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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019093/tk6134sup1.cif
Contains datablocks I, publ

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019093/tk6134Isup2.hkl
Contains datablock I

CCDC reference: 225647

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

Computing details top

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) top
Crystal data top
[Co(C2H3O2)2(H2O)4]F(000) = 258
Mr = 249.08Dx = 1.767 Mg m3
Monoclinic, P21/cMelting point: not measured K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 4.7744 (3) ÅCell parameters from 6622 reflections
b = 11.8425 (8) Åθ = 3.0–37.5°
c = 8.2904 (6) ŵ = 1.85 mm1
β = 93.142 (2)°T = 153 K
V = 468.04 (5) Å3Cuboid, pink
Z = 20.48 × 0.42 × 0.38 mm
Data collection top
Bruker AXS CCD
diffractometer
2429 independent reflections
Radiation source: sealed tube2241 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 37.5°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 87
Tmin = 0.430, Tmax = 0.499k = 020
9443 measured reflectionsl = 014
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.018All H-atom parameters refined
wR(F2) = 0.047 w = 1/[σ2(Fo2) + (0.0215P)2 + 0.1094P]
where P = (Fo2 + 2Fc2)/3
S = 1.08(Δ/σ)max < 0.001
2429 reflectionsΔρmax = 0.47 e Å3
90 parametersΔρmin = 0.46 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.041 (2)
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
Co0.00000.00000.00000.00986 (4)
O10.23355 (10)0.14910 (4)0.01084 (6)0.01385 (8)
O20.07771 (11)0.25626 (4)0.14962 (7)0.01853 (10)
C10.13738 (12)0.24507 (5)0.05703 (7)0.01229 (9)
C20.28889 (16)0.34804 (6)0.00700 (9)0.01865 (12)
H210.237 (3)0.4141 (13)0.0513 (18)0.039 (4)*
H220.480 (3)0.3386 (17)0.0043 (18)0.047 (5)*
H230.244 (4)0.3592 (14)0.113 (2)0.051 (5)*
O30.24129 (10)0.04740 (4)0.20619 (6)0.01468 (8)
H310.223 (3)0.1168 (13)0.2040 (18)0.037 (4)*
H320.405 (3)0.0272 (12)0.2075 (18)0.030 (3)*
O40.28363 (10)0.08242 (4)0.14784 (6)0.01324 (8)
H410.409 (3)0.1183 (12)0.0995 (17)0.035 (3)*
H420.214 (3)0.1293 (12)0.2165 (17)0.034 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.00836 (5)0.00904 (5)0.01195 (5)0.00016 (3)0.00149 (3)0.00024 (3)
O10.01142 (18)0.01059 (17)0.0192 (2)0.00011 (13)0.00258 (14)0.00179 (15)
O20.0168 (2)0.0139 (2)0.0240 (2)0.00023 (16)0.00709 (17)0.00448 (17)
C10.0121 (2)0.0109 (2)0.0139 (2)0.00058 (17)0.00055 (17)0.00111 (17)
C20.0212 (3)0.0124 (2)0.0220 (3)0.0038 (2)0.0015 (2)0.0007 (2)
O30.01304 (19)0.0145 (2)0.01613 (19)0.00094 (15)0.00290 (15)0.00142 (15)
O40.01089 (17)0.01260 (18)0.01591 (19)0.00083 (14)0.00217 (14)0.00264 (15)
Geometric parameters (Å, º) top
Co—O12.0929 (5)C1—C21.5001 (9)
Co—O1i2.0929 (5)C2—H210.946 (15)
Co—O32.0853 (5)C2—H220.921 (15)
Co—O3i2.0853 (5)C2—H230.929 (16)
Co—O42.1144 (5)O3—H310.827 (15)
Co—O4i2.1144 (5)O3—H320.817 (15)
O1—C11.2767 (8)O4—H410.821 (15)
O2—C11.2550 (8)O4—H420.849 (15)
O1—Co—O390.54 (2)O2—C1—O1123.11 (6)
O1—Co—O489.72 (2)O2—C1—C2119.55 (6)
O3—Co—O490.48 (2)O1—C1—C2117.32 (6)
O1i—Co—O1180.0C1—C2—H21112.6 (9)
O1—Co—O3i89.46 (2)C1—C2—H22110.6 (12)
O1—Co—O4i90.28 (2)H21—C2—H22108.7 (14)
O3—Co—O4i89.52 (2)C1—C2—H23108.6 (10)
O3—Co—O3i180.0H21—C2—H23107.4 (14)
O1i—Co—O389.46 (2)H22—C2—H23108.8 (14)
O1i—Co—O490.28 (2)Co—O3—H31101.3 (10)
O3i—Co—O489.52 (2)Co—O3—H32114.6 (10)
O4i—Co—O4180.0H31—O3—H32113.2 (14)
O1i—Co—O3i90.54 (2)Co—O4—H41115.5 (9)
O1i—Co—O4i89.72 (2)Co—O4—H42116.8 (9)
O3i—Co—O4i90.48 (2)H41—O4—H42103.7 (13)
C1—O1—Co125.47 (4)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H31···O20.83 (2)1.84 (2)2.6282 (8)160 (2)
O3—H32···O4ii0.82 (2)2.05 (2)2.8041 (7)153 (1)
O4—H41···O1iii0.82 (2)1.93 (2)2.7084 (7)159 (1)
O4—H42···O2iv0.85 (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, z1/2.
 

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