catena-Poly[[tetra-aqua-manganese(II)]-μ-5-carboxyl-ato-1-carboxyl-atomethyl-2-oxidopyridinium-κO:O].

In the title coordination polymer, [Mn(C(8)H(5)NO(5))(H(2)O)(4)](n), the Mn(II) atom is coordinated by two carboxyl-ate O atoms from two 5-carboxyl-ato-1-carboxyl-atomethyl-2-oxidopyridinium (L(2-)) ligands and by four water mol-ecules in a distorted octa-hedral geometry. The L(2-) ligands bridge the Mn atoms into an infinite chain motif along [100]; the chains are further inter-linked by O-H⋯O hydrogen bonds into a three-dimensional supra-molecular net.

Related literature

For the use of ligands involving pyridyl and carboxyl­ate groups in the construction of novel complexes, see: Zhang et al. (2003 ▶); Jiang et al. (2010 ▶); Yang et al. (2010 ▶).

Experimental

Crystal data

[Mn(C8H5NO5)(H2O)4]

M = 322.13

Monoclinic,

a = 5.1537 (2) Å

b = 21.2008 (9) Å

c = 10.9727 (4) Å

β = 99.182 (2)°

V = 1183.54 (8) Å3

Z = 4

Mo Kα radiation

μ = 1.16 mm−1

T = 293 K

0.21 × 0.18 × 0.13 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.787, T max = 0.858

11341 measured reflections

2680 independent reflections

2217 reflections with I > 2σ(I)

R int = 0.075

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.075

S = 1.03

2680 reflections

196 parameters

12 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.35 e Å−3

Δρmin = −0.32 e Å−3

Data collection: APEX2 (Bruker, 2006 ▶); cell refinement: SAINT (Bruker, 2006 ▶); 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 datablock(s) I, global. DOI: 10.1107/S1600536811025967/ng5191sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811025967/ng5191Isup2.hkl

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

[Mn(C8H5NO5)(H2O)4]	F(000) = 660
Mr = 322.13	Dx = 1.808 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 4396 reflections
a = 5.1537 (2) Å	θ = 2.1–27.4°
b = 21.2008 (9) Å	µ = 1.16 mm−1
c = 10.9727 (4) Å	T = 293 K
β = 99.182 (2)°	Block, colourless
V = 1183.54 (8) Å3	0.21 × 0.18 × 0.13 mm
Z = 4

Bruker APEXII area-detector diffractometer	2680 independent reflections
Radiation source: fine-focus sealed tube	2217 reflections with I > 2σ(I)
graphite	Rint = 0.075
ω scans	θmax = 27.4°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −6→5
Tmin = 0.787, Tmax = 0.858	k = −27→27
11341 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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ2(Fo2) + (0.0353P)2] where P = (Fo2 + 2Fc2)/3
2680 reflections	(Δ/σ)max = 0.001
196 parameters	Δρmax = 0.35 e Å−3
12 restraints	Δρmin = −0.32 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
Mn1	0.82965 (5)	0.166986 (13)	0.24426 (2)	0.02401 (10)
O1W	0.9758 (3)	0.21539 (7)	0.08980 (12)	0.0362 (3)
H1WA	1.082 (4)	0.1969 (8)	0.0482 (18)	0.043*
H1WB	1.035 (4)	0.2513 (6)	0.1101 (19)	0.043*
O1	0.5110 (2)	0.12706 (7)	1.11849 (10)	0.0319 (3)
O2	0.2636 (3)	0.15549 (6)	0.94224 (11)	0.0339 (3)
O2W	1.0809 (3)	0.08634 (6)	0.22875 (13)	0.0349 (3)
H2WA	1.016 (4)	0.0515 (7)	0.2020 (19)	0.042*
H2WB	1.223 (3)	0.0930 (9)	0.2031 (19)	0.042*
O3	0.2033 (3)	0.01801 (6)	0.84321 (11)	0.0344 (3)
O3W	0.6083 (3)	0.25579 (6)	0.26185 (11)	0.0338 (3)
H3WA	0.541 (4)	0.2760 (8)	0.1977 (11)	0.041*
H3WB	0.695 (4)	0.2819 (7)	0.3121 (13)	0.041*
O4W	1.1443 (3)	0.21688 (8)	0.36280 (12)	0.0450 (4)
H4WA	1.298 (2)	0.2228 (12)	0.3515 (18)	0.054*
H4WB	1.130 (4)	0.2130 (12)	0.4374 (11)	0.054*
O4	0.6810 (3)	0.12960 (7)	0.39922 (10)	0.0380 (3)
O5	0.8922 (3)	0.18553 (7)	0.55471 (11)	0.0458 (4)
N1	0.5354 (3)	0.08088 (7)	0.80195 (11)	0.0235 (3)
C1	0.6287 (4)	0.08637 (9)	0.93507 (14)	0.0259 (4)
H1A	0.8038	0.1044	0.9478	0.031*
H1B	0.6408	0.0445	0.9712	0.031*
C2	0.4524 (3)	0.12667 (8)	1.00127 (14)	0.0234 (4)
C3	0.3169 (4)	0.04332 (8)	0.76408 (15)	0.0255 (4)
C4	0.2408 (4)	0.03795 (9)	0.63301 (16)	0.0329 (4)
H4A	0.0989	0.0124	0.6020	0.039*
C5	0.3701 (4)	0.06907 (9)	0.55330 (15)	0.0306 (4)
H5A	0.3164	0.0644	0.4688	0.037*
C6	0.5855 (3)	0.10852 (8)	0.59683 (14)	0.0247 (4)
C7	0.6617 (3)	0.11259 (8)	0.72141 (14)	0.0246 (4)
H7A	0.8047	0.1379	0.7521	0.029*
C8	0.7325 (4)	0.14390 (8)	0.51148 (14)	0.0258 (4)

	U11	U22	U33	U12	U13	U23
Mn1	0.02227 (17)	0.03188 (17)	0.01840 (14)	−0.00270 (11)	0.00482 (10)	−0.00096 (10)
O1W	0.0419 (9)	0.0354 (7)	0.0353 (7)	−0.0012 (6)	0.0186 (6)	0.0025 (6)
O1	0.0263 (7)	0.0522 (8)	0.0173 (5)	−0.0076 (6)	0.0043 (5)	−0.0044 (5)
O2	0.0372 (8)	0.0405 (8)	0.0242 (6)	0.0071 (6)	0.0057 (5)	0.0040 (5)
O2W	0.0281 (7)	0.0323 (7)	0.0465 (8)	−0.0056 (6)	0.0126 (6)	−0.0034 (6)
O3	0.0410 (8)	0.0357 (7)	0.0280 (6)	−0.0135 (6)	0.0101 (6)	0.0031 (5)
O3W	0.0362 (8)	0.0342 (7)	0.0290 (6)	0.0054 (6)	−0.0006 (6)	−0.0050 (5)
O4W	0.0301 (8)	0.0731 (11)	0.0328 (7)	−0.0181 (8)	0.0082 (6)	−0.0135 (7)
O4	0.0428 (9)	0.0544 (9)	0.0186 (6)	−0.0152 (7)	0.0104 (5)	−0.0008 (6)
O5	0.0661 (11)	0.0483 (9)	0.0249 (6)	−0.0263 (8)	0.0134 (7)	−0.0039 (6)
N1	0.0253 (8)	0.0301 (8)	0.0154 (6)	−0.0033 (6)	0.0045 (5)	0.0001 (5)
C1	0.0252 (9)	0.0365 (10)	0.0157 (7)	−0.0036 (7)	0.0025 (6)	0.0026 (6)
C2	0.0234 (9)	0.0283 (9)	0.0188 (7)	−0.0087 (7)	0.0040 (6)	−0.0001 (6)
C3	0.0284 (10)	0.0255 (9)	0.0233 (8)	−0.0018 (7)	0.0059 (7)	0.0002 (6)
C4	0.0357 (11)	0.0380 (11)	0.0245 (8)	−0.0119 (9)	0.0037 (7)	−0.0043 (7)
C5	0.0340 (11)	0.0392 (10)	0.0183 (7)	−0.0023 (8)	0.0031 (7)	−0.0028 (7)
C6	0.0279 (10)	0.0274 (9)	0.0198 (7)	0.0021 (7)	0.0073 (7)	0.0009 (6)
C7	0.0242 (9)	0.0288 (9)	0.0218 (7)	−0.0032 (7)	0.0071 (7)	0.0004 (7)
C8	0.0304 (10)	0.0289 (9)	0.0194 (7)	0.0041 (8)	0.0072 (7)	0.0028 (7)

Mn1—O4	2.1265 (12)	O4W—H4WB	0.837 (9)
Mn1—O1i	2.1435 (12)	O4—C8	1.255 (2)
Mn1—O2W	2.1676 (14)	O5—C8	1.248 (2)
Mn1—O4W	2.1833 (14)	N1—C7	1.357 (2)
Mn1—O1W	2.2136 (12)	N1—C3	1.387 (2)
Mn1—O3W	2.2258 (13)	N1—C1	1.468 (2)
O1W—H1WA	0.862 (9)	C1—C2	1.515 (2)
O1W—H1WB	0.838 (9)	C1—H1A	0.9700
O1—C2	1.2734 (18)	C1—H1B	0.9700
O1—Mn1ii	2.1435 (12)	C3—C4	1.434 (2)
O2—C2	1.240 (2)	C4—C5	1.353 (2)
O2W—H2WA	0.844 (9)	C4—H4A	0.9300
O2W—H2WB	0.837 (9)	C5—C6	1.411 (3)
O3—C3	1.2438 (19)	C5—H5A	0.9300
O3W—H3WA	0.849 (9)	C6—C7	1.363 (2)
O3W—H3WB	0.854 (9)	C6—C8	1.497 (2)
O4W—H4WA	0.830 (9)	C7—H7A	0.9300
O4—Mn1—O1i	91.77 (5)	C7—N1—C1	119.59 (14)
O4—Mn1—O2W	93.71 (5)	C3—N1—C1	117.71 (13)
O1i—Mn1—O2W	92.51 (5)	N1—C1—C2	113.31 (14)
O4—Mn1—O4W	91.85 (5)	N1—C1—H1A	108.9
O1i—Mn1—O4W	174.12 (6)	C2—C1—H1A	108.9
O2W—Mn1—O4W	91.88 (6)	N1—C1—H1B	108.9
O4—Mn1—O1W	174.26 (5)	C2—C1—H1B	108.9
O1i—Mn1—O1W	90.54 (5)	H1A—C1—H1B	107.7
O2W—Mn1—O1W	91.44 (5)	O2—C2—O1	124.35 (16)
O4W—Mn1—O1W	85.44 (5)	O2—C2—C1	120.54 (14)
O4—Mn1—O3W	89.48 (5)	O1—C2—C1	115.09 (15)
O1i—Mn1—O3W	92.25 (5)	O3—C3—N1	119.24 (15)
O2W—Mn1—O3W	174.18 (5)	O3—C3—C4	125.59 (17)
O4W—Mn1—O3W	83.15 (6)	N1—C3—C4	115.16 (14)
O1W—Mn1—O3W	85.18 (5)	C5—C4—C3	121.71 (17)
Mn1—O1W—H1WA	121.2 (14)	C5—C4—H4A	119.1
Mn1—O1W—H1WB	111.9 (14)	C3—C4—H4A	119.1
H1WA—O1W—H1WB	108.4 (14)	C4—C5—C6	120.82 (16)
C2—O1—Mn1ii	133.39 (11)	C4—C5—H5A	119.6
Mn1—O2W—H2WA	120.7 (14)	C6—C5—H5A	119.6
Mn1—O2W—H2WB	117.2 (14)	C7—C6—C5	117.54 (15)
H2WA—O2W—H2WB	110.4 (14)	C7—C6—C8	120.12 (16)
Mn1—O3W—H3WA	120.1 (13)	C5—C6—C8	122.32 (14)
Mn1—O3W—H3WB	112.5 (14)	N1—C7—C6	122.01 (16)
H3WA—O3W—H3WB	108.1 (13)	N1—C7—H7A	119.0
Mn1—O4W—H4WA	128.3 (15)	C6—C7—H7A	119.0
Mn1—O4W—H4WB	111.3 (15)	O5—C8—O4	124.56 (15)
H4WA—O4W—H4WB	113.2 (15)	O5—C8—C6	119.06 (14)
C8—O4—Mn1	130.38 (12)	O4—C8—C6	116.37 (16)
C7—N1—C3	122.70 (14)
O1i—Mn1—O4—C8	−162.88 (17)	O3—C3—C4—C5	177.48 (19)
O2W—Mn1—O4—C8	104.49 (17)	N1—C3—C4—C5	−1.9 (3)
O4W—Mn1—O4—C8	12.48 (17)	C3—C4—C5—C6	−0.3 (3)
O1W—Mn1—O4—C8	−49.3 (6)	C4—C5—C6—C7	1.7 (3)
O3W—Mn1—O4—C8	−70.65 (17)	C4—C5—C6—C8	−179.72 (17)
C7—N1—C1—C2	106.33 (17)	C3—N1—C7—C6	−1.5 (3)
C3—N1—C1—C2	−73.06 (19)	C1—N1—C7—C6	179.13 (16)
Mn1ii—O1—C2—O2	−110.55 (19)	C5—C6—C7—N1	−0.8 (3)
Mn1ii—O1—C2—C1	70.8 (2)	C8—C6—C7—N1	−179.43 (15)
N1—C1—C2—O2	−5.9 (2)	Mn1—O4—C8—O5	−0.2 (3)
N1—C1—C2—O1	172.80 (14)	Mn1—O4—C8—C6	178.69 (12)
C7—N1—C3—O3	−176.60 (16)	C7—C6—C8—O5	−12.9 (3)
C1—N1—C3—O3	2.8 (2)	C5—C6—C8—O5	168.55 (18)
C7—N1—C3—C4	2.8 (2)	C7—C6—C8—O4	168.11 (17)
C1—N1—C3—C4	−177.83 (16)	C5—C6—C8—O4	−10.4 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2iii	0.86 (1)	1.83 (1)	2.6833 (18)	171 (2)
O1W—H1WA···O1iii	0.86 (1)	2.67 (2)	3.307 (2)	132.(2)
O1W—H1WB···O5iv	0.84 (1)	2.43 (2)	3.071 (2)	134.(2)
O2W—H2WA···O3v	0.84 (1)	1.88 (1)	2.7006 (19)	165.(2)
O2W—H2WB···O1iii	0.84 (1)	2.01 (1)	2.8249 (18)	165 (2)
O3W—H3WA···O5vi	0.85 (1)	1.83 (1)	2.6733 (18)	176.(2)
O3W—H3WB···O2iv	0.85 (1)	1.94 (1)	2.7550 (18)	159 (2)
O4W—H4WA···O3Wvii	0.83 (1)	2.13 (1)	2.911 (2)	158 (2)
O4W—H4WB···O5	0.84 (1)	2.00 (1)	2.7270 (18)	145 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O2i	0.86 (1)	1.83 (1)	2.6833 (18)	171 (2)
O1W—H1WA⋯O1i	0.86 (1)	2.67 (2)	3.307 (2)	132 (2)
O1W—H1WB⋯O5ii	0.84 (1)	2.43 (2)	3.071 (2)	134 (2)
O2W—H2WA⋯O3iii	0.84 (1)	1.88 (1)	2.7006 (19)	165 (2)
O2W—H2WB⋯O1i	0.84 (1)	2.01 (1)	2.8249 (18)	165 (2)
O3W—H3WA⋯O5iv	0.85 (1)	1.83 (1)	2.6733 (18)	176 (2)
O3W—H3WB⋯O2ii	0.85 (1)	1.94 (1)	2.7550 (18)	159 (2)
O4W—H4WA⋯O3Wv	0.83 (1)	2.13 (1)	2.911 (2)	158 (2)
O4W—H4WB⋯O5	0.84 (1)	2.00 (1)	2.7270 (18)	145 (2)

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