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In the title complex, [Co(C4H3N2O2)2(H2O)4], the central CoII ion is located at an inversion centre and is coordinated by two N atoms from 4,6-dihydroxy­pyrimidine ligands and four O atoms from water mol­ecules in an approximately octa­hedral geometry. This discrete structure is further extended into a three-dimensional supramolecular structure via weak hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805009785/br6186sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805009785/br6186Isup2.hkl
Contains datablock I

CCDC reference: 271811

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.032
  • wR factor = 0.082
  • Data-to-parameter ratio = 8.4

checkCIF/PLATON results

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Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.36 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 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. O3 .. 2.96 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3A .. O1 .. 2.76 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A .. O1 .. 2.75 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N1 -CO1 -N1 -C4 -69.40 0.20 2.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 10 N1 -CO1 -N1 -C2 108.70 0.20 2.655 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 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 1 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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

Tetraaquabis(4,6-oxidopyrimidin-1-ium-κ3N)cobalt(II) top
Crystal data top
[Co(C4H3N2O2)2(H2O)4]F(000) = 724
Mr = 353.16Dx = 1.963 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 1567 reflections
a = 13.5324 (15) Åθ = 3.2–25.0°
b = 7.2128 (8) ŵ = 1.49 mm1
c = 12.9880 (15) ÅT = 293 K
β = 109.501 (2)°Prism, red
V = 1195.0 (2) Å30.30 × 0.30 × 0.14 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
1037 independent reflections
Radiation source: fine-focus sealed tube974 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 25.0°, θmin = 3.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 169
Tmin = 0.600, Tmax = 0.809k = 58
1915 measured reflectionsl = 1215
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082All H-atom parameters refined
S = 1.17 w = 1/[σ2(Fo2) + (0.0333P)2 + 3.5596P]
where P = (Fo2 + 2Fc2)/3
1037 reflections(Δ/σ)max < 0.001
124 parametersΔρmax = 0.43 e Å3
0 restraintsΔρmin = 0.49 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
Co10.50001.03689 (7)0.25000.01465 (19)
O10.08138 (15)0.9673 (3)0.14281 (16)0.0247 (5)
O20.25326 (15)1.1586 (3)0.22016 (14)0.0223 (5)
O30.54972 (17)1.2342 (3)0.16133 (17)0.0218 (5)
O40.55401 (18)0.8254 (3)0.17137 (16)0.0214 (5)
N10.34800 (17)1.0355 (3)0.11835 (18)0.0171 (5)
N20.25883 (18)0.9583 (4)0.0642 (2)0.0190 (5)
C10.1596 (2)0.9929 (4)0.0583 (2)0.0178 (6)
C20.2515 (2)1.0862 (4)0.1301 (2)0.0177 (6)
C30.1595 (2)1.0560 (4)0.0427 (2)0.0206 (6)
C40.3458 (2)0.9788 (4)0.0225 (2)0.0191 (6)
H20.266 (3)0.927 (6)0.120 (3)0.037 (11)*
H30.097 (3)1.080 (5)0.049 (3)0.024 (8)*
H40.411 (3)0.949 (5)0.011 (3)0.026 (9)*
H3A0.519 (3)1.333 (7)0.165 (3)0.045 (12)*
H4A0.515 (4)0.738 (7)0.168 (4)0.060 (15)*
H3B0.614 (4)1.248 (6)0.195 (3)0.049 (12)*
H4B0.615 (3)0.791 (6)0.193 (3)0.038 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0136 (3)0.0149 (3)0.0142 (3)0.0000.0029 (2)0.000
O10.0171 (10)0.0285 (12)0.0207 (10)0.0014 (9)0.0040 (8)0.0043 (9)
O20.0193 (10)0.0312 (12)0.0163 (10)0.0007 (9)0.0058 (8)0.0048 (8)
O30.0177 (11)0.0207 (12)0.0254 (11)0.0011 (9)0.0049 (9)0.0034 (8)
O40.0166 (11)0.0208 (11)0.0253 (11)0.0030 (9)0.0050 (9)0.0020 (8)
N10.0134 (11)0.0206 (13)0.0159 (11)0.0010 (9)0.0029 (9)0.0004 (9)
N20.0172 (12)0.0249 (14)0.0140 (12)0.0023 (10)0.0039 (9)0.0020 (10)
C10.0160 (13)0.0136 (14)0.0208 (14)0.0004 (10)0.0024 (11)0.0017 (11)
C20.0163 (13)0.0193 (14)0.0173 (13)0.0006 (11)0.0052 (11)0.0026 (11)
C30.0127 (14)0.0269 (16)0.0200 (14)0.0011 (12)0.0024 (11)0.0029 (12)
C40.0155 (14)0.0208 (15)0.0200 (14)0.0022 (11)0.0045 (11)0.0015 (11)
Geometric parameters (Å, º) top
Co1—O3i2.079 (2)O4—H4B0.82 (4)
Co1—O32.079 (2)N1—C41.302 (4)
Co1—O4i2.098 (2)N1—C21.412 (4)
Co1—O42.098 (2)N2—C41.338 (4)
Co1—N1i2.192 (2)N2—C11.393 (4)
Co1—N12.192 (2)N2—H20.79 (4)
O1—C11.258 (4)C1—C31.389 (4)
O2—C21.274 (3)C2—C31.394 (4)
O3—H3A0.84 (5)C3—H30.90 (3)
O3—H3B0.84 (4)C4—H40.97 (3)
O4—H4A0.81 (5)
O3i—Co1—O393.59 (13)H4A—O4—H4B110 (4)
O3i—Co1—O4i89.91 (9)C4—N1—C2117.3 (2)
O3—Co1—O4i175.63 (8)C4—N1—Co1117.59 (18)
O3i—Co1—O4175.63 (8)C2—N1—Co1125.10 (17)
O3—Co1—O489.91 (9)C4—N2—C1121.8 (2)
O4i—Co1—O486.72 (13)C4—N2—H2117 (3)
O3i—Co1—N1i87.93 (8)C1—N2—H2121 (3)
O3—Co1—N1i92.42 (9)O1—C1—C3127.3 (3)
O4i—Co1—N1i90.33 (8)O1—C1—N2118.2 (3)
O4—Co1—N1i89.30 (9)C3—C1—N2114.6 (3)
O3i—Co1—N192.42 (9)O2—C2—C3123.4 (3)
O3—Co1—N187.93 (8)O2—C2—N1118.1 (2)
O4i—Co1—N189.30 (9)C3—C2—N1118.5 (2)
O4—Co1—N190.33 (8)C1—C3—C2122.6 (3)
N1i—Co1—N1179.48 (13)C1—C3—H3117 (2)
Co1—O3—H3A107 (3)C2—C3—H3121 (2)
Co1—O3—H3B105 (3)N1—C4—N2124.9 (3)
H3A—O3—H3B109 (4)N1—C4—H4119 (2)
Co1—O4—H4A105 (3)N2—C4—H4116 (2)
Co1—O4—H4B122 (3)
O3i—Co1—N1—C4157.4 (2)C4—N1—C2—O2173.4 (3)
O3—Co1—N1—C463.9 (2)Co1—N1—C2—O28.5 (4)
O4i—Co1—N1—C4112.7 (2)C4—N1—C2—C36.1 (4)
O4—Co1—N1—C426.0 (2)Co1—N1—C2—C3171.9 (2)
N1i—Co1—N1—C469.4 (2)O1—C1—C3—C2177.5 (3)
O3i—Co1—N1—C224.6 (2)N2—C1—C3—C21.4 (4)
O3—Co1—N1—C2118.1 (2)O2—C2—C3—C1173.9 (3)
O4i—Co1—N1—C265.3 (2)N1—C2—C3—C15.6 (4)
O4—Co1—N1—C2152.0 (2)C2—N1—C4—N22.7 (4)
N1i—Co1—N1—C2108.7 (2)Co1—N1—C4—N2175.5 (2)
C4—N2—C1—O1178.7 (3)C1—N2—C4—N11.6 (5)
C4—N2—C1—C32.3 (4)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2···O2ii0.79 (4)2.12 (4)2.901 (3)169 (4)
N2—H2···O3iii0.79 (4)2.96 (4)3.523 (3)130 (3)
O3—H3A···O1iv0.84 (5)1.93 (5)2.748 (3)166 (4)
O3—H3A···O1v0.84 (5)2.76 (4)3.250 (3)119 (3)
O4—H4A···O1vi0.81 (5)1.93 (5)2.738 (3)174 (5)
O4—H4A···O1vii0.81 (5)2.75 (5)3.134 (3)111 (4)
O3—H3B···O2i0.84 (4)1.88 (4)2.652 (3)152 (4)
O4—H4B···O2viii0.82 (4)2.02 (4)2.825 (3)167 (4)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x, y+2, z1/2; (iii) x+1, y+2, z; (iv) x+1/2, y+5/2, z; (v) x+1/2, y+5/2, z+1/2; (vi) x+1/2, y+3/2, z; (vii) x+1/2, y+3/2, z+1/2; (viii) x+1/2, y1/2, z.
 

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