Download citation
Download citation
link to html
In the title compound, {[Mn(C2O4)(H2O)2]·H2O}n, the octa­hedrally coordinated Mn atom, lying on a twofold rotation axis, is bonded to four carbox­yl O atoms from oxalate groups and two O atoms from two water mol­ecules. By means of the bridging oxalate ligand, the title compound exhibits a one-dimensional chain structure. The crystal packing is stabilized by hydrogen bonds of the type O—H...O(oxalate).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018805/jh6010sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018805/jh6010Isup2.hkl
Contains datablock I

CCDC reference: 277709

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.001 Å
  • R factor = 0.020
  • wR factor = 0.054
  • Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C1_b ... 1.55 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

catena-Poly[[[diaquamanganese(II)]-µ-oxalato] monohydrate] top
Crystal data top
[Mn(C2O4)(H2O)2]·H2OF(000) = 396
Mr = 197.01Dx = 1.926 Mg m3
Orthorhombic, PccaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2a2acCell parameters from 2752 reflections
a = 9.7660 (9) Åθ = 3.1–28.2°
b = 6.6155 (6) ŵ = 1.93 mm1
c = 10.5192 (10) ÅT = 292 K
V = 679.61 (11) Å3Block, pale yellow
Z = 40.40 × 0.36 × 0.22 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
824 independent reflections
Radiation source: fine-focus sealed tube781 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 28.3°, θmin = 3.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1311
Tmin = 0.474, Tmax = 0.654k = 86
3698 measured reflectionsl = 1214
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.020H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.054 w = 1/[σ2(Fo2) + (0.0344P)2 + 0.0879P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max = 0.005
824 reflectionsΔρmax = 0.41 e Å3
57 parametersΔρmin = 0.27 e Å3
2 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0119 (16)
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
xyzUiso*/Ueq
Mn10.25000.50000.14108 (2)0.02437 (12)
O10.06730 (8)0.68075 (13)0.10231 (8)0.0324 (2)
O20.18709 (9)0.30102 (14)0.29254 (8)0.0372 (2)
H2A0.24700.29700.34710.056*
O30.13199 (7)0.32188 (12)0.00141 (7)0.0286 (2)
C10.01871 (10)0.60430 (15)0.02907 (10)0.0240 (2)
O40.00001.01007 (16)0.25000.0309 (3)
H2B0.1359 (17)0.202 (3)0.2816 (16)0.050 (5)*
H4A0.0253 (19)0.938 (3)0.1954 (17)0.056 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.01871 (17)0.03029 (18)0.02411 (17)0.00044 (7)0.0000.000
O10.0259 (4)0.0332 (4)0.0382 (5)0.0037 (3)0.0067 (3)0.0128 (3)
O20.0387 (5)0.0418 (5)0.0310 (4)0.0170 (4)0.0059 (3)0.0053 (3)
O30.0231 (4)0.0319 (4)0.0308 (4)0.0052 (3)0.0023 (3)0.0055 (3)
C10.0207 (4)0.0278 (5)0.0236 (5)0.0003 (4)0.0026 (4)0.0029 (4)
O40.0365 (7)0.0214 (5)0.0349 (7)0.0000.0029 (6)0.000
Geometric parameters (Å, º) top
Mn1—O2i2.1561 (9)O2—H2A0.8200
Mn1—O22.1561 (9)O2—H2B0.834 (17)
Mn1—O1i2.1862 (8)O3—C1ii1.2511 (12)
Mn1—O12.1862 (8)C1—O3ii1.2511 (12)
Mn1—O3i2.2080 (8)C1—C1ii1.553 (2)
Mn1—O32.2080 (8)O4—H4A0.785 (17)
O1—C11.2470 (12)
O2i—Mn1—O284.71 (5)O1i—Mn1—O390.57 (3)
O2i—Mn1—O1i103.84 (4)O1—Mn1—O375.03 (3)
O2—Mn1—O1i92.09 (3)O3i—Mn1—O396.58 (4)
O2i—Mn1—O192.09 (3)C1—O1—Mn1116.31 (7)
O2—Mn1—O1103.84 (4)Mn1—O2—H2A109.5
O1i—Mn1—O1158.50 (5)Mn1—O2—H2B123.4 (12)
O2i—Mn1—O3i90.98 (3)H2A—O2—H2B119.9
O2—Mn1—O3i165.07 (3)C1ii—O3—Mn1115.07 (6)
O1i—Mn1—O3i75.04 (3)O1—C1—O3ii126.56 (10)
O1—Mn1—O3i90.57 (3)O1—C1—C1ii116.43 (11)
O2i—Mn1—O3165.07 (3)O3ii—C1—C1ii117.01 (11)
O2—Mn1—O390.98 (3)
O2i—Mn1—O1—C1169.19 (8)O2—Mn1—O3—C1ii100.72 (8)
O2—Mn1—O1—C184.13 (8)O1i—Mn1—O3—C1ii167.18 (7)
O1i—Mn1—O1—C152.58 (8)O1—Mn1—O3—C1ii3.35 (7)
O3i—Mn1—O1—C199.80 (8)O3i—Mn1—O3—C1ii92.18 (8)
O3—Mn1—O1—C13.14 (8)Mn1—O1—C1—O3ii176.92 (8)
O2i—Mn1—O3—C1ii27.79 (17)Mn1—O1—C1—C1ii2.60 (15)
Symmetry codes: (i) x+1/2, y+1, z; (ii) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2A···O3iii0.822.012.8228 (11)169
O2—H2B···O4iv0.83 (2)1.87 (2)2.6913 (12)171 (2)
O4—H4A···O10.79 (2)2.01 (2)2.7554 (11)159 (2)
Symmetry codes: (iii) x+1/2, y, z+1/2; (iv) x, y1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds