though an O-H⋯Br hydrogen bonding network, and are further stabilized by an O-H⋯Br and O-H⋯O hydrogen-bonding framework with the solvent water mol-ecule.

Related literature

For the synthesis of related compounds, see: Gao et al. (2007 ▶) and references therein. For other examples of linear coordin­ation polymers utilizing pyrazine derivatives, see: Mao et al. (1996 ▶).

Experimental

Crystal data

[CoBr2(C5H4N2O2)(H2O)]·H2O

M = 378.88

Monoclinic,

a = 6.9367 (3) Å

b = 13.9983 (3) Å

c = 11.1446 (5) Å

β = 106.043 (2)°

V = 1040.02 (7) Å3

Z = 4

Mo Kα radiation

μ = 9.32 mm−1

T = 150 K

0.18 × 0.16 × 0.06 mm

Data collection

Bruker–Nonius KappaCCD diffractometer

Absorption correction: multi-scan (SORTAV; Blessing, 1995 ▶) T min = 0.399, T max = 0.962

7275 measured reflections

2375 independent reflections

2013 reflections with I > 2σ(I)

R int = 0.055

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.088

S = 1.04

2375 reflections

147 parameters

1 restraint

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.77 e Å−3

Δρmin = −1.25 e Å−3

Data collection: COLLECT (Nonius, 2002 ▶); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997 ▶); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811048628/bx2383sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811048628/bx2383Isup2.hkl

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

[CoBr2(C5H4N2O2)(H2O)]·H2O	F(000) = 724
Mr = 378.88	Dx = 2.42 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3286 reflections
a = 6.9367 (3) Å	θ = 2.6–27.5°
b = 13.9983 (3) Å	µ = 9.32 mm−1
c = 11.1446 (5) Å	T = 150 K
β = 106.043 (2)°	Prism, pink
V = 1040.02 (7) Å3	0.18 × 0.16 × 0.06 mm
Z = 4

Bruker–Nonius KappaCCD diffractometer	2375 independent reflections
Radiation source: fine-focus sealed tube	2013 reflections with I > 2σ(I)
graphite	Rint = 0.055
φ scans and ω scans with κ offsets	θmax = 27.5°, θmin = 2.9°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	h = −8→8
Tmin = 0.399, Tmax = 0.962	k = −17→18
7275 measured reflections	l = −14→14

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ2(Fo2) + (0.051P)2] where P = (Fo2 + 2Fc2)/3
2375 reflections	(Δ/σ)max < 0.001
147 parameters	Δρmax = 0.77 e Å−3
1 restraint	Δρmin = −1.25 e Å−3

Experimental. multi-scan from symmetry-related measurements Sortav (Blessing 1995)

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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
Co1	0.43042 (7)	0.60139 (3)	0.71677 (4)	0.01247 (14)
Br1	0.21778 (6)	0.59962 (2)	0.49002 (3)	0.01792 (13)
Br2	0.14725 (6)	0.61738 (3)	0.82087 (3)	0.02000 (13)
O1	0.6859 (4)	0.5836 (2)	0.6571 (3)	0.0203 (6)
O2	0.6433 (4)	0.62621 (18)	0.8992 (2)	0.0154 (5)
O3	0.8202 (4)	0.7413 (2)	1.0224 (2)	0.0212 (6)
N1	0.4772 (4)	0.7525 (2)	0.7222 (3)	0.0138 (6)
N2	0.4431 (4)	0.4469 (2)	0.7415 (3)	0.0141 (6)
C1	0.6070 (5)	0.7858 (2)	0.8275 (3)	0.0135 (7)
C2	0.3514 (5)	0.3823 (3)	0.6545 (3)	0.0140 (7)
H2	0.2574	0.4034	0.5799	0.017*
C3	0.5688 (6)	0.4125 (3)	0.8461 (3)	0.0169 (8)
H3	0.6336	0.4558	0.9101	0.020*
C4	0.3927 (6)	0.8159 (3)	0.6360 (3)	0.0161 (7)
H4	0.3032	0.7946	0.5599	0.019*
C5	0.6938 (5)	0.7099 (3)	0.9208 (3)	0.0136 (7)
H1A	0.701 (7)	0.527 (4)	0.619 (5)	0.040 (14)*
H1B	0.802 (5)	0.597 (4)	0.700 (6)	0.07 (2)*
H3W	0.854 (7)	0.695 (4)	1.066 (5)	0.035 (14)*
O1W	0.9753 (5)	0.6131 (3)	1.1815 (3)	0.0282 (7)
H1W	1.020 (9)	0.625 (4)	1.249 (6)	0.038 (17)*
H2W	0.952 (7)	0.560 (4)	1.184 (5)	0.035 (15)*

	U11	U22	U33	U12	U13	U23
Co1	0.0156 (3)	0.0113 (3)	0.0094 (3)	0.00003 (17)	0.0017 (2)	−0.00028 (17)
Br1	0.0230 (2)	0.0170 (2)	0.0106 (2)	0.00181 (13)	−0.00064 (16)	−0.00216 (12)
Br2	0.0186 (2)	0.0276 (2)	0.0140 (2)	−0.00205 (14)	0.00479 (16)	−0.00451 (14)
O1	0.0186 (16)	0.0208 (15)	0.0217 (16)	−0.0007 (11)	0.0061 (13)	−0.0048 (11)
O2	0.0205 (14)	0.0127 (13)	0.0113 (13)	−0.0008 (10)	0.0013 (11)	−0.0011 (9)
O3	0.0286 (16)	0.0173 (15)	0.0122 (13)	−0.0009 (11)	−0.0035 (12)	0.0001 (11)
N1	0.0162 (16)	0.0138 (15)	0.0127 (14)	−0.0007 (12)	0.0061 (13)	−0.0010 (12)
N2	0.0212 (17)	0.0133 (15)	0.0093 (14)	−0.0011 (12)	0.0064 (13)	0.0001 (11)
C1	0.0177 (19)	0.0142 (18)	0.0092 (17)	0.0019 (14)	0.0045 (15)	−0.0010 (13)
C2	0.016 (2)	0.0163 (18)	0.0100 (17)	−0.0005 (13)	0.0039 (15)	0.0013 (13)
C3	0.021 (2)	0.0177 (19)	0.0112 (18)	−0.0041 (15)	0.0034 (16)	−0.0028 (14)
C4	0.021 (2)	0.0163 (19)	0.0093 (16)	−0.0004 (14)	0.0014 (15)	−0.0018 (14)
C5	0.0141 (19)	0.019 (2)	0.0086 (16)	0.0027 (14)	0.0042 (14)	−0.0010 (13)
O1W	0.037 (2)	0.0257 (19)	0.0166 (17)	−0.0032 (14)	−0.0020 (15)	0.0060 (13)

Co1—O1	2.073 (3)	N1—C1	1.349 (4)
Co1—N1	2.139 (3)	N2—C3	1.337 (5)
Co1—N2	2.179 (3)	N2—C2	1.350 (5)
Co1—O2	2.185 (2)	C1—C2i	1.384 (5)
Co1—Br1	2.5499 (6)	C1—C5	1.493 (5)
Co1—Br2	2.5522 (6)	C2—H2	0.9500
O1—H1A	0.92 (5)	C3—C4ii	1.382 (5)
O1—H1B	0.84 (2)	C3—H3	0.9500
O2—C5	1.227 (4)	C4—H4	0.9500
O3—C5	1.302 (4)	O1W—H1W	0.75 (6)
O3—H3W	0.80 (5)	O1W—H2W	0.77 (6)
N1—C4	1.320 (5)
O1—Co1—N1	89.51 (11)	C4—N1—Co1	127.6 (2)
O1—Co1—N2	85.02 (11)	C1—N1—Co1	115.2 (2)
N1—Co1—N2	167.90 (12)	C3—N2—C2	116.7 (3)
O1—Co1—O2	84.25 (10)	C3—N2—Co1	117.5 (2)
N1—Co1—O2	76.01 (10)	C2—N2—Co1	125.4 (2)
N2—Co1—O2	92.67 (10)	N1—C1—C2i	121.7 (3)
O1—Co1—Br1	89.57 (8)	N1—C1—C5	113.8 (3)
N1—Co1—Br1	94.55 (8)	C2i—C1—C5	124.5 (3)
N2—Co1—Br1	96.20 (8)	N2—C2—C1ii	120.7 (3)
O2—Co1—Br1	168.71 (7)	N2—C2—H2	119.6
O1—Co1—Br2	171.91 (8)	C1ii—C2—H2	119.6
N1—Co1—Br2	91.74 (8)	N2—C3—C4ii	122.2 (3)
N2—Co1—Br2	92.21 (8)	N2—C3—H3	118.9
O2—Co1—Br2	88.30 (7)	C4ii—C3—H3	118.9
Br1—Co1—Br2	98.29 (2)	N1—C4—C3i	121.5 (3)
Co1—O1—H1A	118 (3)	N1—C4—H4	119.2
Co1—O1—H1B	125 (5)	C3i—C4—H4	119.2
H1A—O1—H1B	104 (5)	O2—C5—O3	125.4 (3)
C5—O2—Co1	114.6 (2)	O2—C5—C1	120.3 (3)
C5—O3—H3W	106 (4)	O3—C5—C1	114.2 (3)
C4—N1—C1	117.1 (3)	H1W—O1W—H2W	102 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···Br1iii	0.91 (5)	2.31 (5)	3.212 (3)	169 (4)
O1—H1B···Br2iv	0.87 (5)	2.39 (5)	3.251 (3)	173 (5)
O1W—H1W···Br1v	0.75 (6)	2.68 (6)	3.390 (3)	159 (6)
O1W—H2W···Br2vi	0.76 (6)	2.57 (6)	3.335 (4)	176 (7)
O3—H3W···O1W	0.81 (5)	1.76 (5)	2.543 (5)	166 (6)

Table 1

Selected geometric parameters (Å, °)

Co1—O1	2.073 (3)
Co1—N1	2.139 (3)
Co1—N2	2.179 (3)
Co1—O2	2.185 (2)
Co1—Br1	2.5499 (6)
Co1—Br2	2.5522 (6)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯Br1i	0.91 (5)	2.31 (5)	3.212 (3)	169 (4)
O1—H1B⋯Br2ii	0.87 (5)	2.39 (5)	3.251 (3)	173 (5)
O1W—H1W⋯Br1iii	0.75 (6)	2.68 (6)	3.390 (3)	159 (6)
O1W—H2W⋯Br2iv	0.76 (6)	2.57 (6)	3.335 (4)	176 (7)
O3—H3W⋯O1W	0.81 (5)	1.76 (5)	2.543 (5)	166 (6)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .