catena-Poly[hexaaqua-1κO,2κO,3κO-(μ(4)-3,5-dicarboxylatopyrazol-1-ido-3':1:2:3κO:N,O:N,O:O)(μ(2)-3,5-dicarboxylatopyrazol-1-ido-1:2κN,O:N,O)-1,2-dicopper(II)-3-manganese(II)].

In the title compound, [Cu(2)Mn(C(5)HN(2)O(4))(2)(H(2)O)(6)](n), the Cu(II) ion is coordinated by two N atoms, two O atoms and one water O atom in a distorted square-pyramidal geometry. The Mn(II) ion is coordinated by two O atoms and four water O atoms in a distorted octa-hedral geometry. Two pyrazolyl-3,5-dicarboxyl-ate anions chelate to two copper ions, forming a dinuclear unit, which further connects the Mn(II )ions into chains extending along [100]. Both independent coordinated water mol-ecules on the Mn(II) ion are disordered in a 50:50 fashion.

Related literature

Pyrazole-3,5-dicarb­oxy­lic acid is a multifunctional ligand which exhibits versatile coordination modes, see: Pan et al. (2001 ▶); Zhou et al. (2009 ▶). For related structures, see: King et al. (2004 ▶).

Experimental

Crystal data

[pan class="Chemical">Cu2Mn(C5HN2O4)2(H2O)6]

M = 596.27

Orthorhombic,

a = 21.778 (3) Å

b = 13.0387 (19) Å

c = 12.3800 (18) Å

V = 3515.3 (9) Å3

Z = 8

Mo Kα radiation

μ = 3.19 mm−1

T = 291 K

0.15 × 0.14 × 0.12 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.646, T max = 0.700

8862 measured reflections

1779 independent reflections

1562 reflections with I > 2σ(I)

R int = 0.058

Refinement

R[F 2 > 2σ(F 2)] = 0.057

wR(F 2) = 0.126

S = 1.26

1779 reflections

164 parameters

H-atom parameters constrained

Δρmax = 0.64 e Å−3

Δρmin = −0.64 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810037542/fj2333sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810037542/fj2333Isup2.hkl

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

[Cu2Mn(C5HN2O4)2(H2O)6]	F(000) = 2376
Mr = 596.27	Dx = 2.253 Mg m−3
Orthorhombic, Cmca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2bc 2	Cell parameters from 2617 reflections
a = 21.778 (3) Å	θ = 2.5–28.3°
b = 13.0387 (19) Å	µ = 3.19 mm−1
c = 12.3800 (18) Å	T = 291 K
V = 3515.3 (9) Å3	Block, blue
Z = 8	0.15 × 0.14 × 0.12 mm

Bruker SMART APEX CCD diffractometer	1779 independent reflections
Radiation source: fine-focus sealed tube	1562 reflections with I > 2σ(I)
graphite	Rint = 0.058
phi and ω scans	θmax = 26.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −26→26
Tmin = 0.646, Tmax = 0.700	k = −16→9
8862 measured reflections	l = −15→15

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)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126	H-atom parameters constrained
S = 1.26	w = 1/[σ2(Fo2) + (0.0422P)2 + 21.9067P] where P = (Fo2 + 2Fc2)/3
1779 reflections	(Δ/σ)max = 0.001
164 parameters	Δρmax = 0.64 e Å−3
0 restraints	Δρmin = −0.64 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	Occ. (<1)
Cu1	0.41085 (3)	0.14426 (5)	1.06815 (5)	0.0203 (2)
Mn1	0.2500	0.12380 (9)	0.7500	0.0246 (3)
C1	0.5000	0.1141 (6)	1.3514 (6)	0.0224 (16)
H1	0.5000	0.1054	1.4259	0.027*
C2	0.4501 (2)	0.1221 (4)	1.2832 (4)	0.0191 (11)
C3	0.3821 (2)	0.1194 (4)	1.2885 (4)	0.0205 (11)
C4	0.5000	0.1212 (5)	0.7831 (6)	0.0172 (15)
H4	0.5000	0.1178	0.7081	0.021*
C5	0.4497 (2)	0.1244 (4)	0.8532 (4)	0.0171 (10)
C6	0.3809 (2)	0.1249 (4)	0.8491 (4)	0.0183 (10)
N1	0.47006 (19)	0.1342 (3)	1.1814 (3)	0.0202 (9)
N2	0.46982 (19)	0.1290 (4)	0.9544 (3)	0.0210 (10)
O1	0.35447 (17)	0.1124 (3)	1.3755 (3)	0.0298 (10)
O2	0.35551 (16)	0.1236 (3)	1.1967 (3)	0.0230 (8)
O3	0.35519 (16)	0.1275 (3)	0.9417 (3)	0.0256 (9)
O4	0.35220 (16)	0.1236 (3)	0.7623 (3)	0.0229 (8)
O5W	0.4030 (2)	0.3139 (3)	1.0671 (3)	0.0364 (10)
H2	0.3857	0.3342	1.1248	0.055*
H3	0.3823	0.3398	1.0157	0.055*
O6W	0.2501 (4)	−0.0125 (11)	0.6497 (12)	0.033 (3)	0.50 (3)
H5	0.2677	−0.0653	0.6755	0.049*	0.50 (3)
H6	0.2121	−0.0259	0.6433	0.049*	0.50 (3)
O6W'	0.2644 (7)	0.0351 (14)	0.6051 (12)	0.042 (5)	0.50 (3)
H7	0.2464	0.0563	0.5484	0.063*	0.50 (3)
H8	0.3028	0.0420	0.5955	0.063*	0.50 (3)
O7W	0.2436 (4)	0.2640 (9)	0.8425 (12)	0.032 (3)	0.50 (2)
H9	0.2115	0.2976	0.8258	0.048*	0.50 (2)
H10	0.2752	0.3015	0.8513	0.048*	0.50 (2)
O7W'	0.2415 (5)	0.2143 (15)	0.8986 (13)	0.050 (5)	0.50 (2)
H11	0.2152	0.1755	0.9287	0.076*	0.50 (2)
H12	0.2703	0.1978	0.9416	0.076*	0.50 (2)

	U11	U22	U33	U12	U13	U23
Cu1	0.0124 (3)	0.0346 (4)	0.0139 (3)	0.0006 (3)	0.0006 (2)	0.0007 (3)
Mn1	0.0162 (5)	0.0320 (7)	0.0255 (6)	0.000	0.0000 (5)	0.000
C1	0.024 (4)	0.024 (4)	0.020 (4)	0.000	0.000	0.004 (3)
C2	0.019 (2)	0.022 (3)	0.016 (2)	0.000 (2)	0.000 (2)	0.000 (2)
C3	0.013 (2)	0.026 (3)	0.023 (3)	−0.006 (2)	0.006 (2)	−0.001 (2)
C4	0.016 (3)	0.021 (4)	0.015 (3)	0.000	0.000	0.000 (3)
C5	0.016 (2)	0.023 (3)	0.013 (2)	−0.004 (2)	−0.0023 (19)	−0.001 (2)
C6	0.018 (2)	0.017 (2)	0.020 (3)	0.002 (2)	−0.004 (2)	0.002 (2)
N1	0.015 (2)	0.030 (3)	0.015 (2)	0.0002 (19)	−0.0011 (16)	0.0025 (18)
N2	0.0120 (19)	0.037 (3)	0.013 (2)	−0.0007 (19)	0.0019 (16)	−0.0018 (19)
O1	0.023 (2)	0.046 (3)	0.021 (2)	−0.0112 (17)	0.0037 (16)	−0.0048 (18)
O2	0.0166 (18)	0.037 (2)	0.0153 (18)	−0.0008 (16)	0.0004 (15)	0.0050 (17)
O3	0.0148 (17)	0.044 (2)	0.018 (2)	−0.0016 (16)	−0.0015 (14)	0.0000 (18)
O4	0.0193 (17)	0.037 (2)	0.0120 (18)	−0.0014 (16)	−0.0030 (14)	0.0009 (16)
O5W	0.050 (3)	0.040 (2)	0.0187 (19)	0.015 (2)	0.0020 (19)	0.0023 (18)
O6W	0.021 (4)	0.040 (6)	0.037 (7)	0.001 (4)	0.003 (4)	0.009 (6)
O6W'	0.038 (6)	0.058 (10)	0.030 (7)	0.022 (7)	−0.016 (5)	−0.007 (7)
O7W	0.018 (4)	0.032 (6)	0.045 (8)	0.004 (4)	−0.004 (4)	−0.001 (6)
O7W'	0.038 (6)	0.072 (11)	0.041 (8)	0.012 (6)	−0.011 (5)	−0.021 (8)

Cu1—N1	1.910 (4)	C3—O2	1.276 (6)
Cu1—N2	1.916 (4)	C4—C5ii	1.398 (6)
Cu1—O3	1.992 (4)	C4—C5	1.398 (6)
Cu1—O2	2.014 (4)	C4—H4	0.9300
Cu1—O5W	2.219 (4)	C5—N2	1.329 (6)
Mn1—O6W'	2.157 (10)	C5—C6	1.500 (7)
Mn1—O6W'i	2.157 (10)	C6—O4	1.243 (6)
Mn1—O7W	2.162 (9)	C6—O3	1.276 (6)
Mn1—O7Wi	2.162 (9)	N1—N1ii	1.304 (8)
Mn1—O6W	2.168 (10)	N2—N2ii	1.315 (8)
Mn1—O6Wi	2.168 (10)	O5W—H2	0.8500
Mn1—O7W'	2.193 (10)	O5W—H3	0.8500
Mn1—O7W'i	2.193 (10)	O6W—H5	0.8500
Mn1—O4	2.231 (3)	O6W—H6	0.8500
Mn1—O4i	2.231 (3)	O6W'—H7	0.8500
C1—C2ii	1.379 (7)	O6W'—H8	0.8499
C1—C2	1.379 (7)	O7W—H9	0.8500
C1—H1	0.9300	O7W—H10	0.8500
C2—N1	1.342 (6)	O7W'—H11	0.8499
C2—C3	1.484 (7)	O7W'—H12	0.8500
C3—O1	1.238 (6)
N1—Cu1—N2	94.59 (18)	O7Wi—Mn1—O4i	91.7 (2)
N1—Cu1—O3	168.67 (18)	O6W—Mn1—O4i	87.8 (3)
N2—Cu1—O3	79.57 (16)	O6Wi—Mn1—O4i	92.1 (3)
N1—Cu1—O2	79.32 (16)	O7W'—Mn1—O4i	88.5 (3)
N2—Cu1—O2	165.40 (18)	O7W'i—Mn1—O4i	91.6 (3)
O3—Cu1—O2	104.02 (14)	O4—Mn1—O4i	179.8 (2)
N1—Cu1—O5W	97.17 (17)	C2ii—C1—C2	103.9 (7)
N2—Cu1—O5W	98.69 (18)	C2ii—C1—H1	128.1
O3—Cu1—O5W	93.33 (16)	C2—C1—H1	128.1
O2—Cu1—O5W	95.25 (15)	N1—C2—C1	109.2 (5)
O6W'—Mn1—O6W'i	115.2 (12)	N1—C2—C3	111.5 (4)
O6W'—Mn1—O7W	154.6 (8)	C1—C2—C3	139.3 (5)
O6W'i—Mn1—O7W	90.2 (7)	O1—C3—O2	124.0 (5)
O6W'—Mn1—O7Wi	90.2 (7)	O1—C3—C2	121.7 (5)
O6W'i—Mn1—O7Wi	154.6 (8)	O2—C3—C2	114.4 (4)
O7W—Mn1—O7Wi	64.5 (9)	C5ii—C4—C5	103.2 (6)
O6W'—Mn1—O6W	23.7 (3)	C5ii—C4—H4	128.4
O6W'i—Mn1—O6W	92.1 (11)	C5—C4—H4	128.4
O7W—Mn1—O6W	175.4 (5)	N2—C5—C4	109.2 (4)
O7Wi—Mn1—O6W	112.9 (6)	N2—C5—C6	111.2 (4)
O6W'—Mn1—O6Wi	92.1 (11)	C4—C5—C6	139.6 (5)
O6W'i—Mn1—O6Wi	23.7 (3)	O4—C6—O3	123.8 (5)
O7W—Mn1—O6Wi	112.9 (6)	O4—C6—C5	122.1 (5)
O7Wi—Mn1—O6Wi	175.4 (5)	O3—C6—C5	114.0 (4)
O6W—Mn1—O6Wi	69.9 (10)	N1ii—N1—C2	108.9 (3)
O6W'—Mn1—O7W'	176.5 (5)	N1ii—N1—Cu1	132.47 (12)
O6W'i—Mn1—O7W'	65.1 (8)	C2—N1—Cu1	118.6 (3)
O7W—Mn1—O7W'	25.2 (3)	N2ii—N2—C5	109.3 (3)
O7Wi—Mn1—O7W'	89.7 (10)	N2ii—N2—Cu1	132.09 (12)
O6W—Mn1—O7W'	157.2 (8)	C5—N2—Cu1	118.5 (3)
O6Wi—Mn1—O7W'	87.7 (8)	C3—O2—Cu1	116.0 (3)
O6W'—Mn1—O7W'i	65.1 (8)	C6—O3—Cu1	116.3 (3)
O6W'i—Mn1—O7W'i	176.5 (5)	C6—O4—Mn1	124.1 (3)
O7W—Mn1—O7W'i	89.7 (10)	Cu1—O5W—H2	109.9
O7Wi—Mn1—O7W'i	25.2 (3)	Cu1—O5W—H3	116.2
O6W—Mn1—O7W'i	87.7 (8)	H2—O5W—H3	105.7
O6Wi—Mn1—O7W'i	157.2 (8)	Mn1—O6W—H5	116.8
O7W'—Mn1—O7W'i	114.9 (13)	Mn1—O6W—H6	102.7
O6W'—Mn1—O4	84.9 (4)	H5—O6W—H6	107.7
O6W'i—Mn1—O4	95.0 (4)	Mn1—O6W'—H6	84.8
O7W—Mn1—O4	91.7 (2)	Mn1—O6W'—H7	116.4
O7Wi—Mn1—O4	88.5 (2)	H6—O6W'—H7	94.9
O6W—Mn1—O4	92.1 (3)	Mn1—O7W—H9	111.1
O6Wi—Mn1—O4	87.8 (3)	Mn1—O7W—H10	120.1
O7W'—Mn1—O4	91.6 (3)	H9—O7W—H10	113.6
O7W'i—Mn1—O4	88.5 (3)	Mn1—O7W'—H11	96.0
O6W'—Mn1—O4i	95.0 (4)	Mn1—O7W'—H12	109.1
O6W'i—Mn1—O4i	84.9 (4)	H11—O7W'—H12	94.1
O7W—Mn1—O4i	88.5 (2)