Tetra-aqua-bis-[4-(4H-1,2,4-triazol-4-yl)benzoato-κN]manganese(II) deca-hydrate.

In the title compound, [Mn(C(9)H(6)N(3)O(2))(2)(H(2)O)(4)]·10H(2)O, the Mn(II) ion is coordinated by two N atoms from two 4-(4H-1,2,4-triazol-4-yl)benzoate ligands and four water mol-ecules in a distorted octa-hedral geometry. The Mn(II) ion and two coordinated water mol-ecules lie on a twofold rotation axis. The water mol-ecules are involved in O-H⋯N and O-H⋯O hydrogen bonds with the triazole N atoms and carboxyl-ate O atoms, yielding a three-dimensional supra-molecular network. π-π inter-actions between the benzene rings [centroid-centroid distance = 3.836 (9) Å] are observed.

Related literature

For general background to the applications of coordination polymers, see: Guo et al. (2009 ▶); Wang et al. (2009 ▶); Zang et al. (2006 ▶). For a related structure, see: Wang (2011 ▶).

Experimental

Crystal data

[Mn(C9H6N3O2)2(H2O)4]·10H2O

M = 683.50

Monoclinic,

a = 25.9966 (13) Å

b = 7.9393 (4) Å

c = 16.8495 (9) Å

β = 112.214 (1)°

V = 3219.5 (3) Å3

Z = 4

Mo Kα radiation

μ = 0.49 mm−1

T = 76 K

0.28 × 0.23 × 0.20 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.85, T max = 0.91

8592 measured reflections

3189 independent reflections

2760 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.073

S = 0.99

3189 reflections

238 parameters

14 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.27 e Å−3

Δρmin = −0.22 e Å−3

Data collection: SMART (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: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811025335/hy2445sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811025335/hy2445Isup2.hkl

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

[Mn(C9H6N3O2)2(H2O)4]·10H2O	F(000) = 1436
Mr = 683.50	Dx = 1.410 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3198 reflections
a = 25.9966 (13) Å	θ = 1.0–26.1°
b = 7.9393 (4) Å	µ = 0.49 mm−1
c = 16.8495 (9) Å	T = 76 K
β = 112.214 (1)°	Block, purple
V = 3219.5 (3) Å3	0.28 × 0.23 × 0.20 mm
Z = 4

Bruker APEX CCD diffractometer	3189 independent reflections
Radiation source: fine-focus sealed tube	2760 reflections with I > 2σ(I)
graphite	Rint = 0.023
φ and ω scans	θmax = 26.1°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −19→32
Tmin = 0.85, Tmax = 0.91	k = −8→9
8592 measured reflections	l = −20→20

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) = 0.073	H atoms treated by a mixture of independent and constrained refinement
S = 0.99	w = 1/[σ2(Fo2) + (0.036P)2 + 1.9266P] where P = (Fo2 + 2Fc2)/3
3189 reflections	(Δ/σ)max = 0.008
238 parameters	Δρmax = 0.27 e Å−3
14 restraints	Δρmin = −0.22 e Å−3

	x	y	z	Uiso*/Ueq
C1	0.12836 (6)	0.4382 (2)	0.87216 (9)	0.0226 (3)
H1	0.1368	0.4674	0.8237	0.027*
C2	0.13557 (6)	0.3880 (2)	1.00119 (10)	0.0263 (4)
H2	0.1504	0.3752	1.0617	0.032*
C3	0.22362 (6)	0.48018 (19)	0.98458 (9)	0.0195 (3)
C4	0.24336 (6)	0.5736 (2)	0.93267 (9)	0.0229 (3)
H4	0.2190	0.6071	0.8770	0.027*
C5	0.29901 (6)	0.6175 (2)	0.96291 (10)	0.0232 (3)
H5	0.3129	0.6801	0.9272	0.028*
C6	0.33496 (6)	0.57157 (18)	1.04481 (9)	0.0200 (3)
C7	0.31413 (6)	0.47742 (19)	1.09554 (9)	0.0229 (3)
H7	0.3383	0.4451	1.1515	0.027*
C8	0.25869 (6)	0.42984 (19)	1.06575 (10)	0.0231 (3)
H8	0.2450	0.3638	1.1005	0.028*
C9	0.39483 (6)	0.62809 (19)	1.07889 (10)	0.0210 (3)
N1	0.07926 (5)	0.39357 (16)	0.86873 (8)	0.0218 (3)
N2	0.08381 (5)	0.36106 (18)	0.95205 (8)	0.0266 (3)
N3	0.16569 (5)	0.43720 (16)	0.95412 (8)	0.0203 (3)
O1	0.42246 (4)	0.60776 (13)	1.15861 (7)	0.0245 (2)
O2	0.41384 (4)	0.69525 (16)	1.02887 (7)	0.0324 (3)
Mn1	0.0000	0.39602 (4)	0.7500	0.01689 (10)
O1W	0.05118 (5)	0.41965 (15)	0.67562 (7)	0.0284 (3)
H1A	0.0417 (8)	0.493 (2)	0.6382 (11)	0.043*
H1B	0.0664 (8)	0.341 (2)	0.6578 (12)	0.043*
O2W	0.0000	0.6681 (2)	0.7500	0.0256 (3)
H2A	0.0229 (7)	0.732 (2)	0.7865 (11)	0.038*
O3W	0.0000	0.1260 (2)	0.7500	0.0381 (4)
H3A	0.0248 (8)	0.065 (3)	0.7856 (12)	0.057*
O4W	0.02208 (5)	0.69006 (15)	0.56446 (7)	0.0278 (3)
H4A	−0.0110 (6)	0.724 (2)	0.5514 (12)	0.042*
H4B	0.0298 (8)	0.688 (3)	0.5212 (11)	0.042*
O5W	0.10937 (5)	0.17426 (16)	0.63970 (8)	0.0301 (3)
H5A	0.1048 (8)	0.174 (3)	0.5870 (10)	0.045*
H5B	0.1054 (9)	0.075 (2)	0.6528 (13)	0.045*
O6W	0.29468 (5)	0.16683 (18)	1.25059 (9)	0.0427 (3)
H6A	0.2976 (10)	0.062 (2)	1.2643 (15)	0.064*
H6B	0.3218 (8)	0.217 (3)	1.2862 (13)	0.064*
O7W	0.19555 (5)	0.32849 (17)	1.21048 (8)	0.0363 (3)
H7A	0.2252 (7)	0.272 (3)	1.2263 (14)	0.054*
H7B	0.1697 (8)	0.268 (3)	1.2113 (14)	0.054*
O8W	0.39715 (5)	0.64318 (16)	1.30252 (8)	0.0318 (3)
H8A	0.4037 (8)	0.640 (3)	1.2571 (11)	0.048*
H8B	0.4240 (7)	0.696 (3)	1.3407 (12)	0.048*

	U11	U22	U33	U12	U13	U23
C1	0.0166 (7)	0.0320 (8)	0.0177 (7)	−0.0016 (6)	0.0046 (6)	0.0000 (6)
C2	0.0190 (8)	0.0397 (9)	0.0194 (8)	−0.0045 (7)	0.0061 (6)	0.0039 (7)
C3	0.0131 (7)	0.0232 (8)	0.0205 (7)	−0.0022 (6)	0.0043 (6)	−0.0030 (6)
C4	0.0179 (7)	0.0326 (9)	0.0153 (7)	−0.0009 (6)	0.0030 (6)	0.0011 (6)
C5	0.0192 (8)	0.0307 (9)	0.0202 (8)	−0.0038 (6)	0.0081 (6)	0.0007 (6)
C6	0.0163 (7)	0.0214 (8)	0.0213 (7)	−0.0010 (6)	0.0059 (6)	−0.0036 (6)
C7	0.0181 (7)	0.0271 (8)	0.0187 (7)	−0.0005 (6)	0.0015 (6)	0.0020 (6)
C8	0.0197 (8)	0.0272 (8)	0.0208 (8)	−0.0035 (6)	0.0059 (6)	0.0049 (6)
C9	0.0171 (7)	0.0219 (8)	0.0232 (8)	−0.0008 (6)	0.0065 (6)	−0.0032 (6)
N1	0.0169 (6)	0.0286 (7)	0.0188 (6)	−0.0017 (5)	0.0055 (5)	0.0004 (5)
N2	0.0180 (6)	0.0403 (8)	0.0199 (7)	−0.0037 (6)	0.0054 (5)	0.0032 (6)
N3	0.0145 (6)	0.0272 (7)	0.0174 (6)	−0.0024 (5)	0.0040 (5)	0.0001 (5)
O1	0.0164 (5)	0.0294 (6)	0.0218 (6)	−0.0021 (4)	0.0005 (4)	−0.0002 (5)
O2	0.0201 (6)	0.0497 (8)	0.0257 (6)	−0.0113 (5)	0.0070 (5)	−0.0001 (5)
Mn1	0.01246 (16)	0.01903 (17)	0.01757 (17)	0.000	0.00386 (12)	0.000
O1W	0.0300 (6)	0.0310 (7)	0.0296 (6)	0.0080 (5)	0.0173 (5)	0.0054 (5)
O2W	0.0204 (8)	0.0201 (8)	0.0269 (9)	0.000	−0.0017 (7)	0.000
O3W	0.0310 (10)	0.0205 (9)	0.0420 (11)	0.000	−0.0100 (8)	0.000
O4W	0.0209 (6)	0.0408 (7)	0.0226 (6)	0.0057 (5)	0.0092 (5)	0.0024 (5)
O5W	0.0345 (7)	0.0308 (6)	0.0286 (6)	0.0019 (5)	0.0161 (5)	−0.0011 (5)
O6W	0.0335 (7)	0.0381 (8)	0.0489 (9)	−0.0018 (6)	0.0070 (6)	−0.0009 (7)
O7W	0.0291 (7)	0.0362 (7)	0.0402 (7)	−0.0020 (6)	0.0092 (6)	0.0045 (6)
O8W	0.0277 (7)	0.0374 (7)	0.0319 (7)	−0.0053 (5)	0.0131 (5)	−0.0047 (6)

C1—N1	1.3049 (19)	N1—N2	1.3877 (17)
C1—N3	1.3549 (19)	Mn1—N1	2.2652 (12)
C1—H1	0.9500	Mn1—O3W	2.1438 (17)
C2—N2	1.304 (2)	Mn1—O1W	2.1534 (11)
C2—N3	1.365 (2)	Mn1—O2W	2.1598 (16)
C2—H2	0.9500	O1W—H1A	0.82 (2)
C3—C4	1.385 (2)	O1W—H1B	0.85 (2)
C3—C8	1.385 (2)	O2W—H2A	0.84 (1)
C3—N3	1.4363 (18)	O3W—H3A	0.85 (2)
C4—C5	1.384 (2)	O4W—H4A	0.85 (2)
C4—H4	0.9500	O4W—H4B	0.82 (2)
C5—C6	1.391 (2)	O5W—H5A	0.85 (2)
C5—H5	0.9500	O5W—H5B	0.83 (2)
C6—C7	1.390 (2)	O6W—H6A	0.86 (2)
C6—C9	1.509 (2)	O6W—H6B	0.83 (2)
C7—C8	1.387 (2)	O7W—H7A	0.84 (2)
C7—H7	0.9500	O7W—H7B	0.83 (2)
C8—H8	0.9500	O8W—H8A	0.84 (2)
C9—O2	1.2466 (18)	O8W—H8B	0.86 (2)
C9—O1	1.2715 (18)
N1—C1—N3	110.81 (13)	C2—N2—N1	106.54 (12)
N1—C1—H1	124.6	C1—N3—C2	104.28 (12)
N3—C1—H1	124.6	C1—N3—C3	127.81 (12)
N2—C2—N3	111.04 (14)	C2—N3—C3	127.91 (13)
N2—C2—H2	124.5	O3W—Mn1—O1W	95.00 (3)
N3—C2—H2	124.5	O3W—Mn1—O1Wi	95.00 (3)
C4—C3—C8	121.02 (13)	O1W—Mn1—O1Wi	170.01 (7)
C4—C3—N3	119.36 (13)	O3W—Mn1—O2W	180.000 (1)
C8—C3—N3	119.61 (13)	O1W—Mn1—O2W	85.00 (3)
C5—C4—C3	119.19 (14)	O1Wi—Mn1—O2W	85.00 (3)
C5—C4—H4	120.4	O3W—Mn1—N1	89.51 (3)
C3—C4—H4	120.4	O1W—Mn1—N1	87.64 (4)
C4—C5—C6	121.04 (14)	O1Wi—Mn1—N1	92.44 (4)
C4—C5—H5	119.5	O2W—Mn1—N1	90.49 (3)
C6—C5—H5	119.5	O3W—Mn1—N1i	89.51 (3)
C7—C6—C5	118.62 (13)	O1W—Mn1—N1i	92.44 (4)
C7—C6—C9	120.75 (13)	O1Wi—Mn1—N1i	87.64 (4)
C5—C6—C9	120.59 (13)	O2W—Mn1—N1i	90.49 (3)
C8—C7—C6	121.12 (14)	N1—Mn1—N1i	179.02 (7)
C8—C7—H7	119.4	Mn1—O1W—H1A	115.8 (14)
C6—C7—H7	119.4	Mn1—O1W—H1B	127.7 (14)
C3—C8—C7	118.98 (14)	H1A—O1W—H1B	107.0 (19)
C3—C8—H8	120.5	Mn1—O2W—H2A	127.0 (13)
C7—C8—H8	120.5	Mn1—O3W—H3A	125.0 (15)
O2—C9—O1	123.96 (14)	H4A—O4W—H4B	109.8 (19)
O2—C9—C6	119.03 (13)	H5A—O5W—H5B	107 (2)
O1—C9—C6	116.98 (13)	H6A—O6W—H6B	108 (2)
C1—N1—N2	107.33 (12)	H7A—O7W—H7B	110 (2)
C1—N1—Mn1	125.78 (10)	H8A—O8W—H8B	108 (2)
N2—N1—Mn1	126.61 (9)
C8—C3—C4—C5	−0.3 (2)	Mn1—N1—N2—C2	−174.12 (11)
N3—C3—C4—C5	178.76 (14)	N1—C1—N3—C2	0.07 (18)
C3—C4—C5—C6	−1.0 (2)	N1—C1—N3—C3	−179.24 (14)
C4—C5—C6—C7	1.2 (2)	N2—C2—N3—C1	−0.05 (18)
C4—C5—C6—C9	−176.69 (14)	N2—C2—N3—C3	179.26 (14)
C5—C6—C7—C8	−0.1 (2)	C4—C3—N3—C1	18.3 (2)
C9—C6—C7—C8	177.78 (14)	C8—C3—N3—C1	−162.65 (15)
C4—C3—C8—C7	1.3 (2)	C4—C3—N3—C2	−160.86 (16)
N3—C3—C8—C7	−177.70 (14)	C8—C3—N3—C2	18.2 (2)
C6—C7—C8—C3	−1.2 (2)	C1—N1—Mn1—O3W	109.92 (13)
C7—C6—C9—O2	171.81 (15)	N2—N1—Mn1—O3W	−76.98 (12)
C5—C6—C9—O2	−10.4 (2)	C1—N1—Mn1—O1W	14.90 (13)
C7—C6—C9—O1	−10.1 (2)	N2—N1—Mn1—O1W	−172.00 (12)
C5—C6—C9—O1	167.71 (14)	C1—N1—Mn1—O1Wi	−155.10 (13)
N3—C1—N1—N2	−0.06 (18)	N2—N1—Mn1—O1Wi	18.00 (12)
N3—C1—N1—Mn1	174.15 (10)	C1—N1—Mn1—O2W	−70.08 (13)
N3—C2—N2—N1	0.02 (19)	N2—N1—Mn1—O2W	103.02 (12)
C1—N1—N2—C2	0.02 (17)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O4W	0.82 (2)	1.94 (2)	2.7602 (17)	171 (2)
O1W—H1B···O5W	0.85 (2)	1.83 (2)	2.6724 (16)	169 (2)
O2W—H2A···O1ii	0.84 (1)	1.87 (1)	2.6936 (15)	164 (2)
O3W—H3A···O1iii	0.85 (2)	1.91 (2)	2.7445 (15)	166 (2)
O4W—H4A···O2iv	0.85 (2)	1.95 (2)	2.7985 (15)	176 (2)
O4W—H4B···N2v	0.82 (2)	2.17 (2)	2.9369 (17)	154 (2)
O5W—H5A···O2vi	0.85 (2)	1.83 (2)	2.6765 (16)	171 (2)
O5W—H5B···O8Wiii	0.83 (2)	1.90 (2)	2.7299 (18)	172 (2)
O6W—H6A···O7Wvii	0.86 (2)	1.89 (2)	2.754 (2)	177 (2)
O6W—H6B···O5Wiii	0.83 (2)	1.95 (2)	2.7828 (18)	173 (2)
O7W—H7A···O6W	0.84 (2)	1.89 (2)	2.7256 (19)	171 (2)
O7W—H7B···O8Wvii	0.83 (2)	1.94 (2)	2.7605 (18)	171 (2)
O8W—H8A···O1	0.84 (2)	1.92 (2)	2.7564 (16)	173 (2)
O8W—H8B···O4Wii	0.86 (2)	1.91 (2)	2.7616 (17)	172 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1A⋯O4W	0.82 (2)	1.94 (2)	2.7602 (17)	171 (2)
O1W—H1B⋯O5W	0.85 (2)	1.83 (2)	2.6724 (16)	169 (2)
O2W—H2A⋯O1i	0.84 (1)	1.87 (1)	2.6936 (15)	164 (2)
O3W—H3A⋯O1ii	0.85 (2)	1.91 (2)	2.7445 (15)	166 (2)
O4W—H4A⋯O2iii	0.85 (2)	1.95 (2)	2.7985 (15)	176 (2)
O4W—H4B⋯N2iv	0.82 (2)	2.17 (2)	2.9369 (17)	154 (2)
O5W—H5A⋯O2v	0.85 (2)	1.83 (2)	2.6765 (16)	171 (2)
O5W—H5B⋯O8Wii	0.83 (2)	1.90 (2)	2.7299 (18)	172 (2)
O6W—H6A⋯O7Wvi	0.86 (2)	1.89 (2)	2.754 (2)	177 (2)
O6W—H6B⋯O5Wii	0.83 (2)	1.95 (2)	2.7828 (18)	173 (2)
O7W—H7A⋯O6W	0.84 (2)	1.89 (2)	2.7256 (19)	171 (2)
O7W—H7B⋯O8Wvi	0.83 (2)	1.94 (2)	2.7605 (18)	171 (2)
O8W—H8A⋯O1	0.84 (2)	1.92 (2)	2.7564 (16)	173 (2)
O8W—H8B⋯O4Wi	0.86 (2)	1.91 (2)	2.7616 (17)	172 (2)

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