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The title compound, [Na2Mn(C3H2O4)2(H2O)2]n, obtained by the hydro­thermal reaction of MnCl2·4H2O, NaOH and malonic acid, is a three-dimensional polymeric complex bridged by malonate dianions. The MnII atom, which occupies an inversion centre, has distorted octa­hedral coordination, with Mn—O bonds in the range 2.1168 (10)–2.2666 (10) Å. The NaI atom has slightly distorted octa­hedral coordination, with Na—O distances ranging from 2.3700 (14) to 2.6117 (12) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806005915/is2003sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806005915/is2003Isup2.hkl
Contains datablock I

CCDC reference: 601198

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.022
  • wR factor = 0.064
  • Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
[Na2Mn(C3H2O4)2(H2O)2]F(000) = 684
Mr = 341.04Dx = 2.111 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 100 reflections
a = 6.8235 (5) Åθ = 3–15°
b = 9.5334 (6) ŵ = 1.36 mm1
c = 16.4932 (11) ÅT = 293 K
V = 1072.90 (13) Å3Block, pale yellow
Z = 40.43 × 0.33 × 0.33 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
1054 independent reflections
Radiation source: fine-focus sealed tube994 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 26.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.569, Tmax = 0.636k = 119
5267 measured reflectionsl = 1520
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.022Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064All H-atom parameters refined
S = 1.08 w = 1/[σ2(Fo2) + (0.0392P)2 + 0.4117P]
where P = (Fo2 + 2Fc2)/3
1054 reflections(Δ/σ)max < 0.001
104 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.26 e Å3
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
Mn10.00000.50000.00000.01778 (14)
Na10.00112 (8)0.62414 (7)0.20387 (4)0.02761 (19)
C10.1374 (2)0.70092 (15)0.13140 (8)0.0185 (3)
C20.0694 (2)0.81837 (15)0.07560 (9)0.0195 (3)
C30.1198 (2)0.80699 (15)0.01391 (8)0.0180 (3)
O10.11956 (16)0.57434 (10)0.11036 (6)0.0227 (2)
O20.20248 (17)0.73769 (11)0.19918 (6)0.0270 (3)
O30.06398 (17)0.70184 (11)0.05443 (6)0.0228 (2)
O40.21334 (15)0.90731 (11)0.04416 (6)0.0230 (3)
O50.20456 (18)0.49473 (12)0.29621 (8)0.0277 (3)
H2A0.062 (3)0.8209 (18)0.0796 (10)0.019 (4)*
H2B0.111 (2)0.9058 (18)0.0949 (10)0.018 (4)*
H5A0.214 (3)0.427 (3)0.2674 (15)0.043 (6)*
H5B0.195 (3)0.462 (2)0.3427 (16)0.047 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0237 (2)0.0147 (2)0.0150 (2)0.00071 (11)0.00140 (10)0.00084 (10)
Na10.0275 (4)0.0290 (4)0.0263 (4)0.0030 (2)0.0008 (2)0.0023 (3)
C10.0190 (7)0.0206 (7)0.0160 (6)0.0020 (5)0.0023 (5)0.0007 (6)
C20.0232 (8)0.0158 (7)0.0194 (7)0.0014 (6)0.0011 (6)0.0020 (5)
C30.0177 (6)0.0179 (7)0.0183 (6)0.0024 (6)0.0016 (5)0.0030 (5)
O10.0321 (6)0.0173 (5)0.0188 (5)0.0012 (4)0.0049 (4)0.0016 (4)
O20.0398 (6)0.0240 (6)0.0172 (5)0.0057 (5)0.0067 (4)0.0022 (4)
O30.0316 (6)0.0186 (5)0.0182 (5)0.0045 (4)0.0002 (4)0.0005 (4)
O40.0274 (6)0.0203 (6)0.0212 (5)0.0058 (4)0.0020 (4)0.0050 (4)
O50.0392 (7)0.0256 (7)0.0183 (6)0.0025 (5)0.0009 (5)0.0002 (5)
Geometric parameters (Å, º) top
Mn1—O12.1168 (10)Na1—O5v2.3700 (14)
Mn1—O1i2.1168 (10)C1—O21.2530 (18)
Mn1—O3i2.1678 (10)C1—O11.2615 (17)
Mn1—O32.1678 (10)C1—C21.522 (2)
Mn1—O4ii2.2666 (10)C2—C31.5198 (19)
Mn1—O4iii2.2666 (10)C2—H2A0.899 (19)
Na1—O1i2.5713 (12)C2—H2B0.936 (18)
Na1—O2ii2.4148 (13)C3—O41.2533 (18)
Na1—O2iv2.4944 (13)C3—O31.2636 (18)
Na1—O32.6118 (12)O5—H5A0.80 (3)
Na1—O52.4018 (14)O5—H5B0.83 (3)
O1—Mn1—O1i180.00 (5)O2ii—Na1—Na1vi41.25 (3)
O1—Mn1—O3i91.07 (4)O2iv—Na1—Na1vi104.33 (4)
O1i—Mn1—O3i88.93 (4)O1i—Na1—Na1vi87.55 (3)
O1—Mn1—O388.93 (4)O3—Na1—Na1vi122.67 (3)
O1i—Mn1—O391.07 (4)Mn1—Na1—Na1vi112.718 (19)
O3i—Mn1—O3180.00 (5)O5v—Na1—Na1v38.78 (3)
O1—Mn1—O4ii85.74 (4)O5—Na1—Na1v105.64 (4)
O1i—Mn1—O4ii94.26 (4)O2ii—Na1—Na1v141.07 (3)
O3i—Mn1—O4ii92.25 (4)O2iv—Na1—Na1v39.67 (3)
O3—Mn1—O4ii87.75 (4)O1i—Na1—Na1v122.10 (3)
O1—Mn1—O4iii94.26 (4)O3—Na1—Na1v103.24 (3)
O1i—Mn1—O4iii85.74 (4)Mn1—Na1—Na1v112.47 (2)
O3i—Mn1—O4iii87.75 (4)Na1vi—Na1—Na1v131.92 (4)
O3—Mn1—O4iii92.25 (4)O5v—Na1—H5A95.9 (5)
O4ii—Mn1—O4iii180.00 (5)O5—Na1—H5A17.9 (6)
O1—Mn1—Na1i45.51 (3)O2ii—Na1—H5A86.4 (5)
O1i—Mn1—Na1i134.49 (3)O2iv—Na1—H5A115.8 (6)
O3i—Mn1—Na1i46.77 (3)O1i—Na1—H5A62.2 (6)
O3—Mn1—Na1i133.23 (3)O3—Na1—H5A133.0 (6)
O4ii—Mn1—Na1i80.11 (3)Mn1—Na1—H5A98.2 (6)
O4iii—Mn1—Na1i99.89 (3)Na1vi—Na1—H5A47.4 (5)
O1—Mn1—Na1134.49 (3)Na1v—Na1—H5A110.3 (5)
O1i—Mn1—Na145.51 (3)O2—C1—O1123.18 (13)
O3i—Mn1—Na1133.23 (3)O2—C1—C2116.22 (12)
O3—Mn1—Na146.77 (3)O1—C1—C2120.54 (12)
O4ii—Mn1—Na199.89 (3)C3—C2—C1117.77 (12)
O4iii—Mn1—Na180.11 (3)C3—C2—H2A107.4 (11)
Na1i—Mn1—Na1180.000 (7)C1—C2—H2A106.2 (11)
O5v—Na1—O5103.09 (5)C3—C2—H2B109.0 (10)
O5v—Na1—O2ii177.47 (5)C1—C2—H2B110.9 (10)
O5—Na1—O2ii79.42 (4)H2A—C2—H2B104.7 (14)
O5v—Na1—O2iv78.44 (4)O4—C3—O3123.26 (13)
O5—Na1—O2iv100.76 (5)O4—C3—C2116.59 (13)
O2ii—Na1—O2iv101.47 (4)O3—C3—C2120.14 (12)
O5v—Na1—O1i83.39 (4)C1—O1—Mn1126.44 (9)
O5—Na1—O1i79.67 (4)C1—O1—Na1i124.70 (9)
O2ii—Na1—O1i96.83 (4)Mn1—O1—Na1i98.53 (4)
O2iv—Na1—O1i161.46 (4)C1—O2—Na1vii118.56 (9)
O5v—Na1—O390.11 (5)C1—O2—Na1viii121.49 (10)
O5—Na1—O3147.40 (5)Na1vii—O2—Na1viii99.08 (4)
O2ii—Na1—O387.57 (4)C3—O3—Mn1123.09 (9)
O2iv—Na1—O3111.13 (4)C3—O3—Na1140.84 (9)
O1i—Na1—O372.31 (4)Mn1—O3—Na196.01 (4)
O5v—Na1—Mn179.91 (4)C3—O4—Mn1vii127.51 (9)
O5—Na1—Mn1115.40 (4)Na1vi—O5—Na1103.05 (5)
O2ii—Na1—Mn198.78 (3)Na1vi—O5—H5A110.2 (16)
O2iv—Na1—Mn1141.15 (3)Na1—O5—H5A94.8 (16)
O1i—Na1—Mn135.96 (2)Na1vi—O5—H5B105.2 (16)
O3—Na1—Mn137.21 (2)Na1—O5—H5B137.3 (16)
O5v—Na1—Na1vi141.26 (4)H5A—O5—H5B105 (2)
O5—Na1—Na1vi38.17 (3)
Symmetry codes: (i) x, y+1, z; (ii) x1/2, y+3/2, z; (iii) x+1/2, y1/2, z; (iv) x, y+3/2, z+1/2; (v) x+1/2, y, z+1/2; (vi) x1/2, y, z+1/2; (vii) x+1/2, y+3/2, z; (viii) x, y+3/2, z1/2.
 

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