Poly[aqua-{μ(3)-5-[(pyridin-2-ylmeth-yl)amino]-isophthalato-κN,N':O,O:O}cobalt(II)].

In the title polymer, {[Co(C(14)H(10)N(2)O(4))(H(2)O)]·3.5H(2)O}(n), the Co(2+) ion is coordinated by three carboxyl-ate O atoms from two 5-[(pyridin-2-ylmeth-yl)amino]-isophthalate anions, two N atoms from a (pyridin-2-ylmeth-yl)amino group and an O atom from a water mol-ecule, furnishing a distorted CoO(4)N(2) octa-hedral geometry. Each anion acts as a μ(3)-bridge, linking cobalt ions into a two-dimensional layer parallel to (100). The asymmetric unit also contains three and a half solvent water mol-ecules, which could not be modeled. Therefore, the diffraction contribution of the solvent water mol-ecules was removed by the subroutine SQUEEZE in PLATON [Spek (2009). Acta Cryst. D65, 148-155]. The crystal structure is stabilized by O-H⋯O hydrogen bonds in which the coordinated water mol-ecule acts as donor and the carboxyl-ate O atoms as acceptors.

Related literature

For related structures, see: Kuai et al. (2011 ▶).

Experimental

Crystal data

[Co(C14H10N2O4)(H2O)]·3.5H2O

M = 410.24

Monoclinic,

a = 11.0926 (11) Å

b = 9.8735 (10) Å

c = 17.4317 (15) Å

β = 116.533 (5)°

V = 1708.1 (3) Å3

Z = 4

Mo Kα radiation

μ = 1.05 mm−1

T = 293 K

0.20 × 0.20 × 0.20 mm

Data collection

Bruker SMART APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.821, T max = 0.821

11993 measured reflections

4259 independent reflections

3809 reflections with I > 2σ(I)

R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.045

wR(F 2) = 0.124

S = 1.11

4259 reflections

199 parameters

H-atom parameters constrained

Δρmax = 0.81 e Å−3

Δρmin = −0.43 e Å−3

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2000 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶) and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811050318/pv2477sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811050318/pv2477Isup2.hkl

Supplementary material file. DOI: 10.1107/S1600536811050318/pv2477Isup3.cdx

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

[Co(C14H10N2O4)(H2O)]·3.5H2O	F(000) = 846
Mr = 410.24	Dx = 1.593 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6314 reflections
a = 11.0926 (11) Å	θ = 2.4–28.4°
b = 9.8735 (10) Å	µ = 1.05 mm−1
c = 17.4317 (15) Å	T = 293 K
β = 116.533 (5)°	Block, red
V = 1708.1 (3) Å3	0.20 × 0.20 × 0.20 mm
Z = 4

Bruker SMART APEXII CCD diffractometer	4259 independent reflections
Radiation source: fine-focus sealed tube	3809 reflections with I > 2σ(I)
graphite	Rint = 0.021
φ and ω scans	θmax = 28.4°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −14→12
Tmin = 0.821, Tmax = 0.821	k = −13→10
11993 measured reflections	l = −22→23

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.124	H-atom parameters constrained
S = 1.11	w = 1/[σ2(Fo2) + (0.0407P)2 + 3.8921P] where P = (Fo2 + 2Fc2)/3
4259 reflections	(Δ/σ)max = 0.001
199 parameters	Δρmax = 0.81 e Å−3
0 restraints	Δρmin = −0.43 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
C1	0.8386 (3)	0.5358 (3)	0.59337 (16)	0.0210 (5)
C2	0.8790 (3)	0.5330 (3)	0.68135 (17)	0.0225 (5)
H2	0.8344	0.5858	0.7048	0.027*
C3	0.9868 (3)	0.4503 (3)	0.73445 (16)	0.0217 (5)
C4	1.0543 (3)	0.3722 (3)	0.70059 (16)	0.0214 (5)
H4	1.1273	0.3195	0.7364	0.026*
C5	1.0122 (3)	0.3726 (3)	0.61166 (16)	0.0216 (5)
C6	0.9043 (3)	0.4529 (3)	0.55925 (17)	0.0231 (5)
H6	0.8752	0.4514	0.5003	0.028*
C7	1.0840 (3)	0.2913 (3)	0.57301 (17)	0.0232 (5)
C8	1.0286 (3)	0.4465 (3)	0.82983 (17)	0.0242 (5)
C9	0.6291 (3)	0.6616 (3)	0.55952 (19)	0.0291 (6)
H9A	0.6685	0.7056	0.6151	0.035*
H9B	0.5806	0.5819	0.5630	0.035*
C10	0.5346 (3)	0.7568 (3)	0.49261 (18)	0.0261 (5)
C11	0.3962 (3)	0.7546 (3)	0.4660 (2)	0.0375 (7)
H11	0.3587	0.6926	0.4894	0.045*
C12	0.3154 (3)	0.8459 (4)	0.4045 (3)	0.0453 (9)
H12	0.2226	0.8456	0.3856	0.054*
C13	0.3740 (3)	0.9382 (4)	0.3709 (2)	0.0419 (8)
H13	0.3216	1.0010	0.3297	0.050*
C14	0.5124 (3)	0.9341 (3)	0.4002 (2)	0.0333 (6)
H14	0.5523	0.9954	0.3781	0.040*
Co1	1.20146 (4)	0.17514 (4)	0.49770 (2)	0.02074 (11)
N1	0.7352 (2)	0.6226 (2)	0.53540 (15)	0.0239 (5)
H1N	0.6876	0.5862	0.4822	0.029*
N2	0.5908 (2)	0.8448 (2)	0.45967 (15)	0.0243 (5)
O1	1.0210 (2)	0.2537 (2)	0.49556 (13)	0.0298 (4)
O2	1.2068 (2)	0.2644 (2)	0.61450 (14)	0.0318 (5)
O3	1.1274 (2)	0.3701 (2)	0.87308 (12)	0.0270 (4)
O4	0.9694 (3)	0.5200 (3)	0.86000 (15)	0.0454 (6)
O5	1.1716 (2)	−0.0155 (2)	0.54116 (15)	0.0337 (5)
H5WA	1.1069	−0.0587	0.4995	0.040*
H5W	1.1367	−0.0012	0.5799	0.040*

	U11	U22	U33	U12	U13	U23
C1	0.0250 (12)	0.0200 (12)	0.0202 (12)	0.0001 (10)	0.0119 (10)	0.0011 (9)
C2	0.0271 (13)	0.0227 (12)	0.0222 (12)	0.0027 (10)	0.0151 (10)	0.0014 (10)
C3	0.0277 (13)	0.0225 (12)	0.0175 (11)	−0.0013 (10)	0.0123 (10)	−0.0010 (9)
C4	0.0258 (12)	0.0208 (12)	0.0190 (11)	0.0020 (10)	0.0113 (10)	0.0015 (9)
C5	0.0289 (13)	0.0210 (12)	0.0196 (12)	−0.0015 (10)	0.0150 (10)	−0.0012 (9)
C6	0.0297 (13)	0.0236 (12)	0.0182 (11)	−0.0003 (10)	0.0127 (10)	−0.0004 (10)
C7	0.0330 (14)	0.0202 (12)	0.0232 (12)	0.0004 (10)	0.0187 (11)	0.0002 (10)
C8	0.0338 (14)	0.0241 (13)	0.0202 (12)	−0.0003 (11)	0.0170 (11)	0.0002 (10)
C9	0.0282 (14)	0.0330 (15)	0.0322 (15)	0.0032 (12)	0.0188 (12)	0.0063 (12)
C10	0.0263 (13)	0.0258 (13)	0.0275 (13)	0.0020 (11)	0.0133 (11)	−0.0011 (11)
C11	0.0260 (14)	0.0339 (16)	0.051 (2)	−0.0013 (12)	0.0157 (14)	0.0028 (14)
C12	0.0244 (15)	0.0425 (19)	0.064 (2)	0.0062 (14)	0.0155 (15)	0.0073 (17)
C13	0.0323 (16)	0.0419 (18)	0.0445 (19)	0.0135 (14)	0.0110 (14)	0.0100 (15)
C14	0.0347 (15)	0.0333 (15)	0.0318 (15)	0.0097 (13)	0.0149 (13)	0.0072 (12)
Co1	0.02195 (19)	0.0267 (2)	0.01563 (17)	0.00285 (14)	0.01024 (13)	0.00087 (13)
N1	0.0257 (11)	0.0274 (11)	0.0203 (10)	0.0046 (9)	0.0117 (9)	0.0020 (9)
N2	0.0241 (11)	0.0259 (11)	0.0234 (11)	0.0032 (9)	0.0110 (9)	0.0016 (9)
O1	0.0366 (11)	0.0365 (11)	0.0191 (9)	0.0087 (9)	0.0150 (8)	−0.0012 (8)
O2	0.0298 (10)	0.0399 (12)	0.0307 (11)	−0.0009 (9)	0.0179 (9)	−0.0085 (9)
O3	0.0306 (10)	0.0348 (11)	0.0181 (9)	0.0023 (9)	0.0131 (8)	0.0022 (8)
O4	0.0668 (16)	0.0505 (15)	0.0279 (11)	0.0300 (13)	0.0293 (12)	0.0095 (10)
O5	0.0338 (11)	0.0296 (11)	0.0398 (12)	−0.0010 (9)	0.0183 (10)	0.0026 (9)

C1—C2	1.393 (4)	C10—C11	1.391 (4)
C1—C6	1.394 (4)	C11—C12	1.381 (5)
C1—N1	1.427 (3)	C11—H11	0.9300
C2—C3	1.402 (4)	C12—C13	1.392 (5)
C2—H2	0.9300	C12—H12	0.9300
C3—C4	1.377 (4)	C13—C14	1.384 (5)
C3—C8	1.514 (3)	C13—H13	0.9300
C4—C5	1.405 (3)	C14—N2	1.343 (4)
C4—H4	0.9300	C14—H14	0.9300
C5—C6	1.385 (4)	Co1—O3i	1.9999 (19)
C5—C7	1.488 (3)	Co1—N2ii	2.090 (2)
C6—H6	0.9300	Co1—O5	2.110 (2)
C7—O2	1.252 (4)	Co1—O1	2.132 (2)
C7—O1	1.267 (3)	Co1—O2	2.195 (2)
C8—O4	1.242 (3)	Co1—N1ii	2.275 (2)
C8—O3	1.265 (3)	N1—Co1ii	2.275 (2)
C9—N1	1.468 (3)	N1—H1N	0.9118
C9—C10	1.500 (4)	N2—Co1ii	2.090 (2)
C9—H9A	0.9700	O3—Co1iii	1.9999 (19)
C9—H9B	0.9700	O5—H5WA	0.8710
C10—N2	1.339 (4)	O5—H5W	0.9279
C2—C1—C6	119.1 (2)	C13—C12—H12	120.3
C2—C1—N1	123.6 (2)	C14—C13—C12	118.3 (3)
C6—C1—N1	117.3 (2)	C14—C13—H13	120.8
C1—C2—C3	119.9 (2)	C12—C13—H13	120.8
C1—C2—H2	120.1	N2—C14—C13	122.3 (3)
C3—C2—H2	120.1	N2—C14—H14	118.9
C4—C3—C2	120.7 (2)	C13—C14—H14	118.9
C4—C3—C8	119.9 (2)	O3i—Co1—N2ii	102.58 (9)
C2—C3—C8	119.4 (2)	O3i—Co1—O5	97.84 (9)
C3—C4—C5	119.6 (2)	N2ii—Co1—O5	96.50 (9)
C3—C4—H4	120.2	O3i—Co1—O1	97.79 (8)
C5—C4—H4	120.2	N2ii—Co1—O1	156.61 (9)
C6—C5—C4	119.5 (2)	O5—Co1—O1	91.96 (8)
C6—C5—C7	119.3 (2)	O3i—Co1—O2	157.69 (8)
C4—C5—C7	121.1 (2)	N2ii—Co1—O2	98.01 (9)
C5—C6—C1	121.1 (2)	O5—Co1—O2	88.21 (9)
C5—C6—H6	119.4	O1—Co1—O2	60.40 (8)
C1—C6—H6	119.4	O3i—Co1—N1ii	86.81 (8)
O2—C7—O1	119.6 (2)	N2ii—Co1—N1ii	75.91 (9)
O2—C7—C5	121.1 (2)	O5—Co1—N1ii	171.88 (9)
O1—C7—C5	119.2 (2)	O1—Co1—N1ii	94.02 (8)
O4—C8—O3	125.3 (3)	O2—Co1—N1ii	89.96 (8)
O4—C8—C3	119.4 (3)	C1—N1—C9	116.7 (2)
O3—C8—C3	115.3 (2)	C1—N1—Co1ii	117.72 (17)
N1—C9—C10	108.2 (2)	C9—N1—Co1ii	102.74 (17)
N1—C9—H9A	110.1	C1—N1—H1N	113.6
C10—C9—H9A	110.1	C9—N1—H1N	102.8
N1—C9—H9B	110.1	Co1ii—N1—H1N	101.1
C10—C9—H9B	110.1	C10—N2—C14	119.4 (3)
H9A—C9—H9B	108.4	C10—N2—Co1ii	115.93 (18)
N2—C10—C11	121.6 (3)	C14—N2—Co1ii	124.6 (2)
N2—C10—C9	116.2 (2)	C7—O1—Co1	91.19 (17)
C11—C10—C9	122.2 (3)	C7—O2—Co1	88.71 (16)
C12—C11—C10	119.0 (3)	C8—O3—Co1iii	127.34 (17)
C12—C11—H11	120.5	Co1—O5—H5WA	110.0
C10—C11—H11	120.5	Co1—O5—H5W	108.0
C11—C12—C13	119.4 (3)	H5WA—O5—H5W	103.0
C11—C12—H12	120.3
C6—C1—C2—C3	1.8 (4)	C6—C1—N1—C9	153.4 (3)
N1—C1—C2—C3	−176.3 (2)	C2—C1—N1—Co1ii	94.4 (3)
C1—C2—C3—C4	0.4 (4)	C6—C1—N1—Co1ii	−83.8 (3)
C1—C2—C3—C8	−179.2 (2)	C10—C9—N1—C1	177.6 (2)
C2—C3—C4—C5	−1.7 (4)	C10—C9—N1—Co1ii	47.3 (3)
C8—C3—C4—C5	177.9 (2)	C11—C10—N2—C14	0.7 (4)
C3—C4—C5—C6	0.7 (4)	C9—C10—N2—C14	−179.2 (3)
C3—C4—C5—C7	179.0 (2)	C11—C10—N2—Co1ii	−176.5 (2)
C4—C5—C6—C1	1.6 (4)	C9—C10—N2—Co1ii	3.6 (3)
C7—C5—C6—C1	−176.7 (2)	C13—C14—N2—C10	−0.5 (5)
C2—C1—C6—C5	−2.8 (4)	C13—C14—N2—Co1ii	176.4 (3)
N1—C1—C6—C5	175.4 (2)	O2—C7—O1—Co1	−3.4 (3)
C6—C5—C7—O2	149.9 (3)	C5—C7—O1—Co1	173.6 (2)
C4—C5—C7—O2	−28.4 (4)	O3i—Co1—O1—C7	−173.06 (16)
C6—C5—C7—O1	−27.1 (4)	N2ii—Co1—O1—C7	−22.6 (3)
C4—C5—C7—O1	154.7 (3)	O5—Co1—O1—C7	88.75 (17)
C4—C3—C8—O4	178.1 (3)	O2—Co1—O1—C7	1.93 (15)
C2—C3—C8—O4	−2.3 (4)	N1ii—Co1—O1—C7	−85.74 (17)
C4—C3—C8—O3	0.9 (4)	O1—C7—O2—Co1	3.3 (3)
C2—C3—C8—O3	−179.5 (2)	C5—C7—O2—Co1	−173.6 (2)
N1—C9—C10—N2	−37.2 (4)	O3i—Co1—O2—C7	11.2 (3)
N1—C9—C10—C11	142.9 (3)	N2ii—Co1—O2—C7	168.46 (17)
N2—C10—C11—C12	−0.3 (5)	O5—Co1—O2—C7	−95.23 (17)
C9—C10—C11—C12	179.6 (3)	O1—Co1—O2—C7	−1.95 (16)
C10—C11—C12—C13	−0.4 (6)	N1ii—Co1—O2—C7	92.69 (17)
C11—C12—C13—C14	0.5 (6)	O4—C8—O3—Co1iii	9.0 (4)
C12—C13—C14—N2	−0.1 (5)	C3—C8—O3—Co1iii	−174.00 (17)
C2—C1—N1—C9	−28.5 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5WA···O4i	0.87	2.25	2.946 (3)	137.
O5—H5WA···O1iv	0.87	2.42	3.047 (3)	130.
O5—H5W···O4v	0.93	1.90	2.819 (3)	168.

Table 1

Selected bond lengths (Å)

Co1—O3i	1.9999 (19)
Co1—N2ii	2.090 (2)
Co1—O5	2.110 (2)
Co1—O1	2.132 (2)
Co1—O2	2.195 (2)
Co1—N1ii	2.275 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5WA⋯O4i	0.87	2.25	2.946 (3)	137
O5—H5WA⋯O1iii	0.87	2.42	3.047 (3)	130
O5—H5W⋯O4iv	0.93	1.90	2.819 (3)	168

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