Diaqua-bis(pyrimidine-2-carboxylic acid-κN,O)cobalt(II) dichloride.

In the title salt, [Co(C(5)H(4)N(2)O(2))(2)(H(2)O)(2)]Cl(2), the Co(II) ion is located on an inversion center. It is chelated by two neutral pyrimidine-2-carboxylic acid molecules and is coordinated by two water mol-ecules in an octa-hedral coordination geometry. The cations and anions are linked via O-H⋯Cl hydrogen bonds into a layer structure; an intra-molecular O-H⋯N hydrogen bond connects the carboxylic acid group to the pyrimidine N atom.

Related literature

For general background, see: Cheng et al. (2000 ▶); Wu et al. (2003 ▶). For related structures, see: Rodriquez-Dieguez et al. (2007 ▶); Zhang et al. (2008 ▶).

Experimental

Crystal data

[Co(C5H4N2O2)2(H2O)2]Cl2

M = 414.07

Monoclinic,

a = 6.2803 (8) Å

b = 10.361 (2) Å

c = 11.906 (2) Å

β = 95.254 (15)°

V = 771.5 (2) Å3

Z = 2

Mo Kα radiation

μ = 1.49 mm−1

T = 293 (2) K

0.25 × 0.12 × 0.10 mm

Data collection

Rigaku R-AXIS RAPID IP diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.726, T max = 0.862

7413 measured reflections

1763 independent reflections

1178 reflections with I > 2σ(I)

R int = 0.052

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.119

S = 1.12

1763 reflections

107 parameters

H-atom parameters constrained

Δρmax = 0.70 e Å−3

Δρmin = −0.72 e Å−3

Data collection: PROCESS-AUTO (Rigaku, 1998 ▶); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ▶); program(s) used to solve structure: SIR92 (Altomare et al., 1993 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807063258/ng2402sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807063258/ng2402Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C5H4N2O2)2(H2O)2]Cl2	F000 = 418
Mr = 414.07	Dx = 1.782 Mg m−3
Monoclinic, P21/n	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2668 reflections
a = 6.2803 (8) Å	θ = 3.5–24.5º
b = 10.361 (2) Å	µ = 1.49 mm−1
c = 11.906 (2) Å	T = 293 (2) K
β = 95.254 (15)º	Prism, pink
V = 771.5 (2) Å3	0.25 × 0.12 × 0.10 mm
Z = 2

Rigaku R-AXIS RAPID IP diffractometer	1763 independent reflections
Radiation source: fine-focus sealed tube	1178 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.052
Detector resolution: 10.0 pixels mm-1	θmax = 27.4º
T = 291(2) K	θmin = 3.4º
ω scans	h = −8→8
Absorption correction: multi-scan(ABSCOR; Higashi, 1995)	k = −12→13
Tmin = 0.726, Tmax = 0.862	l = −15→15
7413 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.040	H-atom parameters constrained
wR(F2) = 0.119	w = 1/[σ2(Fo2) + (0.0359P)2 + 1.9784P] where P = (Fo2 + 2Fc2)/3
S = 1.12	(Δ/σ)max < 0.001
1763 reflections	Δρmax = 0.70 e Å−3
107 parameters	Δρmin = −0.72 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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.

	x	y	z	Uiso*/Ueq
Co	0.5000	0.5000	0.5000	0.0257 (2)
Cl1	0.83609 (17)	0.85016 (10)	0.65401 (9)	0.0367 (3)
N1	0.6455 (5)	0.6498 (3)	0.4186 (3)	0.0250 (7)
N2	0.5891 (6)	0.8696 (3)	0.3695 (3)	0.0340 (8)
O1	0.3012 (4)	0.6537 (3)	0.5310 (2)	0.0329 (7)
O2	0.2425 (6)	0.8657 (3)	0.4995 (3)	0.0541 (9)
H2	0.2993	0.9247	0.4674	0.081*
O3	0.7051 (5)	0.5443 (3)	0.6466 (3)	0.0397 (7)
H3A	0.7018	0.4951	0.7142	0.060*
H3B	0.7642	0.6288	0.6649	0.060*
C1	0.3501 (6)	0.7589 (3)	0.4885 (3)	0.0268 (8)
C2	0.5395 (6)	0.7618 (4)	0.4203 (3)	0.0258 (8)
C3	0.7628 (8)	0.8641 (5)	0.3124 (4)	0.0415 (11)
H3	0.8027	0.9374	0.2746	0.050*
C4	0.8852 (7)	0.7540 (4)	0.3075 (4)	0.0381 (10)
H4	1.0058	0.7524	0.2677	0.046*
C5	0.8217 (6)	0.6467 (4)	0.3637 (3)	0.0323 (9)
H5	0.9021	0.5713	0.3635	0.039*

	U11	U22	U33	U12	U13	U23
Co	0.0300 (4)	0.0184 (4)	0.0294 (4)	0.0009 (3)	0.0068 (3)	0.0022 (3)
Cl1	0.0399 (6)	0.0365 (6)	0.0339 (6)	−0.0014 (5)	0.0045 (4)	−0.0036 (4)
N1	0.0274 (16)	0.0192 (15)	0.0289 (17)	−0.0015 (14)	0.0056 (13)	−0.0003 (13)
N2	0.0376 (19)	0.0261 (18)	0.039 (2)	−0.0039 (16)	0.0045 (16)	0.0076 (15)
O1	0.0352 (15)	0.0248 (14)	0.0410 (17)	0.0033 (13)	0.0157 (13)	0.0007 (13)
O2	0.058 (2)	0.0387 (19)	0.067 (3)	0.0051 (18)	0.0102 (19)	−0.0011 (18)
O3	0.0529 (19)	0.0332 (16)	0.0317 (16)	−0.0045 (15)	−0.0028 (14)	0.0010 (13)
C1	0.030 (2)	0.0167 (17)	0.034 (2)	0.0004 (16)	0.0038 (17)	−0.0033 (16)
C2	0.031 (2)	0.0210 (18)	0.025 (2)	−0.0024 (17)	0.0017 (16)	0.0000 (15)
C3	0.047 (3)	0.037 (2)	0.041 (3)	−0.010 (2)	0.007 (2)	0.014 (2)
C4	0.037 (2)	0.042 (3)	0.037 (2)	−0.007 (2)	0.0124 (19)	0.005 (2)
C5	0.028 (2)	0.036 (2)	0.033 (2)	0.0004 (19)	0.0047 (17)	−0.0040 (18)

Co—O1	2.077 (3)	O2—C1	1.309 (5)
Co—O1i	2.077 (3)	O2—H2	0.8200
Co—O3i	2.123 (3)	O3—H3A	0.9545
Co—O3	2.123 (3)	O3—H3B	0.9674
Co—N1i	2.085 (3)	C1—C2	1.501 (5)
Co—N1	2.085 (3)	C3—C4	1.379 (7)
N1—C5	1.337 (5)	C3—H3	0.9300
N1—C2	1.338 (5)	C4—C5	1.375 (6)
N2—C2	1.321 (5)	C4—H4	0.9300
N2—C3	1.338 (6)	C5—H5	0.9300
O1—C1	1.252 (5)
O1—Co—O1i	180.00 (16)	C1—O2—H2	109.5
O1—Co—N1i	101.08 (11)	Co—O3—H3A	121.3
O1i—Co—N1i	78.92 (11)	Co—O3—H3B	124.9
O1—Co—N1	78.92 (11)	H3A—O3—H3B	109.3
O1i—Co—N1	101.08 (11)	O1—C1—O2	123.2 (4)
N1i—Co—N1	180.00 (11)	O1—C1—C2	118.2 (3)
O1—Co—O3i	88.99 (12)	O2—C1—C2	118.6 (3)
O1i—Co—O3i	91.01 (12)	N2—C2—N1	126.0 (4)
N1i—Co—O3i	87.84 (12)	N2—C2—C1	119.7 (3)
N1—Co—O3i	92.16 (12)	N1—C2—C1	114.3 (3)
O1—Co—O3	91.01 (12)	N2—C3—C4	122.7 (4)
O1i—Co—O3	88.99 (12)	N2—C3—H3	118.6
N1i—Co—O3	92.16 (12)	C4—C3—H3	118.6
N1—Co—O3	87.84 (12)	C5—C4—C3	117.4 (4)
O3i—Co—O3	180.000 (1)	C5—C4—H4	121.3
C5—N1—C2	117.6 (3)	C3—C4—H4	121.3
C5—N1—Co	128.8 (3)	N1—C5—C4	120.5 (4)
C2—N1—Co	113.5 (2)	N1—C5—H5	119.7
C2—N2—C3	115.7 (4)	C4—C5—H5	119.7
C1—O1—Co	115.0 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···N2	0.82	2.32	2.784 (5)	116
O3—H3A···Cl1ii	0.95	2.20	3.140 (4)	168
O3—H3B···Cl1	0.97	2.34	3.273 (3)	161
C4—H4···Cl1iii	0.93	2.79	3.670 (5)	159

Co—O1	2.077 (3)
Co—O3	2.123 (3)
Co—N1	2.085 (3)

O1—Co—N1	78.92 (11)
O1—Co—O3	91.01 (12)
N1—Co—O3	87.84 (12)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2⋯N2	0.82	2.32	2.784 (5)	116
O3—H3A⋯Cl1i	0.95	2.20	3.140 (4)	168
O3—H3B⋯Cl1	0.97	2.34	3.273 (3)	161

Symmetry code: (i) .