catena-Poly[[[diaqua­manganese(II)]-μ3-pyridine-2,3-dicarboxyl­ato-κ4N,O2:O3:O3′] dihydrate]

Du, Z.-X.; Li, J.-X.

doi:10.1107/S1600536808029413

metal-organic compounds

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ISSN: 2056-9890

Volume 64| Part 10| October 2008| Pages m1295-m1296

doi:10.1107/S1600536808029413

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catena-Poly[[[diaquamanganese(II)]-μ₃-pyridine-2,3-dicarboxylato-κ⁴N,O²:O³:O^3′] dihydrate]

Zhong-Xiang Du ^a ^* and Jun-Xia Li ^a

^aDepartment of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang, Henan 471022, People's Republic of China
^*Correspondence e-mail: dzx101012@126.com

(Received 4 September 2008; accepted 13 September 2008; online 20 September 2008)

In the title coordination polymer, {[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O}_n, the Mn^II ion is coordinated in a distorted octahedral environment by the O atoms of two water molecules, one N and one O atoms of the chelating pyridine-2,3-dicarboxylate (PDC) dianion, and two axial bridging carboxylate O atoms from two adjacent PDC ligands. The fully deprotonated PDC anion acts a μ₃-bridging ligand, establishing a chain structure along the a axis. These polymeric chains are connected into a three-dimensional framework via several intermolecular O—H⋯O hydrogen bonds.

Related literature

For related literature, see: Aghabozorg et al. (2007 ); Baruah et al. (2007 ); Drew et al. (1971 ); Ghoer & Youssef (1993 ); Kang et al. (2006 ); Li et al. (2006 ); Manteghi et al. (2007 ); Patrick et al. (2003 ); Sun et al. (2006 ); Takusagawa & Koetzle (1978 ); Turner & Batten (2007 ); Zhang & You (2003 ); Zhang et al. (2003 ).

Experimental

Crystal data

[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O
M_r = 292.11
Monoclinic, P 2₁ /c
a = 6.5719 (8) Å
b = 7.6703 (9) Å
c = 20.566 (3) Å
β = 93.3540 (10)°
V = 1034.9 (2) Å³
Z = 4
Mo Kα radiation
μ = 1.31 mm⁻¹
T = 291 (2) K
0.38 × 0.15 × 0.11 mm

Data collection

Bruker APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.639, T_max = 0.865
6428 measured reflections
1921 independent reflections
1774 reflections with I > 2σ(I)
R_int = 0.015

Refinement

R[F² > 2σ(F²)] = 0.035
wR(F²) = 0.095
S = 1.07
1921 reflections
154 parameters
3 restraints
H-atom parameters constrained
Δρ_max = 0.49 e Å⁻³
Δρ_min = −0.74 e Å⁻³

Table 1
Selected geometric parameters (Å, °)

Mn1—O3	2.098 (3)
Mn1—O4	2.139 (3)
Mn1—O8ⁱ	2.144 (2)
Mn1—O5	2.160 (3)
Mn1—O6ⁱⁱ	2.242 (3)
Mn1—N1ⁱ	2.263 (3)

O3—Mn1—O4	96.07 (11)
O3—Mn1—O8ⁱ	168.80 (10)
O3—Mn1—O5	87.98 (10)
O4—Mn1—O5	87.54 (10)
O8ⁱ—Mn1—O5	95.89 (9)
O3—Mn1—O6ⁱⁱ	84.63 (10)
O5—Mn1—O6ⁱⁱ	164.11 (10)
O4—Mn1—N1ⁱ	166.71 (11)
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x+1, y, z.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1W⋯O8	0.84	1.95	2.793 (4)	177
O1—H2W⋯O2ⁱⁱⁱ	0.84	2.09	2.845 (4)	149
O2—H4W⋯O6^iv	0.84	2.07	2.884 (4)	165
O2—H4W⋯O4^v	0.84	2.56	3.043 (4)	118
O2—H3W⋯O4^vi	0.85	1.94	2.788 (4)	180
O3—H5W⋯O7^iv	0.84	1.85	2.691 (4)	175
O3—H6W⋯O1^iv	0.85	1.92	2.730 (4)	159
O4—H8W⋯O1ⁱ	0.85	2.61	3.457 (4)	180
O4—H7W⋯O1^vii	0.84	1.86	2.691 (4)	168
O4—H8W⋯O2^vii	0.85	2.37	2.788 (4)	111
Symmetry codes: (i) -x+1, -y+2, -z+1; (iii) $[-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (iv) -x+1, -y+1, -z+1; (v) -x+2, -y+1, -z+1; (vi) $[x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ ; (vii) $[x, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ .

Data collection: APEX2 (Bruker, 2004 ); cell refinement: APEX2; data reduction: SAINT (Bruker, 2004); 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.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808029413/sg2261sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808029413/sg2261Isup2.hkl

checkCIF report

Comment top

Pyridine-2,3-dicarboxylic acid (H₂PDC), being a potential multidentate bridging ligand, has aroused considerable interests in recent decades and a number of metal complexes have been reported. In these complexes, pyridine-2,3-dicarboxylic acid is partly or fully deprotonated and shows diverse coordination modes, such as non-coordinate (Takusagawa & Koetzle, 1978; Manteghi et al., 2007), monodentate (Drew et al., 1971; Ghoer & Youssef, 1993; Patrick et al., 2003; Baruah et al., 2007), µ₂-bridging (Zhang et al., 2003; Aghabozorg et al., 2007; Sun et al., 2006; Turner & Batten, 2007; Kang et al., 2006), µ₃-bridging (Zhang & You, 2003; Li et al., 2006). Here we describe another new compound in which the PDC is µ₃-bridging, (I),(Fig. 1).

Complex (I) is composed of {[Mn(C₇H₃NO₄)(H₂O)₂].2H₂O}_n units, in which the Mn^II ion is six-coordinated in a distorted octahedral geometry (Table 1) formed by two coordinated water molecules, one N and one O atoms of a PDC dianion and two different carboxylate O atoms in the axial position from another two adjacent PDC ligands. The deprotonated PDC are µ₃-bridging ligands and they join the neighbouring Mn^II ions to form this one-dimensional linear chain structure along a axis. This kind of µ₃-bridging mode is different from that have been published (Zhang & You, 2003; Li et al., 2006) as in this paper one bridging carboxylate O atom only links one metal ions, while in the latter one bridging carboxylate O atom simultaneously links two metal ions,respectively.

The carboxylate O atoms of PDC dianion and coordinate and non coordinated water molecules are all involved in rich O—H···O intermolecular hydrogen bonds (Table 2) and they connect polymetric chains into a three-dimensional framework (Fig. 2).

Related literature top

For related literature, see: Aghabozorg et al. (2007); Baruah et al. (2007); Drew et al. (1971); Ghoer & Youssef (1993); Kang et al. (2006); Li et al. (2006); Manteghi et al. (2007); Patrick et al. (2003); Sun et al. (2006); Takusagawa & Koetzle (1978); Turner & Batten (2007); Zhang & You (2003); Zhang et al. (2003).

Experimental top

The ligand H₂PDC (1 mmol, 0.17 g) and NaOH (2 mmol, 0.08 g) were dissolved in water and methanol mixed solvent (20 ml, v/v 1:1). To this solution, Mn(CH₃COO)₂.4H₂O (1 mmol, 0.25 g) was added and the resulting mixture was stirred and refluxed at 343 K for 5 h, then cooled to room temperature. After filtration and evaporation in air for a week, pink block-shaped crystals were obtained in a yield of 37%. Analysis, found (%): C, 28.70; H, 3.80; N, 4.71. C₇H₁₁Mn N O₈ requires (%): C,28.75; H,3.76; N,4.79. (CCDC number 668395)

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2 (Bruker, 2004); data reduction: SAINT (Bruker, 2004); 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 (Sheldrick, 2008).

Figures top

	Fig. 1. The structure of the building unit of the one-dimensional of (I), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. Uncoordinate water molecules and H atoms on C atoms have been omitted. [Symmetry codes: (A) 2 - x, 2 - y, 1 - z; (B) 1 - x, 2 - y, 1 - z; (C) -1 + x, y, z.]
	Fig. 2. The crystal packing of (I), showing hydrogen bonds as dashed lines. For the sake of clarity, H atoms on C atoms have been omitted.

catena-Poly[[[diaquamanganese(II)]-µ₃-pyridine-2,3-dicarboxylato- κ⁴N,O²:O³:O^3'] dihydrate] top

Crystal data top

[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O	F(000) = 596
M_r = 292.11	D_x = 1.875 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 4039 reflections
a = 6.5719 (8) Å	θ = 2.8–28.1°
b = 7.6703 (9) Å	µ = 1.31 mm⁻¹
c = 20.566 (3) Å	T = 291 K
β = 93.354 (1)°	Block, pink
V = 1034.9 (2) Å³	0.38 × 0.15 × 0.11 mm
Z = 4

Data collection top

Bruker APEXII CCD area-detector diffractometer	1921 independent reflections
Radiation source: fine-focus sealed tube	1774 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.015
ϕ and ω scans	θ_max = 25.5°, θ_min = 2.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→7
T_min = 0.640, T_max = 0.865	k = −9→9
6428 measured reflections	l = −23→24

Refinement top

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.095	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.042P)² + 2.0761P] where P = (F_o² + 2F_c²)/3
1921 reflections	(Δ/σ)_max = 0.001
154 parameters	Δρ_max = 0.49 e Å⁻³
3 restraints	Δρ_min = −0.74 e Å⁻³

Crystal data top

[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O	V = 1034.9 (2) Å³
M_r = 292.11	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 6.5719 (8) Å	µ = 1.31 mm⁻¹
b = 7.6703 (9) Å	T = 291 K
c = 20.566 (3) Å	0.38 × 0.15 × 0.11 mm
β = 93.354 (1)°

Data collection top

Bruker APEXII CCD area-detector diffractometer	1921 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1774 reflections with I > 2σ(I)
T_min = 0.640, T_max = 0.865	R_int = 0.015
6428 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	3 restraints
wR(F²) = 0.095	H-atom parameters constrained
S = 1.07	Δρ_max = 0.49 e Å⁻³
1921 reflections	Δρ_min = −0.74 e Å⁻³
154 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Mn1	0.69176 (6)	0.76827 (6)	0.38821 (2)	0.01743 (17)
O1	0.3592 (5)	0.7546 (3)	0.70493 (14)	0.0449 (7)
H1W	0.3455	0.8191	0.6719	0.067*
H2W	0.2695	0.7814	0.7307	0.067*
O2	0.9617 (5)	0.4500 (4)	0.74324 (14)	0.0543 (8)
H3W	0.8800	0.5269	0.7561	0.081*
H4W	0.9878	0.3937	0.7099	0.081*
O3	0.7081 (4)	0.4951 (3)	0.38849 (13)	0.0437 (7)
H5W	0.7244	0.4234	0.4193	0.066*
H6W	0.6950	0.4383	0.3532	0.066*
O4	0.6927 (4)	0.7979 (4)	0.28481 (13)	0.0420 (6)
H7W	0.5997	0.7749	0.2562	0.063*
H8W	0.6803	0.9080	0.2873	0.063*
O5	0.3643 (4)	0.7440 (3)	0.37627 (14)	0.0374 (6)
O6	0.0271 (4)	0.7556 (3)	0.37392 (13)	0.0362 (6)
O7	0.2349 (5)	0.7489 (3)	0.51820 (13)	0.0393 (6)
O8	0.3057 (4)	0.9571 (3)	0.59238 (11)	0.0313 (5)
N1	0.2620 (4)	1.2081 (4)	0.50222 (14)	0.0272 (6)
C1	0.2629 (5)	0.9023 (4)	0.53482 (15)	0.0251 (7)
C2	0.2440 (4)	1.0408 (4)	0.48204 (15)	0.0234 (6)
C3	0.2117 (5)	1.0010 (4)	0.41594 (16)	0.0257 (7)
C4	0.1928 (4)	1.1277 (4)	0.37076 (14)	0.0212 (6)
H4	0.1690	1.1020	0.3268	0.025*
C5	0.2096 (6)	1.2911 (5)	0.39172 (18)	0.0374 (9)
H5	0.1971	1.3810	0.3614	0.045*
C6	0.2452 (6)	1.3332 (5)	0.45735 (17)	0.0331 (8)
H6	0.2574	1.4495	0.4699	0.040*
C7	0.2003 (5)	0.8171 (5)	0.38797 (15)	0.0255 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mn1	0.0193 (3)	0.0159 (3)	0.0170 (3)	−0.00007 (16)	0.00015 (17)	−0.00174 (16)
O1	0.0536 (18)	0.0450 (16)	0.0354 (15)	0.0076 (13)	−0.0033 (13)	0.0040 (12)
O2	0.0584 (19)	0.0623 (19)	0.0426 (16)	0.0277 (16)	0.0062 (13)	−0.0098 (14)
O3	0.0653 (19)	0.0273 (13)	0.0376 (15)	−0.0005 (12)	−0.0048 (13)	0.0011 (11)
O4	0.0416 (15)	0.0498 (16)	0.0339 (14)	−0.0068 (13)	−0.0048 (11)	0.0014 (12)
O5	0.0277 (13)	0.0371 (14)	0.0475 (16)	0.0024 (10)	0.0035 (11)	−0.0113 (11)
O6	0.0259 (13)	0.0410 (15)	0.0413 (15)	−0.0027 (10)	−0.0015 (11)	−0.0103 (11)
O7	0.0592 (18)	0.0225 (13)	0.0353 (14)	−0.0028 (11)	−0.0030 (13)	0.0002 (10)
O8	0.0405 (14)	0.0286 (12)	0.0242 (12)	0.0002 (10)	−0.0024 (10)	0.0017 (10)
N1	0.0272 (14)	0.0247 (13)	0.0297 (15)	0.0008 (11)	0.0024 (11)	−0.0001 (11)
C1	0.0223 (16)	0.0250 (16)	0.0279 (16)	0.0009 (12)	0.0010 (12)	−0.0004 (13)
C2	0.0182 (15)	0.0249 (16)	0.0273 (16)	0.0004 (12)	0.0016 (12)	0.0000 (13)
C3	0.0183 (15)	0.0292 (17)	0.0298 (17)	−0.0003 (12)	0.0016 (12)	−0.0001 (13)
C4	0.0262 (16)	0.0241 (15)	0.0133 (13)	0.0011 (12)	−0.0004 (11)	0.0015 (11)
C5	0.046 (2)	0.0328 (19)	0.033 (2)	0.0036 (16)	0.0031 (16)	0.0099 (15)
C6	0.043 (2)	0.0233 (16)	0.0325 (18)	−0.0003 (14)	0.0019 (15)	0.0017 (14)
C7	0.0232 (17)	0.0311 (17)	0.0220 (15)	0.0000 (13)	0.0002 (12)	−0.0007 (13)

Geometric parameters (Å, º) top

Mn1—O3	2.098 (3)	O6—Mn1ⁱⁱⁱ	2.243 (2)
Mn1—O4	2.139 (3)	O7—C1	1.236 (4)
Mn1—O8ⁱ	2.144 (2)	O8—C1	1.272 (4)
Mn1—O5	2.160 (3)	O8—Mn1ⁱ	2.144 (2)
Mn1—O6ⁱⁱ	2.242 (3)	N1—C6	1.332 (4)
Mn1—N1ⁱ	2.263 (3)	N1—C2	1.352 (4)
O1—H1W	0.8416	N1—Mn1ⁱ	2.263 (3)
O1—H2W	0.8409	C1—C2	1.519 (4)
O2—H3W	0.8502	C2—C3	1.397 (4)
O2—H4W	0.8369	C3—C4	1.346 (4)
O3—H5W	0.8410	C3—C7	1.523 (5)
O3—H6W	0.8474	C4—C5	1.327 (5)
O4—H7W	0.8414	C4—H4	0.9300
O4—H8W	0.8497	C5—C6	1.394 (5)
O5—C7	1.250 (4)	C5—H5	0.9300
O6—C7	1.250 (4)	C6—H6	0.9300

O3—Mn1—O4	96.07 (11)	C1—O8—Mn1ⁱ	119.8 (2)
O3—Mn1—O8ⁱ	168.80 (10)	C6—N1—C2	118.0 (3)
O4—Mn1—O8ⁱ	94.60 (10)	C6—N1—Mn1ⁱ	129.3 (2)
O3—Mn1—O5	87.98 (10)	C2—N1—Mn1ⁱ	112.7 (2)
O4—Mn1—O5	87.54 (10)	O7—C1—O8	126.4 (3)
O8ⁱ—Mn1—O5	95.89 (9)	O7—C1—C2	117.6 (3)
O3—Mn1—O6ⁱⁱ	84.63 (10)	O8—C1—C2	116.0 (3)
O4—Mn1—O6ⁱⁱ	79.30 (10)	N1—C2—C3	120.8 (3)
O8ⁱ—Mn1—O6ⁱⁱ	94.02 (9)	N1—C2—C1	116.3 (3)
O5—Mn1—O6ⁱⁱ	164.11 (10)	C3—C2—C1	122.9 (3)
O3—Mn1—N1ⁱ	94.21 (10)	C4—C3—C2	121.1 (3)
O4—Mn1—N1ⁱ	166.71 (11)	C4—C3—C7	114.1 (3)
O8ⁱ—Mn1—N1ⁱ	74.75 (9)	C2—C3—C7	124.8 (3)
O5—Mn1—N1ⁱ	101.24 (10)	C5—C4—C3	117.1 (3)
O6ⁱⁱ—Mn1—N1ⁱ	93.33 (10)	C5—C4—H4	121.5
H1W—O1—H2W	108.6	C3—C4—H4	121.5
H3W—O2—H4W	140.9	C4—C5—C6	122.6 (3)
Mn1—O3—H5W	131.3	C4—C5—H5	118.7
Mn1—O3—H6W	120.6	C6—C5—H5	118.7
H5W—O3—H6W	108.1	N1—C6—C5	120.4 (3)
Mn1—O4—H7W	128.9	N1—C6—H6	119.8
Mn1—O4—H8W	92.3	C5—C6—H6	119.8
H7W—O4—H8W	100.4	O6—C7—O5	124.7 (3)
C7—O5—Mn1	143.5 (2)	O6—C7—C3	117.4 (3)
C7—O6—Mn1ⁱⁱⁱ	147.3 (2)	O5—C7—C3	117.6 (3)

O3—Mn1—O5—C7	151.0 (4)	N1—C2—C3—C7	176.7 (3)
O4—Mn1—O5—C7	−112.9 (4)	C1—C2—C3—C7	−2.7 (5)
O8ⁱ—Mn1—O5—C7	−18.5 (4)	C2—C3—C4—C5	1.1 (5)
O6ⁱⁱ—Mn1—O5—C7	−146.8 (4)	C7—C3—C4—C5	−177.4 (3)
N1ⁱ—Mn1—O5—C7	57.1 (4)	C3—C4—C5—C6	0.0 (5)
Mn1ⁱ—O8—C1—O7	−171.8 (3)	C2—N1—C6—C5	0.2 (5)
Mn1ⁱ—O8—C1—C2	7.9 (4)	Mn1ⁱ—N1—C6—C5	−177.7 (3)
C6—N1—C2—C3	0.9 (5)	C4—C5—C6—N1	−0.7 (6)
Mn1ⁱ—N1—C2—C3	179.1 (2)	Mn1ⁱⁱⁱ—O6—C7—O5	165.6 (3)
C6—N1—C2—C1	−179.7 (3)	Mn1ⁱⁱⁱ—O6—C7—C3	−20.0 (6)
Mn1ⁱ—N1—C2—C1	−1.4 (3)	Mn1—O5—C7—O6	−177.6 (3)
O7—C1—C2—N1	175.7 (3)	Mn1—O5—C7—C3	8.0 (6)
O8—C1—C2—N1	−4.0 (4)	C4—C3—C7—O6	−81.4 (4)
O7—C1—C2—C3	−4.8 (5)	C2—C3—C7—O6	100.2 (4)
O8—C1—C2—C3	175.5 (3)	C4—C3—C7—O5	93.4 (4)
N1—C2—C3—C4	−1.6 (5)	C2—C3—C7—O5	−85.0 (4)
C1—C2—C3—C4	179.0 (3)

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x+1, y, z; (iii) x−1, y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O8	0.84	1.95	2.793 (4)	177
O1—H2W···O2^iv	0.84	2.09	2.845 (4)	149
O2—H4W···O6^v	0.84	2.07	2.884 (4)	165
O2—H4W···O4^vi	0.84	2.56	3.043 (4)	118
O2—H3W···O4^vii	0.85	1.94	2.788 (4)	180
O3—H5W···O7^v	0.84	1.85	2.691 (4)	175
O3—H6W···O1^v	0.85	1.92	2.730 (4)	159
O4—H8W···O1ⁱ	0.85	2.61	3.457 (4)	180
O4—H7W···O1^viii	0.84	1.86	2.691 (4)	168
O4—H8W···O2^viii	0.85	2.37	2.788 (4)	111

Symmetry codes: (i) −x+1, −y+2, −z+1; (iv) −x+1, y+1/2, −z+3/2; (v) −x+1, −y+1, −z+1; (vi) −x+2, −y+1, −z+1; (vii) x, −y+3/2, z+1/2; (viii) x, −y+3/2, z−1/2.

Experimental details

Crystal data
Chemical formula	[Mn(C₇H₃NO₄)(H₂O)₂]·2H₂O
M_r	292.11
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	291
a, b, c (Å)	6.5719 (8), 7.6703 (9), 20.566 (3)
β (°)	93.354 (1)
V (Å³)	1034.9 (2)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.31
Crystal size (mm)	0.38 × 0.15 × 0.11

Data collection
Diffractometer	Bruker APEXII CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.640, 0.865
No. of measured, independent and observed [I > 2σ(I)] reflections	6428, 1921, 1774
R_int	0.015
(sin θ/λ)_max (Å⁻¹)	0.605

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.035, 0.095, 1.07
No. of reflections	1921
No. of parameters	154
No. of restraints	3
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.49, −0.74

Computer programs: APEX2 (Bruker, 2004), SAINT (Bruker, 2004), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top

Mn1—O3	2.098 (3)	Mn1—O5	2.160 (3)
Mn1—O4	2.139 (3)	Mn1—O6ⁱⁱ	2.242 (3)
Mn1—O8ⁱ	2.144 (2)	Mn1—N1ⁱ	2.263 (3)

O3—Mn1—O4	96.07 (11)	O8ⁱ—Mn1—O5	95.89 (9)
O3—Mn1—O8ⁱ	168.80 (10)	O3—Mn1—O6ⁱⁱ	84.63 (10)
O3—Mn1—O5	87.98 (10)	O5—Mn1—O6ⁱⁱ	164.11 (10)
O4—Mn1—O5	87.54 (10)	O4—Mn1—N1ⁱ	166.71 (11)

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x+1, y, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O8	0.84	1.95	2.793 (4)	176.6
O1—H2W···O2ⁱⁱⁱ	0.84	2.09	2.845 (4)	149.4
O2—H4W···O6^iv	0.84	2.07	2.884 (4)	165.4
O2—H4W···O4^v	0.84	2.56	3.043 (4)	117.9
O2—H3W···O4^vi	0.85	1.94	2.788 (4)	179.7
O3—H5W···O7^iv	0.84	1.85	2.691 (4)	175.1
O3—H6W···O1^iv	0.85	1.92	2.730 (4)	159.2
O4—H8W···O1ⁱ	0.85	2.61	3.457 (4)	179.8
O4—H7W···O1^vii	0.84	1.86	2.691 (4)	168.2
O4—H8W···O2^vii	0.85	2.37	2.788 (4)	110.7

Symmetry codes: (i) −x+1, −y+2, −z+1; (iii) −x+1, y+1/2, −z+3/2; (iv) −x+1, −y+1, −z+1; (v) −x+2, −y+1, −z+1; (vi) x, −y+3/2, z+1/2; (vii) x, −y+3/2, z−1/2.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (grant No. 20471026) and the Natural Science Foundation of Henan Province (grant No. 0311021200).

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