catena-Poly[manganese(II)-(μ(2)-3,5-di-2-pyridyl-1,2,4-triazol-ato)-μ(2)-formato].

Owing to the presence of crystallographic twofold rotation axes (site symmetry 2, Wyckoff letters e and f), the asymmetric unit of the title compound, [Mn(C(12)H(8)N(5))(CHO(2))](n), contains one-half of an Mn(II) cation, one-half of a bpt anion (Hbpt is 3,5-di-2-pyridyl-4H-1,2,4-triazole) and one-half of a formate anion. The bpt and formate ligands occupy the same C(2) symmetry, while the Mn(II) ion resides on another crystallographic twofold rotation axis. Each bpt ligand acts as a cis-bis-chelate to ligate two Mn(II) ions into a one-dimensional chain running along the crystallographic 4(1) screw axis. Adjacent Mn(II) ions are further bridged by a μ(2)-formate ligand, completing the distorted octa-hedral coordination geometry of the cation.

Related literature

For related literature, see: Zhang (2005 ▶); Chen & Tong (2007 ▶). For related structures, see: Cheng et al. (2007a ▶,b ▶).

Experimental

Crystal data

[Mn(C12H8N5)(CHO2)]

M = 322.20

Tetragonal,

a = 19.124 (5) Å

c = 14.9120 (4) Å

V = 5454 (2) Å3

Z = 16

Mo Kα radiation

μ = 0.98 mm−1

T = 293 (2) K

0.15 × 0.09 × 0.06 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2000 ▶) T min = 0.867, T max = 0.944

14412 measured reflections

1346 independent reflections

1225 reflections with I > 2σ(I)

R int = 0.054

Refinement

R[F 2 > 2σ(F 2)] = 0.055

wR(F 2) = 0.121

S = 1.09

1346 reflections

97 parameters

H-atom parameters constrained

Δρmax = 0.39 e Å−3

Δρmin = −0.37 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); 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 datablocks I, global. DOI: 10.1107/S160053680802299X/si2099sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680802299X/si2099Isup2.hkl

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

[Mn(C12H8N5)(CHO2)]	Z = 16
Mr = 322.20	F000 = 2608
Tetragonal, I41/acd	Dx = 1.570 Mg m−3
Hall symbol: -I 4bd 2c	Mo Kα radiation λ = 0.71073 Å
a = 19.124 (5) Å	Cell parameters from 810 reflections
b = 19.124 (5) Å	θ = 2.5–28.0º
c = 14.9120 (4) Å	µ = 0.98 mm−1
α = 90º	T = 293 (2) K
β = 90º	Needle-like, yellow
γ = 90º	0.15 × 0.09 × 0.06 mm
V = 5454 (2) Å3

Bruker APEX CCD diffractometer	1346 independent reflections
Radiation source: fine-focus sealed tube	1225 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.054
T = 293(2) K	θmax = 26.0º
φ and ω scans	θmin = 2.1º
Absorption correction: multi-scan(SADABS; Sheldrick, 2000)	h = −23→18
Tmin = 0.867, Tmax = 0.944	k = −23→23
14412 measured reflections	l = −18→17

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)] = 0.055	H-atom parameters constrained
wR(F2) = 0.121	w = 1/[σ2(Fo2) + (0.0491P)2 + 25.4234P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
1346 reflections	Δρmax = 0.39 e Å−3
97 parameters	Δρmin = −0.37 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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	0.69057 (3)	−0.05943 (3)	0.1250	0.0215 (2)
C1	0.56957 (19)	−0.11100 (19)	−0.0239 (2)	0.0318 (8)
H1A	0.6082	−0.1244	−0.0576	0.038*
C2	0.5042 (2)	−0.1237 (2)	−0.0580 (2)	0.0402 (10)
H2A	0.4989	−0.1454	−0.1134	0.048*
C3	0.4464 (2)	−0.1038 (2)	−0.0088 (3)	0.0431 (10)
H3A	0.4015	−0.1118	−0.0305	0.052*
C4	0.45662 (19)	−0.0717 (2)	0.0735 (2)	0.0358 (9)
H4A	0.4187	−0.0579	0.1082	0.043*
C5	0.52424 (17)	−0.06066 (18)	0.1029 (2)	0.0259 (7)
C6	0.54152 (16)	−0.02572 (17)	0.1886 (2)	0.0214 (7)
C7	0.7500	0.0594 (3)	0.0000	0.0300 (11)
H7A	0.7500	0.1080	0.0000	0.036*
N1	0.58042 (15)	−0.08037 (14)	0.05536 (18)	0.0250 (6)
N2	0.60816 (13)	−0.01663 (13)	0.20974 (16)	0.0196 (6)
N3	0.4964 (2)	0.0000	0.2500	0.0272 (9)
O1	0.70537 (14)	0.03180 (15)	0.0481 (2)	0.0501 (8)

	U11	U22	U33	U12	U13	U23
Mn1	0.0221 (3)	0.0221 (3)	0.0203 (4)	0.0017 (3)	0.00432 (19)	−0.00432 (19)
C1	0.0325 (19)	0.041 (2)	0.0219 (17)	0.0094 (16)	−0.0010 (15)	−0.0133 (15)
C2	0.041 (2)	0.051 (2)	0.0280 (18)	0.0110 (19)	−0.0106 (17)	−0.0199 (18)
C3	0.033 (2)	0.060 (3)	0.037 (2)	0.0061 (18)	−0.0149 (17)	−0.019 (2)
C4	0.0266 (19)	0.048 (2)	0.0325 (19)	0.0032 (16)	−0.0025 (16)	−0.0150 (17)
C5	0.0272 (18)	0.0303 (18)	0.0202 (16)	0.0008 (14)	−0.0028 (13)	−0.0057 (14)
C6	0.0210 (16)	0.0264 (17)	0.0167 (14)	0.0000 (13)	−0.0021 (12)	−0.0049 (13)
C7	0.032 (3)	0.023 (2)	0.035 (3)	0.000	0.001 (2)	0.000
N1	0.0279 (15)	0.0275 (15)	0.0197 (14)	0.0018 (12)	−0.0009 (11)	−0.0086 (11)
N2	0.0225 (14)	0.0210 (14)	0.0154 (12)	−0.0015 (10)	−0.0012 (11)	−0.0058 (10)
N3	0.0205 (19)	0.039 (2)	0.0217 (18)	0.000	0.000	−0.0090 (17)
O1	0.0370 (16)	0.0438 (16)	0.069 (2)	0.0047 (13)	0.0165 (15)	0.0253 (15)

Mn1—O1	2.107 (3)	C3—H3A	0.9300
Mn1—O1i	2.107 (3)	C4—C5	1.382 (5)
Mn1—N2i	2.180 (3)	C4—H4A	0.9300
Mn1—N2	2.180 (3)	C5—N1	1.341 (4)
Mn1—N1	2.382 (3)	C5—C6	1.480 (4)
Mn1—N1i	2.382 (3)	C6—N2	1.324 (4)
C1—N1	1.335 (4)	C6—N3	1.350 (4)
C1—C2	1.372 (5)	C7—O1	1.234 (3)
C1—H1A	0.9300	C7—O1ii	1.234 (3)
C2—C3	1.379 (5)	C7—H7A	0.9300
C2—H2A	0.9300	N2—N2iii	1.359 (5)
C3—C4	1.386 (5)	N3—C6iii	1.350 (4)
O1—Mn1—O1i	94.23 (17)	C2—C3—H3A	120.6
O1—Mn1—N2i	103.46 (11)	C4—C3—H3A	120.6
O1i—Mn1—N2i	95.84 (10)	C5—C4—C3	118.7 (3)
O1—Mn1—N2	95.84 (10)	C5—C4—H4A	120.6
O1i—Mn1—N2	103.46 (11)	C3—C4—H4A	120.6
N2i—Mn1—N2	151.55 (13)	N1—C5—C4	122.6 (3)
O1—Mn1—N1	91.19 (11)	N1—C5—C6	113.9 (3)
O1i—Mn1—N1	172.74 (12)	C4—C5—C6	123.5 (3)
N2i—Mn1—N1	87.58 (9)	N2—C6—N3	114.0 (3)
N2—Mn1—N1	71.13 (9)	N2—C6—C5	118.6 (3)
O1—Mn1—N1i	172.74 (12)	N3—C6—C5	127.4 (3)
O1i—Mn1—N1i	91.19 (11)	O1—C7—O1ii	129.3 (5)
N2i—Mn1—N1i	71.13 (9)	O1—C7—H7A	115.3
N2—Mn1—N1i	87.58 (9)	O1ii—C7—H7A	115.3
N1—Mn1—N1i	83.84 (14)	C1—N1—C5	117.8 (3)
N1—C1—C2	123.2 (3)	C1—N1—Mn1	126.6 (2)
N1—C1—H1A	118.4	C5—N1—Mn1	115.5 (2)
C2—C1—H1A	118.4	C6—N2—N2iii	105.75 (17)
C1—C2—C3	119.0 (3)	C6—N2—Mn1	120.59 (19)
C1—C2—H2A	120.5	N2iii—N2—Mn1	133.48 (7)
C3—C2—H2A	120.5	C6—N3—C6iii	100.6 (4)
C2—C3—C4	118.7 (4)	C7—O1—Mn1	139.8 (3)