Cobalt di­acetate tetrahydrate

The crystal structure of tetra-aqua-bis­(acetato-O)­cobalt(II), Co(C₂H₃O₂)₂(H₂O)₄, has been determined at 153 K, providing a precise description of the geometric parameters and details of the hydrogen-bonding system operating in the crystal.

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean [sigma](C-C) = 0.001 Å
• R factor = 0.018
• wR factor = 0.047
• Data-to-parameter ratio = 27.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Co     -   O3       =      14.42 su

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          3
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co     -   O1       =       9.35 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co     -   O4       =       9.58 su

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 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
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

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

(I)

Crystal data

[Co(C2H3O2)2(H2O)4]	F(000) = 258
Mr = 249.08	Dx = 1.767 Mg m^−3
Monoclinic, P21/c	Melting point: not measured K
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71073 Å
a = 4.7744 (3) Å	Cell parameters from 6622 reflections
b = 11.8425 (8) Å	θ = 3.0–37.5°
c = 8.2904 (6) Å	µ = 1.85 mm^−1
β = 93.142 (2)°	T = 153 K
V = 468.04 (5) Å^3	Cuboid, pink
Z = 2	0.48 × 0.42 × 0.38 mm

Data collection

Bruker AXS CCD diffractometer	2429 independent reflections
Radiation source: sealed tube	2241 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 37.5°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −8→7
Tmin = 0.430, Tmax = 0.499	k = 0→20
9443 measured reflections	l = 0→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.018	All H-atom parameters refined
wR(F^2) = 0.047	w = 1/[σ^2(Fo^2) + (0.0215P)^2 + 0.1094P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
2429 reflections	Δρmax = 0.47 e Å^−3
90 parameters	Δρmin = −0.46 e Å^−3
0 restraints	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.041 (2)

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
Co	0.0000	0.0000	0.0000	0.00986 (4)
O1	−0.23355 (10)	0.14910 (4)	0.01084 (6)	0.01385 (8)
O2	0.07771 (11)	0.25626 (4)	0.14962 (7)	0.01853 (10)
C1	−0.13738 (12)	0.24507 (5)	0.05703 (7)	0.01229 (9)
C2	−0.28889 (16)	0.34804 (6)	−0.00700 (9)	0.01865 (12)
H21	−0.237 (3)	0.4141 (13)	0.0513 (18)	0.039 (4)*
H22	−0.480 (3)	0.3386 (17)	−0.0043 (18)	0.047 (5)*
H23	−0.244 (4)	0.3592 (14)	−0.113 (2)	0.051 (5)*
O3	0.24129 (10)	0.04740 (4)	0.20619 (6)	0.01468 (8)
H31	0.223 (3)	0.1168 (13)	0.2040 (18)	0.037 (4)*
H32	0.405 (3)	0.0272 (12)	0.2075 (18)	0.030 (3)*
O4	0.28363 (10)	0.08242 (4)	−0.14784 (6)	0.01324 (8)
H41	0.409 (3)	0.1183 (12)	−0.0995 (17)	0.035 (3)*
H42	0.214 (3)	0.1293 (12)	−0.2165 (17)	0.034 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.00836 (5)	0.00904 (5)	0.01195 (5)	−0.00016 (3)	−0.00149 (3)	−0.00024 (3)
O1	0.01142 (18)	0.01059 (17)	0.0192 (2)	−0.00011 (13)	−0.00258 (14)	−0.00179 (15)
O2	0.0168 (2)	0.0139 (2)	0.0240 (2)	0.00023 (16)	−0.00709 (17)	−0.00448 (17)
C1	0.0121 (2)	0.0109 (2)	0.0139 (2)	0.00058 (17)	0.00055 (17)	−0.00111 (17)
C2	0.0212 (3)	0.0124 (2)	0.0220 (3)	0.0038 (2)	−0.0015 (2)	0.0007 (2)
O3	0.01304 (19)	0.0145 (2)	0.01613 (19)	0.00094 (15)	−0.00290 (15)	−0.00142 (15)
O4	0.01089 (17)	0.01260 (18)	0.01591 (19)	−0.00083 (14)	−0.00217 (14)	0.00264 (15)

Geometric parameters (Å, º)

Co—O1	2.0929 (5)	C1—C2	1.5001 (9)
Co—O1^i	2.0929 (5)	C2—H21	0.946 (15)
Co—O3	2.0853 (5)	C2—H22	0.921 (15)
Co—O3^i	2.0853 (5)	C2—H23	0.929 (16)
Co—O4	2.1144 (5)	O3—H31	0.827 (15)
Co—O4^i	2.1144 (5)	O3—H32	0.817 (15)
O1—C1	1.2767 (8)	O4—H41	0.821 (15)
O2—C1	1.2550 (8)	O4—H42	0.849 (15)
O1—Co—O3	90.54 (2)	O2—C1—O1	123.11 (6)
O1—Co—O4	89.72 (2)	O2—C1—C2	119.55 (6)
O3—Co—O4	90.48 (2)	O1—C1—C2	117.32 (6)
O1^i—Co—O1	180.0	C1—C2—H21	112.6 (9)
O1—Co—O3^i	89.46 (2)	C1—C2—H22	110.6 (12)
O1—Co—O4^i	90.28 (2)	H21—C2—H22	108.7 (14)
O3—Co—O4^i	89.52 (2)	C1—C2—H23	108.6 (10)
O3—Co—O3^i	180.0	H21—C2—H23	107.4 (14)
O1^i—Co—O3	89.46 (2)	H22—C2—H23	108.8 (14)
O1^i—Co—O4	90.28 (2)	Co—O3—H31	101.3 (10)
O3^i—Co—O4	89.52 (2)	Co—O3—H32	114.6 (10)
O4^i—Co—O4	180.0	H31—O3—H32	113.2 (14)
O1^i—Co—O3^i	90.54 (2)	Co—O4—H41	115.5 (9)
O1^i—Co—O4^i	89.72 (2)	Co—O4—H42	116.8 (9)
O3^i—Co—O4^i	90.48 (2)	H41—O4—H42	103.7 (13)
C1—O1—Co	125.47 (4)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H31···O2	0.83 (2)	1.84 (2)	2.6282 (8)	160 (2)
O3—H32···O4^ii	0.82 (2)	2.05 (2)	2.8041 (7)	153 (1)
O4—H41···O1^iii	0.82 (2)	1.93 (2)	2.7084 (7)	159 (1)
O4—H42···O2^iv	0.85 (2)	1.85 (2)	2.6935 (7)	174 (1)

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