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In the title complex, [Co(C5H5N2O3)2(H2O)2]·2H2O, the CoII ion is octa­hedrally coordinated by two O,N-bidentate 6-oxo-1,4,5,6-tetra­hydro­pyridazine-3-carboxyl­ate ions and two water mol­ecules. The complex mol­ecule is centrosymmetric, with the CoII ion located on an inversion center.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049427/xu2142sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049427/xu2142Isup2.hkl
Contains datablock I

CCDC reference: 634076

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.011 Å
  • R factor = 0.083
  • wR factor = 0.201
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.57 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 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 2 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); 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, 1997); software used to prepare material for publication: SHELXTL.

Diaquabis(6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylato)cobalt(II) dihydrate top
Crystal data top
[Co(C5H5N2O3)2(H2O)2]·2H2OF(000) = 426
Mr = 413.21Dx = 1.637 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1938 reflections
a = 5.727 (9) Åθ = 2.8–25.0°
b = 18.48 (3) ŵ = 1.08 mm1
c = 8.673 (11) ÅT = 294 K
β = 114.07 (8)°Block, orange
V = 838 (2) Å30.20 × 0.12 × 0.08 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
1429 independent reflections
Radiation source: fine-focus sealed tube1095 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.099
φ and ω scansθmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 63
Tmin = 0.812, Tmax = 0.918k = 1921
3524 measured reflectionsl = 1010
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)] = 0.083Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.201H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.085P)2 + 4.3246P]
where P = (Fo2 + 2Fc2)/3
1429 reflections(Δ/σ)max < 0.001
115 parametersΔρmax = 1.31 e Å3
4 restraintsΔρmin = 0.77 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
Co11.00000.00000.00000.0202 (4)
O11.2325 (9)0.0894 (2)0.0133 (6)0.0261 (11)
O21.3997 (10)0.1928 (3)0.1620 (7)0.0306 (12)
O30.6560 (9)0.0672 (3)0.4887 (6)0.0374 (13)
N10.9611 (9)0.0644 (3)0.1973 (7)0.0186 (11)
N20.8069 (10)0.0482 (3)0.2834 (7)0.0232 (13)
H2B0.64610.04730.20890.028*
C11.2577 (11)0.1366 (3)0.1281 (8)0.0212 (14)
C21.1015 (12)0.1232 (4)0.2375 (8)0.0220 (14)
C31.1096 (15)0.1756 (4)0.3750 (10)0.0327 (17)
H3A0.99320.21530.32370.039*
H3B1.28070.19540.42990.039*
C41.0349 (13)0.1387 (4)0.5107 (10)0.0318 (17)
H4C1.18310.11420.59300.038*
H4D0.98160.17550.56940.038*
C50.8154 (12)0.0835 (4)0.4289 (8)0.0242 (15)
O40.6629 (8)0.0554 (3)0.1858 (6)0.0258 (11)
H4A0.65500.09920.15880.031*
H4B0.64000.04700.28730.031*
O50.6331 (10)0.3040 (3)0.4150 (7)0.0367 (13)
H5A0.56460.27150.34060.044*
H5B0.61560.28860.50210.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0143 (6)0.0251 (7)0.0213 (7)0.0024 (5)0.0075 (5)0.0049 (5)
O10.021 (2)0.029 (3)0.034 (3)0.0068 (19)0.017 (2)0.007 (2)
O20.036 (3)0.033 (3)0.029 (3)0.011 (2)0.020 (2)0.004 (2)
O30.027 (3)0.066 (4)0.025 (3)0.009 (2)0.016 (2)0.003 (2)
N10.011 (2)0.021 (3)0.023 (3)0.001 (2)0.006 (2)0.001 (2)
N20.010 (2)0.035 (3)0.025 (3)0.005 (2)0.007 (2)0.001 (2)
C10.014 (3)0.020 (4)0.030 (4)0.002 (3)0.009 (3)0.002 (3)
C20.015 (3)0.028 (4)0.024 (3)0.000 (3)0.010 (3)0.002 (3)
C30.034 (4)0.035 (4)0.037 (4)0.012 (3)0.023 (4)0.012 (3)
C40.021 (4)0.045 (5)0.030 (4)0.010 (3)0.010 (3)0.013 (3)
C50.013 (3)0.032 (4)0.026 (4)0.001 (3)0.006 (3)0.004 (3)
O40.023 (2)0.030 (3)0.020 (2)0.0031 (19)0.0042 (19)0.0025 (18)
O50.043 (3)0.046 (3)0.032 (3)0.011 (2)0.026 (3)0.008 (2)
Geometric parameters (Å, º) top
Co1—O1i2.096 (5)C1—C21.566 (9)
Co1—O12.096 (5)C2—C31.522 (9)
Co1—N12.169 (6)C3—C41.563 (11)
Co1—N1i2.169 (6)C3—H3A0.9700
Co1—O4i2.199 (5)C3—H3B0.9700
Co1—O42.199 (5)C4—C51.549 (9)
O1—C11.286 (8)C4—H4C0.9700
O2—C11.278 (8)C4—H4D0.9700
O3—C51.257 (8)O4—H4A0.8487
N1—C21.311 (8)O4—H4B0.8500
N1—N21.402 (6)O5—H5A0.8504
N2—C51.403 (9)O5—H5B0.8504
N2—H2B0.8832
O1i—Co1—O1180.00 (15)O1—C1—C2116.8 (5)
O1i—Co1—N1102.1 (2)N1—C2—C3123.7 (6)
O1—Co1—N177.9 (2)N1—C2—C1114.2 (5)
O1i—Co1—N1i77.9 (2)C3—C2—C1122.1 (6)
O1—Co1—N1i102.1 (2)C2—C3—C4112.5 (6)
N1—Co1—N1i180.0 (3)C2—C3—H3A109.1
O1i—Co1—O4i91.2 (2)C4—C3—H3A109.1
O1—Co1—O4i88.8 (2)C2—C3—H3B109.1
N1—Co1—O4i91.1 (2)C4—C3—H3B109.1
N1i—Co1—O4i88.9 (2)H3A—C3—H3B107.8
O1i—Co1—O488.8 (2)C5—C4—C3111.3 (6)
O1—Co1—O491.2 (2)C5—C4—H4C109.4
N1—Co1—O488.9 (2)C3—C4—H4C109.4
N1i—Co1—O491.1 (2)C5—C4—H4D109.4
O4i—Co1—O4180.0 (3)C3—C4—H4D109.4
C1—O1—Co1116.4 (4)H4C—C4—H4D108.0
C2—N1—N2119.1 (5)O3—C5—N2119.7 (6)
C2—N1—Co1114.6 (4)O3—C5—C4124.0 (6)
N2—N1—Co1126.3 (4)N2—C5—C4116.2 (6)
N1—N2—C5125.6 (5)Co1—O4—H4A111.8
N1—N2—H2B108.0Co1—O4—H4B113.1
C5—N2—H2B108.1H4A—O4—H4B117.2
O2—C1—O1126.1 (6)H5A—O5—H5B104.6
O2—C1—C2117.2 (6)
N1i—Co1—O1—C1176.7 (4)N2—N1—C2—C30.5 (9)
N1—Co1—O1—C13.3 (4)Co1—N1—C2—C3178.6 (5)
O4—Co1—O1—C191.9 (5)N2—N1—C2—C1178.0 (5)
O4i—Co1—O1—C188.1 (5)Co1—N1—C2—C13.0 (7)
O1—Co1—N1—C23.4 (4)O2—C1—C2—N1179.6 (6)
O1i—Co1—N1—C2176.6 (4)O1—C1—C2—N10.2 (8)
O4—Co1—N1—C294.9 (5)O2—C1—C2—C31.9 (9)
O4i—Co1—N1—C285.1 (5)O1—C1—C2—C3178.7 (6)
O1—Co1—N1—N2177.6 (5)N1—C2—C3—C424.5 (10)
O1i—Co1—N1—N22.4 (5)C1—C2—C3—C4157.1 (6)
O4—Co1—N1—N286.1 (5)C2—C3—C4—C538.2 (9)
O4i—Co1—N1—N293.9 (5)N1—N2—C5—O3175.4 (6)
C2—N1—N2—C510.3 (9)N1—N2—C5—C47.3 (9)
Co1—N1—N2—C5168.6 (5)C3—C4—C5—O3151.7 (7)
Co1—O1—C1—O2176.5 (5)C3—C4—C5—N231.1 (9)
Co1—O1—C1—C22.8 (7)
Symmetry code: (i) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2B···O1ii0.882.413.256 (9)160
N2—H2B···O4iii0.882.553.125 (8)124
O4—H4A···O5iv0.851.922.769 (8)176
O4—H4B···O3v0.852.022.816 (8)156
O5—H5A···O2ii0.852.052.903 (8)180
O5—H5B···O2vi0.852.232.952 (8)143
Symmetry codes: (ii) x1, y, z; (iii) x+1, y, z; (iv) x, y+1/2, z1/2; (v) x, y, z1; (vi) x1, y+1/2, z+1/2.
 

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