Diammonium diaqua-bis(malonato-κO,O')cobaltate(II) dihydrate.

The title complex, (NH(4))(2)[Co(C(3)H(3)O(4))(2)(H(2)O)(2)]·2H(2)O, features a six-coordinate Co atom located on a center of symmetry. The octa-hedral O(6) coordination geometry is defined by two bidentate malonate ligands and two water mol-ecules, with the latter in a trans configuration. The mol-ecules are linked through O-H⋯O and N-H⋯O hydrogen-bonding inter-actions, forming a three-dimensional supra-molecular network.

Related literature

For related literature, see: Delgado et al. (2006 ▶); Saadeh et al. (1993 ▶); Wang et al. (2005 ▶); Wuest (2005 ▶); Yolanda et al. (2002 ▶).

Experimental

Crystal data

(NH4)2[Co(C3H3O4)2(H2O)2]·2H2O

M = 371.17

Triclinic,

a = 6.950 (2) Å

b = 7.075 (2) Å

c = 7.433 (2) Å

α = 89.032 (5)°

β = 73.076 (5)°

γ = 88.062 (5)°

V = 349.45 (17) Å3

Z = 1

Mo Kα radiation

μ = 1.29 mm−1

T = 298 (2) K

0.24 × 0.21 × 0.18 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.747, T max = 0.801

1817 measured reflections

1285 independent reflections

1246 reflections with I > 2σ(I)

R int = 0.057

Refinement

R[F 2 > 2σ(F 2)] = 0.041

wR(F 2) = 0.107

S = 1.09

1285 reflections

97 parameters

4 restraints

H-atom parameters constrained

Δρmax = 0.39 e Å−3

Δρmin = −0.76 e Å−3

Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1996 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808004625/tk2245sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808004625/tk2245Isup2.hkl

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

(NH4)2[Co(C3H3O4)2(H2O)2]·2H2O	Z = 1
Mr = 371.17	F000 = 193
Triclinic, P1	Dx = 1.764 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 6.950 (2) Å	Cell parameters from 1285 reflections
b = 7.075 (2) Å	θ = 2.9–25.5º
c = 7.433 (2) Å	µ = 1.29 mm−1
α = 89.032 (5)º	T = 298 (2) K
β = 73.076 (5)º	Block, purple
γ = 88.062 (5)º	0.24 × 0.21 × 0.18 mm
V = 349.45 (17) Å3

Bruker SMART APEX CCD diffractometer	1285 independent reflections
Radiation source: fine-focus sealed tube	1246 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.057
T = 298(2) K	θmax = 25.5º
φ and ω scans	θmin = 2.9º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	h = −8→8
Tmin = 0.747, Tmax = 0.801	k = −7→8
1817 measured reflections	l = −6→8

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)] = 0.041	H-atom parameters constrained
wR(F2) = 0.107	w = 1/[σ2(Fo2) + (0.0668P)2 + 0.0816P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
1285 reflections	Δρmax = 0.39 e Å−3
97 parameters	Δρmin = −0.76 e Å−3
4 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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
Co1	0.0000	1.0000	0.5000	0.0246 (2)
C1	0.2349 (4)	0.7294 (4)	0.2083 (4)	0.0302 (6)
C2	0.3182 (4)	0.6385 (4)	0.3572 (4)	0.0371 (7)
H2A	0.3696	0.5128	0.3143	0.045*
H2B	0.4320	0.7108	0.3638	0.045*
C3	0.1802 (4)	0.6198 (3)	0.5553 (3)	0.0265 (5)
N1	0.1772 (4)	0.2806 (4)	0.0011 (3)	0.0438 (6)
H1B	0.0825	0.2715	0.1031	0.053*
H1A	0.2558	0.1845	−0.0309	0.053*
H1C	0.1082	0.3123	−0.0726	0.053*
H1D	0.2470	0.3754	0.0071	0.053*
O1	0.1213 (3)	0.8738 (3)	0.2439 (2)	0.0322 (4)
O2	0.2920 (4)	0.6563 (3)	0.0484 (3)	0.0501 (6)
O3	0.0789 (3)	0.7649 (2)	0.6328 (2)	0.0315 (4)
O4	0.1752 (3)	0.4670 (2)	0.6380 (3)	0.0371 (5)
O5	0.2733 (3)	1.1242 (3)	0.4906 (3)	0.0347 (5)
H5A	0.3694	1.1179	0.3893	0.042*
H5B	0.2513	1.2374	0.5296	0.042*
O6	0.6141 (3)	0.0563 (3)	0.2034 (3)	0.0391 (5)
H6B	0.7011	0.0079	0.2521	0.047*
H6A	0.6729	0.1133	0.1038	0.047*

	U11	U22	U33	U12	U13	U23
Co1	0.0283 (3)	0.0183 (3)	0.0245 (3)	0.00435 (19)	−0.0037 (2)	−0.00096 (19)
C1	0.0355 (14)	0.0214 (13)	0.0272 (13)	−0.0012 (11)	0.0012 (11)	−0.0005 (10)
C2	0.0345 (15)	0.0327 (15)	0.0364 (15)	0.0115 (12)	0.0003 (12)	0.0024 (12)
C3	0.0301 (13)	0.0227 (13)	0.0276 (13)	0.0007 (10)	−0.0103 (11)	−0.0007 (10)
N1	0.0573 (17)	0.0370 (14)	0.0322 (13)	0.0090 (12)	−0.0063 (12)	−0.0035 (10)
O1	0.0394 (11)	0.0270 (10)	0.0266 (9)	0.0088 (8)	−0.0047 (8)	−0.0021 (7)
O2	0.0817 (18)	0.0295 (11)	0.0280 (11)	0.0148 (11)	−0.0001 (11)	−0.0061 (8)
O3	0.0435 (11)	0.0218 (9)	0.0250 (9)	0.0067 (8)	−0.0040 (8)	0.0008 (7)
O4	0.0534 (13)	0.0203 (10)	0.0353 (11)	0.0045 (9)	−0.0099 (9)	0.0013 (8)
O5	0.0310 (10)	0.0241 (10)	0.0430 (11)	0.0009 (8)	−0.0012 (8)	−0.0054 (8)
O6	0.0400 (11)	0.0414 (12)	0.0322 (11)	−0.0001 (9)	−0.0054 (9)	0.0059 (9)

Co1—O1	2.0502 (18)	C2—H2B	0.9699
Co1—O1i	2.0502 (18)	C3—O4	1.231 (3)
Co1—O3i	2.0592 (17)	C3—O3	1.272 (3)
Co1—O3	2.0592 (17)	N1—H1B	0.8500
Co1—O5i	2.1020 (19)	N1—H1A	0.8500
Co1—O5	2.1020 (19)	N1—H1C	0.8500
C1—O2	1.252 (3)	N1—H1D	0.8500
C1—O1	1.253 (3)	O5—H5A	0.8498
C1—C2	1.516 (4)	O5—H5B	0.8498
C2—C3	1.512 (4)	O6—H6B	0.8500
C2—H2A	0.9699	O6—H6A	0.8378
O1—Co1—O1i	180	C1—C2—H2A	107.8
O1—Co1—O3i	89.76 (7)	C3—C2—H2B	107.3
O1i—Co1—O3i	90.24 (7)	C1—C2—H2B	107.8
O1—Co1—O3	90.24 (7)	H2A—C2—H2B	107.1
O1i—Co1—O3	89.76 (7)	O4—C3—O3	122.4 (2)
O3i—Co1—O3	180	O4—C3—C2	119.0 (2)
O1—Co1—O5i	87.61 (8)	O3—C3—C2	118.6 (2)
O1i—Co1—O5i	92.39 (8)	H1B—N1—H1A	116.6
O3i—Co1—O5i	90.37 (8)	H1B—N1—H1C	99.2
O3—Co1—O5i	89.63 (8)	H1A—N1—H1C	116.0
O1—Co1—O5	92.39 (8)	H1B—N1—H1D	109.3
O1i—Co1—O5	87.61 (8)	H1A—N1—H1D	108.6
O3i—Co1—O5	89.63 (8)	H1C—N1—H1D	106.4
O3—Co1—O5	90.37 (8)	C1—O1—Co1	127.52 (17)
O5i—Co1—O5	180	C3—O3—Co1	127.00 (16)
O2—C1—O1	122.7 (3)	Co1—O5—H5A	118.7
O2—C1—C2	116.3 (2)	Co1—O5—H5B	109.9
O1—C1—C2	121.0 (2)	H5A—O5—H5B	111.0
C3—C2—C1	118.6 (2)	H6B—O6—H6A	109.3
C3—C2—H2A	107.7

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O6ii	0.85	1.90	2.723 (3)	164
O5—H5B···O4ii	0.85	1.82	2.663 (3)	172
O6—H6A···O1iii	0.84	2.57	3.336 (3)	153
O6—H6A···O2iii	0.84	1.95	2.704 (3)	149
O6—H6B···O3iv	0.85	2.57	3.063 (3)	118
O6—H6B···O5iv	0.85	2.17	2.879 (3)	141
N1—H1A···O6v	0.85	2.16	2.950 (3)	155
N1—H1B···O3vi	0.85	1.97	2.805 (3)	165
N1—H1C···O4vii	0.85	2.33	2.988 (3)	135
N1—H1D···O2	0.85	2.06	2.857 (4)	155

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O6i	0.85	1.90	2.723 (3)	164
O5—H5B⋯O4i	0.85	1.82	2.663 (3)	172
O6—H6A⋯O1ii	0.84	2.57	3.336 (3)	153
O6—H6A⋯O2ii	0.84	1.95	2.704 (3)	149
O6—H6B⋯O3iii	0.85	2.57	3.063 (3)	118
O6—H6B⋯O5iii	0.85	2.17	2.879 (3)	141
N1—H1A⋯O6iv	0.85	2.16	2.950 (3)	155
N1—H1B⋯O3v	0.85	1.97	2.805 (3)	165
N1—H1C⋯O4vi	0.85	2.33	2.988 (3)	135
N1—H1D⋯O2	0.85	2.06	2.857 (4)	155

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .