catena-Poly[[aqua-(2-iodo-benzoato-κO)cobalt(II)]-μ-aqua-μ-2-iodo-benzoato-κ(2)O:O'].

The asymmetric unit of the polymeric title compound, [Co(C(7)H(4)IO(2))(2)(H(2)O)(2)](n), contains one Co(II) cation, two iodo-benzoate anions and two water mol-ecules. One iodo-benzoate anion and one water mol-ecule bridge adjacent Co cations, forming a polymeric chain running along the a axis, while the other iodo-benzoate anion and water mol-ecule coordinate in a monodentate manner to the Co(II) cation, completing the slightly distorted octa-hedral geometry. In the two independent anionic ligands, the carboxyl-ate groups are twisted away from the attached benzene rings by 51.38 (18) and 39.89 (11)°, and the two benzene rings are nearly perpendicular to each other with a dihedral angle of 86.09 (10)°. Intra-molecular O-H⋯O hydrogen bonds between coordinating water mol-ecules and adjacent carboxyl-ate O atoms help to stabilize the mol-ecular structure. In the crystal, weak C-H⋯O hydrogen bonds link the polymeric chains into a three-dimentional supra-molecular network.

Related literature

For niacin, see: Krishnamachari (1974 ▶) and for information on the nicotinic acid derivative N,N-diethyl­nicotinamide, see: Bigoli et al. (1972 ▶). For related structures, see: Hökelek et al. (2009 ▶, 2010 ▶, 2011 ▶); Necefoğlu et al. (2011 ▶); Zaman et al. (2012 ▶). For bond-length data, see: Allen et al. (1987 ▶).

Experimental

Crystal data

[Co(C7H4IO2)2(H2O)2]

M = 588.97

Orthorhombic,

a = 7.5051 (3) Å

b = 10.5639 (4) Å

c = 21.6723 (9) Å

V = 1718.25 (12) Å3

Z = 4

Mo Kα radiation

μ = 4.62 mm−1

T = 100 K

0.26 × 0.23 × 0.17 mm

Data collection

Bruker Kappa APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2005 ▶) T min = 0.313, T max = 0.456

30167 measured reflections

4313 independent reflections

4300 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.020

wR(F 2) = 0.051

S = 1.20

4313 reflections

224 parameters

8 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.60 e Å−3

Δρmin = −1.03 e Å−3

Absolute structure: Flack (1983 ▶), 1835 Friedel pairs

Flack parameter: 0.016 (19)

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; 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 ▶) and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812015115/xu5504sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812015115/xu5504Isup2.hkl

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

[Co(C7H4IO2)2(H2O)2]	F(000) = 1108
Mr = 588.97	Dx = 2.277 Mg m−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 9972 reflections
a = 7.5051 (3) Å	θ = 2.7–28.4°
b = 10.5639 (4) Å	µ = 4.62 mm−1
c = 21.6723 (9) Å	T = 100 K
V = 1718.25 (12) Å3	Block, orange
Z = 4	0.26 × 0.23 × 0.17 mm

Bruker Kappa APEXII CCD area-detector diffractometer	4313 independent reflections
Radiation source: fine-focus sealed tube	4300 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
φ and ω scans	θmax = 28.4°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −10→10
Tmin = 0.313, Tmax = 0.456	k = −13→14
30167 measured reflections	l = −29→28

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.020	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.051	w = 1/[σ2(Fo2) + (0.0209P)2 + 2.2878P] where P = (Fo2 + 2Fc2)/3
S = 1.20	(Δ/σ)max = 0.002
4313 reflections	Δρmax = 0.60 e Å−3
224 parameters	Δρmin = −1.03 e Å−3
8 restraints	Absolute structure: Flack (1983), 1835 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.016 (19)

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
I1	1.14075 (3)	0.58295 (2)	0.834432 (12)	0.02259 (6)
I2	0.86998 (3)	−0.04434 (2)	0.858655 (9)	0.01608 (6)
Co1	0.81243 (5)	0.25155 (4)	0.997594 (19)	0.00670 (8)
O1	1.0232 (3)	0.2952 (2)	0.86860 (10)	0.0128 (5)
O2	0.7492 (3)	0.3161 (2)	0.90771 (10)	0.0107 (4)
O3	0.4106 (3)	0.0744 (2)	0.98386 (11)	0.0136 (5)
O4	0.7100 (3)	0.0786 (2)	0.98080 (11)	0.0122 (4)
O5	0.5662 (3)	0.3202 (2)	1.03253 (11)	0.0093 (4)
H51	0.562 (7)	0.289 (4)	1.0690 (12)	0.030 (14)*
H52	0.561 (7)	0.4004 (18)	1.037 (2)	0.034 (14)*
O6	0.8845 (3)	0.1971 (2)	1.08789 (11)	0.0148 (5)
H61	0.993 (3)	0.190 (5)	1.100 (2)	0.021 (12)*
H62	0.824 (6)	0.151 (5)	1.113 (2)	0.048 (17)*
C1	0.8667 (5)	0.3361 (3)	0.86686 (13)	0.0104 (5)
C2	0.8126 (4)	0.4134 (3)	0.81193 (14)	0.0125 (6)
C3	0.9090 (5)	0.5170 (3)	0.79051 (15)	0.0161 (7)
C4	0.8484 (6)	0.5875 (4)	0.74032 (16)	0.0229 (8)
H4	0.9116	0.6607	0.7273	0.027*
C5	0.6959 (6)	0.5502 (5)	0.70965 (16)	0.0311 (10)
H5	0.6560	0.5967	0.6748	0.037*
C6	0.6007 (6)	0.4452 (5)	0.72940 (19)	0.0329 (10)
H6	0.4969	0.4192	0.7078	0.040*
C7	0.6571 (5)	0.3786 (4)	0.78044 (16)	0.0201 (7)
H7	0.5897	0.3082	0.7945	0.024*
C8	0.5602 (4)	0.0274 (3)	0.97274 (13)	0.0082 (5)
C9	0.5600 (4)	−0.1065 (3)	0.94894 (14)	0.0081 (5)
C10	0.6767 (4)	−0.1532 (3)	0.90444 (13)	0.0088 (6)
C11	0.6674 (4)	−0.2780 (3)	0.88547 (15)	0.0134 (6)
H11	0.7435	−0.3072	0.8535	0.016*
C12	0.5480 (5)	−0.3607 (3)	0.91279 (16)	0.0157 (7)
H12	0.5450	−0.4471	0.9006	0.019*
C13	0.4330 (5)	−0.3169 (3)	0.95795 (18)	0.0183 (7)
H13	0.3521	−0.3733	0.9774	0.022*
C14	0.4365 (5)	−0.1903 (3)	0.97459 (15)	0.0137 (6)
H14	0.3531	−0.1599	1.0040	0.016*

	U11	U22	U33	U12	U13	U23
I1	0.01863 (11)	0.01494 (11)	0.03419 (13)	−0.00281 (9)	0.00237 (10)	0.00476 (9)
I2	0.01887 (10)	0.01658 (10)	0.01281 (9)	−0.00775 (9)	0.00753 (8)	−0.00351 (8)
Co1	0.00702 (19)	0.00527 (16)	0.00782 (16)	−0.00060 (14)	−0.00006 (14)	−0.00093 (15)
O1	0.0111 (11)	0.0154 (11)	0.0118 (11)	0.0016 (9)	0.0016 (8)	0.0024 (9)
O2	0.0092 (11)	0.0128 (11)	0.0102 (10)	0.0004 (9)	0.0007 (8)	0.0018 (8)
O3	0.0117 (11)	0.0071 (10)	0.0221 (12)	0.0017 (8)	0.0011 (8)	−0.0025 (9)
O4	0.0091 (10)	0.0069 (10)	0.0208 (11)	−0.0004 (8)	0.0004 (9)	−0.0025 (9)
O5	0.0088 (10)	0.0056 (10)	0.0135 (11)	−0.0002 (8)	−0.0002 (8)	−0.0014 (8)
O6	0.0092 (11)	0.0205 (12)	0.0146 (11)	0.0002 (10)	−0.0005 (9)	0.0039 (9)
C1	0.0114 (13)	0.0107 (13)	0.0092 (13)	−0.0034 (12)	0.0005 (12)	−0.0020 (10)
C2	0.0144 (15)	0.0163 (15)	0.0067 (13)	0.0044 (12)	0.0008 (11)	−0.0022 (11)
C3	0.0202 (17)	0.0169 (17)	0.0111 (14)	0.0077 (13)	0.0059 (12)	0.0005 (12)
C4	0.032 (2)	0.0222 (17)	0.0145 (16)	0.0163 (17)	0.0104 (15)	0.0081 (13)
C5	0.039 (2)	0.044 (3)	0.0107 (15)	0.023 (2)	0.0014 (15)	0.0072 (16)
C6	0.028 (2)	0.053 (3)	0.0177 (17)	0.012 (2)	−0.0096 (15)	−0.0045 (19)
C7	0.0167 (17)	0.0296 (19)	0.0139 (15)	0.0014 (15)	−0.0035 (13)	−0.0010 (13)
C8	0.0106 (13)	0.0065 (14)	0.0075 (12)	0.0013 (11)	0.0005 (10)	0.0006 (10)
C9	0.0093 (13)	0.0054 (13)	0.0096 (13)	0.0005 (11)	−0.0006 (11)	−0.0011 (10)
C10	0.0101 (14)	0.0111 (15)	0.0052 (12)	−0.0006 (11)	0.0000 (10)	−0.0003 (10)
C11	0.0139 (16)	0.0139 (15)	0.0124 (14)	0.0004 (12)	0.0018 (12)	−0.0059 (11)
C12	0.0186 (17)	0.0083 (15)	0.0202 (16)	−0.0011 (13)	0.0010 (13)	−0.0066 (12)
C13	0.0198 (17)	0.0116 (16)	0.0235 (17)	−0.0066 (14)	0.0052 (14)	−0.0014 (13)
C14	0.0161 (15)	0.0118 (15)	0.0132 (14)	−0.0038 (13)	0.0063 (12)	−0.0041 (12)

I1—C3	2.102 (4)	C3—C4	1.395 (5)
I2—C10	2.100 (3)	C4—C5	1.381 (7)
Co1—O2	2.118 (2)	C4—H4	0.9500
Co1—O3i	2.021 (2)	C5—C6	1.387 (7)
Co1—O4	2.016 (2)	C5—H5	0.9500
Co1—O5	2.124 (2)	C6—C7	1.377 (5)
Co1—O5i	2.151 (2)	C6—H6	0.9500
Co1—O6	2.110 (2)	C7—C2	1.400 (5)
O1—C1	1.252 (4)	C7—H7	0.9500
O2—C1	1.267 (4)	C8—C9	1.506 (4)
O3—Co1ii	2.021 (2)	C9—C10	1.393 (4)
O3—C8	1.251 (4)	C9—C14	1.397 (4)
O4—C8	1.260 (4)	C11—C10	1.382 (4)
O5—Co1ii	2.151 (2)	C11—H11	0.9500
O5—H51	0.855 (19)	C12—C11	1.385 (5)
O5—H52	0.855 (18)	C12—H12	0.9500
O6—H61	0.854 (18)	C13—C12	1.385 (5)
O6—H62	0.86 (2)	C13—H13	0.9500
C2—C1	1.499 (4)	C14—C13	1.385 (4)
C3—C2	1.392 (5)	C14—H14	0.9500
O2—Co1—O5	91.32 (9)	C4—C3—I1	116.5 (3)
O2—Co1—O5i	91.88 (9)	C5—C4—C3	119.5 (4)
O3i—Co1—O6	88.28 (10)	C5—C4—H4	120.2
O3i—Co1—O2	88.37 (10)	C3—C4—H4	120.2
O3i—Co1—O5	86.32 (9)	C4—C5—C6	120.5 (3)
O3i—Co1—O5i	93.32 (9)	C4—C5—H5	119.8
O4—Co1—O2	92.32 (9)	C6—C5—H5	119.8
O4—Co1—O3i	178.57 (10)	C7—C6—C5	119.8 (4)
O4—Co1—O5	92.41 (9)	C7—C6—H6	120.1
O4—Co1—O5i	87.92 (9)	C5—C6—H6	120.1
O4—Co1—O6	91.04 (10)	C6—C7—C2	120.9 (4)
O5—Co1—O5i	176.77 (4)	C6—C7—H7	119.5
O6—Co1—O2	176.58 (10)	C2—C7—H7	119.5
O6—Co1—O5	89.15 (9)	O3—C8—O4	127.2 (3)
O6—Co1—O5i	87.63 (9)	O3—C8—C9	116.0 (3)
C1—O2—Co1	122.7 (2)	O4—C8—C9	116.8 (3)
C8—O3—Co1ii	136.6 (2)	C10—C9—C8	124.7 (3)
C8—O4—Co1	139.0 (2)	C10—C9—C14	117.9 (3)
Co1—O5—Co1ii	122.81 (10)	C14—C9—C8	117.3 (3)
Co1—O5—H51	103 (3)	C9—C10—I2	124.6 (2)
Co1ii—O5—H51	97 (4)	C11—C10—I2	114.6 (2)
Co1—O5—H52	115 (4)	C11—C10—C9	120.8 (3)
Co1ii—O5—H52	110 (4)	C10—C11—C12	120.5 (3)
H51—O5—H52	106 (4)	C10—C11—H11	119.8
Co1—O6—H61	123 (3)	C12—C11—H11	119.8
Co1—O6—H62	127 (4)	C11—C12—H12	120.2
H61—O6—H62	106 (4)	C13—C12—C11	119.6 (3)
O1—C1—O2	125.1 (3)	C13—C12—H12	120.2
O1—C1—C2	117.8 (3)	C12—C13—H13	120.1
O2—C1—C2	117.2 (3)	C14—C13—C12	119.7 (3)
C3—C2—C1	123.5 (3)	C14—C13—H13	120.1
C3—C2—C7	118.5 (3)	C9—C14—H14	119.3
C7—C2—C1	118.0 (3)	C13—C14—C9	121.4 (3)
C2—C3—I1	122.7 (2)	C13—C14—H14	119.3
C2—C3—C4	120.7 (4)
O3i—Co1—O2—C1	72.6 (2)	C4—C3—C2—C1	−177.9 (3)
O4—Co1—O2—C1	−108.6 (2)	C4—C3—C2—C7	2.4 (5)
O5—Co1—O2—C1	158.9 (2)	I1—C3—C4—C5	−179.4 (3)
O5i—Co1—O2—C1	−20.6 (2)	C2—C3—C4—C5	−3.3 (5)
O2—Co1—O4—C8	−70.4 (3)	C3—C4—C5—C6	1.6 (6)
O5—Co1—O4—C8	21.0 (3)	C4—C5—C6—C7	0.9 (6)
O5i—Co1—O4—C8	−162.2 (3)	C5—C6—C7—C2	−1.7 (6)
O6—Co1—O4—C8	110.2 (3)	C6—C7—C2—C1	−179.6 (3)
O2—Co1—O5—Co1ii	63.36 (13)	C6—C7—C2—C3	0.1 (5)
O3i—Co1—O5—Co1ii	151.65 (14)	O3—C8—C9—C10	142.8 (3)
O4—Co1—O5—Co1ii	−29.01 (13)	O3—C8—C9—C14	−38.8 (4)
O6—Co1—O5—Co1ii	−120.02 (13)	O4—C8—C9—C10	−39.0 (4)
Co1—O2—C1—O1	16.8 (4)	O4—C8—C9—C14	139.4 (3)
Co1—O2—C1—C2	−164.0 (2)	C8—C9—C10—I2	−2.7 (4)
Co1ii—O3—C8—O4	14.0 (5)	C8—C9—C10—C11	179.7 (3)
Co1ii—O3—C8—C9	−168.0 (2)	C14—C9—C10—I2	178.9 (2)
Co1—O4—C8—O3	−13.8 (5)	C14—C9—C10—C11	1.4 (5)
Co1—O4—C8—C9	168.2 (2)	C8—C9—C14—C13	−176.5 (3)
C3—C2—C1—O1	−51.1 (4)	C10—C9—C14—C13	2.0 (5)
C3—C2—C1—O2	129.7 (3)	C12—C11—C10—I2	178.7 (3)
C7—C2—C1—O1	128.6 (3)	C12—C11—C10—C9	−3.5 (5)
C7—C2—C1—O2	−50.7 (4)	C13—C12—C11—C10	2.2 (5)
I1—C3—C2—C1	−2.0 (4)	C14—C13—C12—C11	1.1 (6)
I1—C3—C2—C7	178.3 (2)	C9—C14—C13—C12	−3.2 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H51···O1ii	0.86 (3)	1.64 (3)	2.486 (3)	167 (5)
O6—H61···O2i	0.86 (2)	1.92 (2)	2.742 (3)	161 (4)
C4—H4···O1iii	0.95	2.56	3.364 (4)	142
C13—H13···O4iv	0.95	2.58	3.495 (4)	162

Table 1

Selected bond lengths (Å)

Co1—O2	2.118 (2)
Co1—O3i	2.021 (2)
Co1—O4	2.016 (2)
Co1—O5	2.124 (2)
Co1—O5i	2.151 (2)
Co1—O6	2.110 (2)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H51⋯O1ii	0.86 (3)	1.64 (3)	2.486 (3)	167 (5)
O6—H61⋯O2i	0.86 (2)	1.92 (2)	2.742 (3)	161 (4)
C4—H4⋯O1iii	0.95	2.56	3.364 (4)	142
C13—H13⋯O4iv	0.95	2.58	3.495 (4)	162

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