Diaqua­bis(6-oxo-1,4,5,6-tetra­hydro­pyridazine-3-carboxyl­ato)cobalt(II) dihydrate

In the title complex, [Co(C₅H₅N₂O₃)₂(H₂O)₂]·2H₂O, the Co^II 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 Co^II ion located on an inversion center.

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

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Computing details

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

Crystal data

[Co(C5H5N2O3)2(H2O)2]·2H2O	F(000) = 426
Mr = 413.21	Dx = 1.637 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1938 reflections
a = 5.727 (9) Å	θ = 2.8–25.0°
b = 18.48 (3) Å	µ = 1.08 mm^−1
c = 8.673 (11) Å	T = 294 K
β = 114.07 (8)°	Block, orange
V = 838 (2) Å^3	0.20 × 0.12 × 0.08 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	1429 independent reflections
Radiation source: fine-focus sealed tube	1095 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.099
φ and ω scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −6→3
Tmin = 0.812, Tmax = 0.918	k = −19→21
3524 measured reflections	l = −10→10

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.083	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.201	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.085P)^2 + 4.3246P] where P = (Fo^2 + 2Fc^2)/3
1429 reflections	(Δ/σ)max < 0.001
115 parameters	Δρmax = 1.31 e Å^−3
4 restraints	Δρmin = −0.77 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	1.0000	0.0000	0.0000	0.0202 (4)
O1	1.2325 (9)	0.0894 (2)	0.0133 (6)	0.0261 (11)
O2	1.3997 (10)	0.1928 (3)	0.1620 (7)	0.0306 (12)
O3	0.6560 (9)	0.0672 (3)	0.4887 (6)	0.0374 (13)
N1	0.9611 (9)	0.0644 (3)	0.1973 (7)	0.0186 (11)
N2	0.8069 (10)	0.0482 (3)	0.2834 (7)	0.0232 (13)
H2B	0.6461	0.0473	0.2089	0.028*
C1	1.2577 (11)	0.1366 (3)	0.1281 (8)	0.0212 (14)
C2	1.1015 (12)	0.1232 (4)	0.2375 (8)	0.0220 (14)
C3	1.1096 (15)	0.1756 (4)	0.3750 (10)	0.0327 (17)
H3A	0.9932	0.2153	0.3237	0.039*
H3B	1.2807	0.1954	0.4299	0.039*
C4	1.0349 (13)	0.1387 (4)	0.5107 (10)	0.0318 (17)
H4C	1.1831	0.1142	0.5930	0.038*
H4D	0.9816	0.1755	0.5694	0.038*
C5	0.8154 (12)	0.0835 (4)	0.4289 (8)	0.0242 (15)
O4	0.6629 (8)	0.0554 (3)	−0.1858 (6)	0.0258 (11)
H4A	0.6550	0.0992	−0.1588	0.031*
H4B	0.6400	0.0470	−0.2873	0.031*
O5	0.6331 (10)	0.3040 (3)	0.4150 (7)	0.0367 (13)
H5A	0.5646	0.2715	0.3406	0.044*
H5B	0.6156	0.2886	0.5021	0.044*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0143 (6)	0.0251 (7)	0.0213 (7)	−0.0024 (5)	0.0075 (5)	−0.0049 (5)
O1	0.021 (2)	0.029 (3)	0.034 (3)	−0.0068 (19)	0.017 (2)	−0.007 (2)
O2	0.036 (3)	0.033 (3)	0.029 (3)	−0.011 (2)	0.020 (2)	−0.004 (2)
O3	0.027 (3)	0.066 (4)	0.025 (3)	−0.009 (2)	0.016 (2)	−0.003 (2)
N1	0.011 (2)	0.021 (3)	0.023 (3)	−0.001 (2)	0.006 (2)	−0.001 (2)
N2	0.010 (2)	0.035 (3)	0.025 (3)	−0.005 (2)	0.007 (2)	−0.001 (2)
C1	0.014 (3)	0.020 (4)	0.030 (4)	−0.002 (3)	0.009 (3)	0.002 (3)
C2	0.015 (3)	0.028 (4)	0.024 (3)	0.000 (3)	0.010 (3)	−0.002 (3)
C3	0.034 (4)	0.035 (4)	0.037 (4)	−0.012 (3)	0.023 (4)	−0.012 (3)
C4	0.021 (4)	0.045 (5)	0.030 (4)	−0.010 (3)	0.010 (3)	−0.013 (3)
C5	0.013 (3)	0.032 (4)	0.026 (4)	0.001 (3)	0.006 (3)	0.004 (3)
O4	0.023 (2)	0.030 (3)	0.020 (2)	0.0031 (19)	0.0042 (19)	−0.0025 (18)
O5	0.043 (3)	0.046 (3)	0.032 (3)	−0.011 (2)	0.026 (3)	−0.008 (2)

Geometric parameters (Å, º)

Co1—O1^i	2.096 (5)	C1—C2	1.566 (9)
Co1—O1	2.096 (5)	C2—C3	1.522 (9)
Co1—N1	2.169 (6)	C3—C4	1.563 (11)
Co1—N1^i	2.169 (6)	C3—H3A	0.9700
Co1—O4^i	2.199 (5)	C3—H3B	0.9700
Co1—O4	2.199 (5)	C4—C5	1.549 (9)
O1—C1	1.286 (8)	C4—H4C	0.9700
O2—C1	1.278 (8)	C4—H4D	0.9700
O3—C5	1.257 (8)	O4—H4A	0.8487
N1—C2	1.311 (8)	O4—H4B	0.8500
N1—N2	1.402 (6)	O5—H5A	0.8504
N2—C5	1.403 (9)	O5—H5B	0.8504
N2—H2B	0.8832
O1^i—Co1—O1	180.00 (15)	O1—C1—C2	116.8 (5)
O1^i—Co1—N1	102.1 (2)	N1—C2—C3	123.7 (6)
O1—Co1—N1	77.9 (2)	N1—C2—C1	114.2 (5)
O1^i—Co1—N1^i	77.9 (2)	C3—C2—C1	122.1 (6)
O1—Co1—N1^i	102.1 (2)	C2—C3—C4	112.5 (6)
N1—Co1—N1^i	180.0 (3)	C2—C3—H3A	109.1
O1^i—Co1—O4^i	91.2 (2)	C4—C3—H3A	109.1
O1—Co1—O4^i	88.8 (2)	C2—C3—H3B	109.1
N1—Co1—O4^i	91.1 (2)	C4—C3—H3B	109.1
N1^i—Co1—O4^i	88.9 (2)	H3A—C3—H3B	107.8
O1^i—Co1—O4	88.8 (2)	C5—C4—C3	111.3 (6)
O1—Co1—O4	91.2 (2)	C5—C4—H4C	109.4
N1—Co1—O4	88.9 (2)	C3—C4—H4C	109.4
N1^i—Co1—O4	91.1 (2)	C5—C4—H4D	109.4
O4^i—Co1—O4	180.0 (3)	C3—C4—H4D	109.4
C1—O1—Co1	116.4 (4)	H4C—C4—H4D	108.0
C2—N1—N2	119.1 (5)	O3—C5—N2	119.7 (6)
C2—N1—Co1	114.6 (4)	O3—C5—C4	124.0 (6)
N2—N1—Co1	126.3 (4)	N2—C5—C4	116.2 (6)
N1—N2—C5	125.6 (5)	Co1—O4—H4A	111.8
N1—N2—H2B	108.0	Co1—O4—H4B	113.1
C5—N2—H2B	108.1	H4A—O4—H4B	117.2
O2—C1—O1	126.1 (6)	H5A—O5—H5B	104.6
O2—C1—C2	117.2 (6)
N1^i—Co1—O1—C1	−176.7 (4)	N2—N1—C2—C3	0.5 (9)
N1—Co1—O1—C1	3.3 (4)	Co1—N1—C2—C3	−178.6 (5)
O4—Co1—O1—C1	91.9 (5)	N2—N1—C2—C1	−178.0 (5)
O4^i—Co1—O1—C1	−88.1 (5)	Co1—N1—C2—C1	3.0 (7)
O1—Co1—N1—C2	−3.4 (4)	O2—C1—C2—N1	−179.6 (6)
O1^i—Co1—N1—C2	176.6 (4)	O1—C1—C2—N1	−0.2 (8)
O4—Co1—N1—C2	−94.9 (5)	O2—C1—C2—C3	1.9 (9)
O4^i—Co1—N1—C2	85.1 (5)	O1—C1—C2—C3	−178.7 (6)
O1—Co1—N1—N2	177.6 (5)	N1—C2—C3—C4	24.5 (10)
O1^i—Co1—N1—N2	−2.4 (5)	C1—C2—C3—C4	−157.1 (6)
O4—Co1—N1—N2	86.1 (5)	C2—C3—C4—C5	−38.2 (9)
O4^i—Co1—N1—N2	−93.9 (5)	N1—N2—C5—O3	175.4 (6)
C2—N1—N2—C5	−10.3 (9)	N1—N2—C5—C4	−7.3 (9)
Co1—N1—N2—C5	168.6 (5)	C3—C4—C5—O3	−151.7 (7)
Co1—O1—C1—O2	176.5 (5)	C3—C4—C5—N2	31.1 (9)
Co1—O1—C1—C2	−2.8 (7)

Symmetry code: (i) −x+2, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2B···O1^ii	0.88	2.41	3.256 (9)	160
N2—H2B···O4^iii	0.88	2.55	3.125 (8)	124
O4—H4A···O5^iv	0.85	1.92	2.769 (8)	176
O4—H4B···O3^v	0.85	2.02	2.816 (8)	156
O5—H5A···O2^ii	0.85	2.05	2.903 (8)	180
O5—H5B···O2^vi	0.85	2.23	2.952 (8)	143

Symmetry codes: (ii) x−1, y, z; (iii) −x+1, −y, −z; (iv) x, −y+1/2, z−1/2; (v) x, y, z−1; (vi) x−1, −y+1/2, z+1/2.