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In the title compound, Na2[Co(C3H2O4)2(H2O)2]·H2O, the Co atom and two crystallographically independent Na+ ions lie on twofold rotation axes. The Co atom is coordinated by four O atoms from two malonate ligands and two water mol­ecules in a distorted octa­hedral geometry [Co—O = 1.595 (3)–2.219 (4) Å]. The two independent Na+ ions are coordinated by six and eight O atoms, respectively [Na—O = 2.268 (4)–2.844 (3) Å]. A two-dimensional hydrogen-bonding network formed by O—H...O hydrogen bonds stabilizes the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049762/cv2155sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049762/cv2155Isup2.hkl
Contains datablock I

CCDC reference: 633666

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.041
  • wR factor = 0.114
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT416_ALERT_2_B Short Intra D-H..H-D H4 .. H4 .. 1.38 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.94 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.54 Ratio
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.937 Tmax scaled 0.553 Tmin scaled 0.522 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.46 From the CIF: _reflns_number_total 1348 Count of symmetry unique reflns 805 Completeness (_total/calc) 167.45% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 543 Fraction of Friedel pairs measured 0.675 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 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 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Disodium diaquabis(malonato-κ2O,O')cobalt(II) monohydrate top
Crystal data top
Na2[Co(C3H2O4)2(H2O)2]·H2OF(000) = 732
Mr = 363.05Dx = 2.010 Mg m3
Orthorhombic, C2221Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2Cell parameters from 5850 reflections
a = 7.2503 (15) Åθ = 6.2–54.9°
b = 15.952 (3) ŵ = 1.56 mm1
c = 10.371 (2) ÅT = 295 K
V = 1199.5 (4) Å3Block, brown
Z = 40.43 × 0.41 × 0.38 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1348 independent reflections
Radiation source: fine-focus sealed tube1312 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
ω scansθmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 99
Tmin = 0.557, Tmax = 0.590k = 2020
5787 measured reflectionsl = 1313
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)] = 0.041H-atom parameters constrained
wR(F2) = 0.114 w = 1/[σ2(Fo2) + (0.0723P)2 + 1.3726P]
where P = (Fo2 + 2Fc2)/3
S = 1.25(Δ/σ)max < 0.001
1348 reflectionsΔρmax = 0.85 e Å3
95 parametersΔρmin = 0.57 e Å3
2 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.17 (3)
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
C10.2764 (5)0.1317 (2)0.4846 (3)0.0176 (6)
C20.6213 (4)0.1307 (2)0.5200 (3)0.0157 (6)
C30.4402 (4)0.1748 (2)0.5501 (3)0.0193 (6)
H10.44730.23250.52120.023*
H20.42090.17510.64270.023*
Co10.50000.14081 (4)0.25000.0239 (2)
Na10.50000.38298 (10)0.25000.0189 (3)
Na20.4224 (3)0.50000.50000.0263 (5)
O10.2817 (3)0.12271 (19)0.3638 (2)0.0270 (6)
O20.1450 (4)0.10792 (19)0.5510 (2)0.0281 (6)
O30.6639 (3)0.11832 (16)0.4031 (2)0.0204 (5)
O40.7200 (4)0.10429 (18)0.6095 (3)0.0252 (5)
O50.50000.0017 (2)0.25000.0394 (10)
H50.57070.02900.29450.059*
O60.50000.2408 (2)0.25000.0349 (8)
H40.59270.27300.23590.052*
O70.50000.52851 (19)0.25000.0261 (7)
H30.59440.55800.26770.039*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0144 (13)0.0232 (13)0.0150 (13)0.0025 (12)0.0014 (10)0.0008 (12)
C20.0130 (13)0.0199 (13)0.0143 (14)0.0054 (11)0.0006 (10)0.0010 (12)
C30.0158 (13)0.0278 (14)0.0144 (13)0.0005 (11)0.0010 (10)0.0062 (12)
Co10.0227 (3)0.0294 (3)0.0195 (3)0.0000.0024 (3)0.000
Na10.0252 (8)0.0196 (7)0.0119 (7)0.0000.0066 (8)0.000
Na20.0144 (8)0.0350 (10)0.0294 (11)0.0000.0000.0206 (9)
O10.0144 (10)0.0509 (17)0.0156 (11)0.0108 (11)0.0027 (9)0.0049 (11)
O20.0177 (11)0.0491 (15)0.0176 (11)0.0100 (11)0.0115 (9)0.0046 (11)
O30.0135 (11)0.0339 (13)0.0137 (10)0.0019 (9)0.0006 (8)0.0026 (9)
O40.0159 (10)0.0411 (14)0.0185 (11)0.0022 (10)0.0025 (9)0.0074 (10)
O50.047 (2)0.0210 (14)0.050 (2)0.0000.025 (3)0.000
O60.044 (2)0.0236 (16)0.037 (2)0.0000.001 (2)0.000
O70.0168 (15)0.0230 (14)0.0384 (18)0.0000.006 (2)0.000
Geometric parameters (Å, º) top
C1—O21.235 (4)Na1—H41.8837
C1—O11.261 (4)Na2—O2viii2.418 (3)
C1—C31.531 (5)Na2—O2iii2.418 (3)
C2—O41.245 (4)Na2—O4v2.493 (3)
C2—O31.267 (4)Na2—O4ix2.493 (3)
C2—C31.522 (4)Na2—O7x2.6917 (8)
C2—Na2i3.026 (4)Na2—O72.6917 (8)
C3—H10.9700Na2—O3v2.844 (3)
C3—H20.9700Na2—O3ix2.844 (3)
Co1—O61.595 (3)Na2—C2v3.026 (4)
Co1—O1ii1.995 (2)Na2—C2ix3.026 (4)
Co1—O11.995 (2)Na2—Na1x3.2439 (11)
Co1—O3ii2.016 (2)O2—Na1xi2.321 (2)
Co1—O32.016 (2)O2—Na2xii2.418 (3)
Co1—O52.219 (4)O3—Na2i2.844 (3)
Na1—O62.268 (4)O4—Na2i2.493 (3)
Na1—O2iii2.321 (2)O4—Na1xiii2.507 (3)
Na1—O2iv2.321 (2)O5—H50.8459
Na1—O72.321 (3)O6—H40.8590
Na1—O4v2.507 (3)O7—Na2vii2.6917 (8)
Na1—O4vi2.507 (3)O7—H30.8502
Na1—Na2vii3.2439 (11)
O2—C1—O1122.8 (3)O4ix—Na2—O7x78.27 (8)
O2—C1—C3119.2 (3)O2viii—Na2—O787.19 (8)
O1—C1—C3117.9 (3)O2iii—Na2—O776.72 (9)
O4—C2—O3121.4 (3)O4v—Na2—O778.27 (8)
O4—C2—C3119.9 (3)O4ix—Na2—O7116.70 (9)
O3—C2—C3118.6 (3)O7x—Na2—O7155.88 (8)
O4—C2—Na2i53.41 (18)O2viii—Na2—O3v146.64 (8)
O3—C2—Na2i69.59 (18)O2iii—Na2—O3v92.55 (9)
C3—C2—Na2i162.7 (2)O4v—Na2—O3v47.92 (8)
C2—C3—C1111.7 (3)O4ix—Na2—O3v83.90 (9)
C2—C3—H1109.3O7x—Na2—O3v71.65 (7)
C1—C3—H1109.3O7—Na2—O3v126.17 (7)
C2—C3—H2109.3O2viii—Na2—O3ix92.55 (9)
C1—C3—H2109.3O2iii—Na2—O3ix146.64 (8)
H1—C3—H2107.9O4v—Na2—O3ix83.90 (9)
O6—Co1—O1ii98.32 (9)O4ix—Na2—O3ix47.92 (8)
O6—Co1—O198.32 (9)O7x—Na2—O3ix126.17 (7)
O1ii—Co1—O1163.36 (18)O7—Na2—O3ix71.65 (6)
O6—Co1—O3ii100.25 (7)O3v—Na2—O3ix97.53 (11)
O1ii—Co1—O3ii88.62 (11)O2viii—Na2—C2v170.76 (9)
O1—Co1—O3ii88.43 (11)O2iii—Na2—C2v88.62 (9)
O6—Co1—O3100.25 (7)O4v—Na2—C2v23.64 (9)
O1ii—Co1—O388.43 (11)O4ix—Na2—C2v93.79 (10)
O1—Co1—O388.62 (11)O7x—Na2—C2v95.77 (8)
O3ii—Co1—O3159.50 (15)O7—Na2—C2v101.59 (8)
O6—Co1—O5180.0O3v—Na2—C2v24.68 (8)
O1ii—Co1—O581.68 (9)O3ix—Na2—C2v87.56 (9)
O1—Co1—O581.68 (9)O2viii—Na2—C2ix88.62 (9)
O3ii—Co1—O579.75 (7)O2iii—Na2—C2ix170.76 (9)
O3—Co1—O579.75 (7)O4v—Na2—C2ix93.79 (10)
O6—Na1—O2iii93.59 (8)O4ix—Na2—C2ix23.64 (9)
O6—Na1—O2iv93.59 (8)O7x—Na2—C2ix101.59 (8)
O2iii—Na1—O2iv172.83 (17)O7—Na2—C2ix95.77 (8)
O6—Na1—O7180.0O3v—Na2—C2ix87.56 (9)
O2iii—Na1—O786.41 (8)O3ix—Na2—C2ix24.68 (8)
O2iv—Na1—O786.41 (8)C2v—Na2—C2ix87.64 (13)
O6—Na1—O4v94.65 (7)O2viii—Na2—Na1x45.56 (6)
O2iii—Na1—O4v81.08 (9)O2iii—Na2—Na1x117.96 (8)
O2iv—Na1—O4v98.33 (9)O4v—Na2—Na1x148.26 (8)
O7—Na1—O4v85.35 (7)O4ix—Na2—Na1x49.74 (6)
O6—Na1—O4vi94.65 (7)O7x—Na2—Na1x44.86 (7)
O2iii—Na1—O4vi98.33 (9)O7—Na2—Na1x129.53 (7)
O2iv—Na1—O4vi81.08 (9)O3v—Na2—Na1x102.34 (6)
O7—Na1—O4vi85.35 (7)O3ix—Na2—Na1x90.84 (5)
O4v—Na1—O4vi170.71 (15)C2v—Na2—Na1x125.20 (7)
O6—Na1—Na2vii125.13 (2)C2ix—Na2—Na1x70.96 (6)
O2iii—Na1—Na2vii126.61 (9)C1—O1—Co1126.5 (2)
O2iv—Na1—Na2vii48.06 (7)C1—O2—Na1xi145.7 (2)
O7—Na1—Na2vii54.87 (2)C1—O2—Na2xii127.7 (2)
O4v—Na1—Na2vii123.93 (8)Na1xi—O2—Na2xii86.38 (9)
O4vi—Na1—Na2vii49.35 (7)C2—O3—Co1125.6 (2)
O6—Na1—H421.4C2—O3—Na2i85.74 (18)
O2iii—Na1—H488.0Co1—O3—Na2i141.74 (11)
O2iv—Na1—H498.7C2—O4—Na2i102.9 (2)
O7—Na1—H4158.6C2—O4—Na1xiii150.6 (2)
O4v—Na1—H4114.2Na2i—O4—Na1xiii80.90 (9)
O4vi—Na1—H475.0Co1—O5—H5125.4
Na2vii—Na1—H4114.3Co1—O6—Na1180.0
O2viii—Na2—O2iii96.29 (15)Co1—O6—H4126.8
O2viii—Na2—O4v165.42 (9)Na1—O6—H453.2
O2iii—Na2—O4v79.52 (9)Na1—O7—Na2vii80.27 (7)
O2viii—Na2—O4ix79.52 (9)Na1—O7—Na280.27 (7)
O2iii—Na2—O4ix165.42 (9)Na2vii—O7—Na2160.54 (13)
O4v—Na2—O4ix107.84 (15)Na1—O7—H3123.6
O2viii—Na2—O7x76.72 (9)Na2vii—O7—H397.6
O2iii—Na2—O7x87.19 (8)Na2—O7—H393.1
O4v—Na2—O7x116.70 (9)
Symmetry codes: (i) x+1/2, y1/2, z; (ii) x+1, y, z+1/2; (iii) x+1/2, y+1/2, z+1; (iv) x+1/2, y+1/2, z1/2; (v) x1/2, y+1/2, z+1; (vi) x+3/2, y+1/2, z1/2; (vii) x+1, y+1, z1/2; (viii) x+1/2, y+1/2, z; (ix) x1/2, y+1/2, z; (x) x+1, y+1, z+1/2; (xi) x+1/2, y+1/2, z+1/2; (xii) x1/2, y1/2, z; (xiii) x+3/2, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O4xiv0.851.902.743 (4)176
O7—H3···O1viii0.851.982.797 (3)162
Symmetry codes: (viii) x+1/2, y+1/2, z; (xiv) x, y, z+1.
 

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