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In the title compound, [Co2(C10H8O5)2(H2O)8]·4H2O, two tetra­aqua­cobalt(II) cations are bridged by two 3-(4-carboxyl­atophen­oxy)propionate dianions across a center of inversion, giving rise to a dinuclear mol­ecule; the coordinating O atoms that comprise the octa­hedral coordination polyhedron around the metal are cis to each other. Hydrogen bonds link the dinuclear mol­ecules into a three-dimensional network. The disordered uncoordinated water mol­ecules occupy cavities within the framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806032612/hg2081sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806032612/hg2081Isup2.hkl
Contains datablock I

CCDC reference: 621345

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • H-atom completeness 81%
  • Disorder in solvent or counterion
  • R factor = 0.047
  • wR factor = 0.173
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O5W' .. O5W .. 1.93 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.
PLAT430_ALERT_2_A Short Inter D...A Contact  O5W'   ..  O5W"    ..       1.95 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.
PLAT430_ALERT_2_A Short Inter D...A Contact  O5W"   ..  O5W     ..       2.16 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.

Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O5W' .. O5W" .. 2.84 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5W'   ..  O5W     ..       2.84 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5W"   ..  O5W     ..       2.84 Ang.
Author Response: Two water molecules are disordered over three positions. The three positions are refined with 2/3 occupancies. Hydrogen atoms were not added.

Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 750.38 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 20.00 240.22 H 1.01 32.00 32.26 O 16.00 22.02 352.30 Co 58.93 2.00 117.87 Calculated formula weight 742.64 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 750.38 PLAT044_ALERT_1_C Calculated and Reported Dx Differ .............. ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.01 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co1 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.46 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 67.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O5W" PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O5W PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C20 H40 Co2 O22 Atom count from the _atom_site data: C20 H32 Co2 O22.02 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C20 H40 Co2 O22 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 40.00 40.00 0.00 H 80.00 64.00 16.00 Co 4.00 4.00 0.00 O 44.00 44.04 -0.04
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[µ-3-(4-carboxylatophenoxy)propionato-κ2O:O']bis[tetraaquacobalt(II)] tetrahydrate top
Crystal data top
[Co2(C10H8O5)2(H2O)8]·4H2OF(000) = 780
Mr = 750.38Dx = 1.669 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9413 reflections
a = 18.277 (4) Åθ = 3.0–27.5°
b = 7.281 (2) ŵ = 1.20 mm1
c = 11.303 (2) ÅT = 295 K
β = 96.84 (2)°Block, pink
V = 1493.4 (5) Å30.37 × 0.29 × 0.18 mm
Z = 2
Data collection top
Rigaku RAXIS-RAPID IP
diffractometer
3422 independent reflections
Radiation source: fine-focus sealed tube2336 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 2323
Tmin = 0.651, Tmax = 0.795k = 98
14137 measured reflectionsl = 1414
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.173H-atom parameters constrained
S = 1.15 w = 1/[σ2(Fo2) + (0.0674P)2 + 4.709P]
where P = (Fo2 + 2Fc2)/3
3422 reflections(Δ/σ)max = 0.001
208 parametersΔρmax = 0.47 e Å3
0 restraintsΔρmin = 1.00 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.66907 (3)0.49806 (8)0.49571 (4)0.0197 (2)
O10.7526 (2)0.4835 (6)0.3941 (3)0.043 (1)
O20.7077 (2)0.4903 (5)0.2018 (3)0.031 (1)
O31.0504 (2)0.4322 (6)0.1632 (3)0.042 (1)
O41.3097 (2)0.4906 (5)0.1958 (3)0.032 (1)
O51.2525 (2)0.4972 (6)0.3581 (3)0.040 (1)
O1w0.6603 (2)0.2111 (5)0.4987 (3)0.036 (1)
O2w0.5859 (2)0.5004 (5)0.6113 (3)0.032 (1)
O3w0.6657 (2)0.7844 (5)0.4981 (3)0.041 (1)
O4w0.5952 (2)0.5025 (5)0.3338 (3)0.034 (1)
O5w0.5009 (4)0.805 (1)0.6615 (6)0.062 (2)0.67
O5w'0.5015 (4)0.896 (1)0.5008 (9)0.088 (3)0.67
O5w"0.4985 (4)0.805 (1)0.3385 (6)0.063 (2)0.67
C10.7609 (2)0.4789 (6)0.2848 (4)0.025 (1)
C20.8378 (2)0.4611 (6)0.2551 (4)0.025 (1)
C30.8525 (2)0.4495 (8)0.1381 (4)0.036 (1)
C40.9235 (3)0.4373 (9)0.1101 (4)0.044 (1)
C50.9823 (2)0.4391 (8)0.2009 (4)0.033 (1)
C60.9689 (3)0.4461 (8)0.3193 (4)0.039 (1)
C70.8966 (3)0.4583 (7)0.3447 (4)0.035 (1)
C81.1142 (2)0.4518 (7)0.2493 (4)0.032 (1)
C91.1782 (2)0.4652 (7)0.1755 (4)0.029 (1)
C101.2523 (2)0.4853 (6)0.2488 (4)0.025 (1)
H1w10.67860.16590.43940.053*
H1w20.68360.16980.56290.053*
H2w10.56010.59720.59930.048*
H2w20.60580.49820.68320.048*
H3w10.69110.82390.56090.061*
H3w20.68330.82640.43720.061*
H4w10.61980.50730.27470.051*
H4w20.56900.40580.32920.051*
H30.81350.45010.07710.044*
H40.93240.42780.03100.052*
H61.00780.44260.38040.047*
H70.88740.46480.42370.042*
H8a1.11980.34630.30200.039*
H8b1.11070.56180.29670.039*
H9a1.17880.35580.12670.035*
H9b1.17030.56980.12240.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0191 (3)0.0234 (3)0.0167 (3)0.0000 (2)0.0026 (2)0.0002 (2)
O10.024 (2)0.085 (3)0.020 (2)0.000 (2)0.006 (1)0.000 (2)
O20.024 (1)0.048 (2)0.022 (1)0.002 (2)0.004 (1)0.001 (2)
O30.020 (2)0.084 (3)0.023 (2)0.004 (2)0.004 (1)0.006 (2)
O40.024 (1)0.052 (2)0.022 (2)0.000 (2)0.005 (1)0.003 (2)
O50.025 (2)0.076 (3)0.018 (1)0.000 (2)0.000 (1)0.004 (2)
O1w0.051 (2)0.029 (2)0.027 (2)0.008 (2)0.005 (2)0.000 (1)
O2w0.026 (2)0.045 (2)0.027 (2)0.003 (2)0.007 (1)0.000 (2)
O3w0.068 (3)0.027 (2)0.028 (2)0.010 (2)0.010 (2)0.000 (1)
O4w0.024 (1)0.052 (2)0.026 (2)0.002 (2)0.004 (1)0.000 (2)
O5w0.057 (4)0.065 (4)0.064 (5)0.003 (3)0.006 (3)0.007 (4)
O5w'0.071 (5)0.072 (5)0.117 (7)0.001 (4)0.006 (5)0.003 (5)
O5w"0.065 (4)0.061 (4)0.062 (5)0.010 (3)0.005 (3)0.006 (3)
C10.024 (2)0.030 (2)0.021 (2)0.002 (2)0.006 (2)0.000 (2)
C20.021 (2)0.034 (3)0.021 (2)0.001 (2)0.004 (2)0.002 (2)
C30.020 (2)0.069 (4)0.020 (2)0.001 (2)0.001 (2)0.003 (2)
C40.025 (2)0.087 (4)0.018 (2)0.008 (2)0.005 (2)0.006 (2)
C50.021 (2)0.053 (3)0.026 (2)0.003 (2)0.006 (2)0.002 (2)
C60.023 (2)0.073 (4)0.021 (2)0.002 (2)0.000 (2)0.002 (2)
C70.027 (2)0.058 (3)0.021 (2)0.000 (2)0.005 (2)0.000 (2)
C80.023 (2)0.052 (3)0.023 (2)0.000 (2)0.002 (2)0.001 (2)
C90.022 (2)0.047 (3)0.019 (2)0.003 (2)0.002 (2)0.003 (2)
C100.025 (2)0.030 (2)0.020 (2)0.001 (2)0.006 (2)0.001 (2)
Geometric parameters (Å, º) top
Co1—O12.020 (3)C8—C91.519 (6)
Co1—O5i2.055 (3)C9—C101.508 (6)
Co1—O1w2.096 (3)O1w—H1w10.85
Co1—O2w2.119 (3)O1w—H1w20.85
Co1—O3w2.086 (4)O2w—H2w10.85
Co1—O4w2.141 (3)O2w—H2w20.85
O1—C11.263 (5)O3w—H3w10.85
O2—C11.271 (5)O3w—H3w20.85
O3—C51.364 (5)O4w—H4w10.85
O3—C81.435 (5)O4w—H4w20.85
O4—C101.269 (5)C3—H30.93
O5—C101.238 (5)C4—H40.93
C1—C21.488 (6)C6—H60.93
C2—C31.383 (6)C7—H70.93
C2—C71.387 (6)C8—H8a0.97
C3—C41.376 (6)C8—H8b0.97
C4—C51.394 (6)C9—H9a0.97
C5—C61.390 (6)C9—H9b0.97
C6—C71.388 (6)
O1—Co1—O5i87.5 (1)O5—C10—O4124.4 (4)
O1—Co1—O1w91.2 (2)O5—C10—C9116.7 (4)
O1—Co1—O2w175.8 (1)O4—C10—C9118.9 (4)
O1—Co1—O3w94.9 (2)Co1—O1w—H1w1109.6
O1—Co1—O4w87.6 (1)Co1—O1w—H1w2109.5
O5i—Co1—O1w92.9 (2)H1w1—O1w—H1w2109.4
O5i—Co1—O2w89.3 (1)Co1—O2w—H2w1109.5
O5i—Co1—O3w89.5 (2)Co1—O2w—H2w2109.4
O5i—Co1—O4w174.6 (1)H2w1—O2w—H2w2109.5
O1w—Co1—O2w86.3 (1)Co1—O3w—H3w1109.6
O1w—Co1—O3w173.5 (1)Co1—O3w—H3w2109.6
O1w—Co1—O4w89.3 (1)H3w1—O3w—H3w2109.4
O2w—Co1—O3w87.7 (1)Co1—O4w—H4w1109.5
O2w—Co1—O4w95.8 (1)Co1—O4w—H4w2109.5
O3w—Co1—O4w88.8 (1)H4w1—O4w—H4w2109.5
C1—O1—Co1138.1 (3)C4—C3—H3119.4
C5—O3—C8118.9 (4)C2—C3—H3119.4
C10—O5—Co1i136.3 (3)C3—C4—H4120.1
O1—C1—O2123.3 (4)C5—C4—H4120.1
O1—C1—C2116.7 (4)C7—C6—H6120.6
O2—C1—C2119.9 (4)C5—C6—H6120.6
C3—C2—C7118.4 (4)C6—C7—H7119.2
C3—C2—C1121.1 (4)C2—C7—H7119.2
C7—C2—C1120.5 (4)O3—C8—H8a110.8
C4—C3—C2121.3 (4)C9—C8—H8a110.8
C3—C4—C5119.7 (4)O3—C8—H8b110.8
O3—C5—C6125.0 (4)C9—C8—H8b110.8
O3—C5—C4114.9 (4)H8a—C8—H8b108.9
C6—C5—C4120.1 (4)C10—C9—H9a108.8
C7—C6—C5118.8 (4)C8—C9—H9a108.8
C6—C7—C2121.7 (4)C10—C9—H9b108.8
O3—C8—C9104.5 (3)C8—C9—H9b108.8
C10—C9—C8113.9 (4)H9a—C9—H9b107.7
O5i—Co1—O1—C1177.8 (5)C8—O3—C5—C4173.9 (5)
O3w—Co1—O1—C188.5 (5)C3—C4—C5—O3178.0 (6)
O1w—Co1—O1—C189.3 (5)C3—C4—C5—C62.5 (9)
O4w—Co1—O1—C10.1 (5)O3—C5—C6—C7178.1 (5)
Co1—O1—C1—O22.7 (8)C4—C5—C6—C72.5 (9)
Co1—O1—C1—C2177.9 (4)C5—C6—C7—C20.9 (9)
O1—C1—C2—C3178.1 (5)C3—C2—C7—C60.6 (8)
O2—C1—C2—C32.5 (7)C1—C2—C7—C6178.5 (5)
O1—C1—C2—C72.8 (7)C5—O3—C8—C9172.1 (5)
O2—C1—C2—C7176.6 (4)O3—C8—C9—C10179.5 (4)
C7—C2—C3—C40.6 (8)Co1i—O5—C10—O47.7 (8)
C1—C2—C3—C4178.5 (5)Co1i—O5—C10—C9173.0 (3)
C2—C3—C4—C51.0 (9)C8—C9—C10—O53.2 (6)
C8—O3—C5—C66.6 (8)C8—C9—C10—O4177.4 (4)
Symmetry code: (i) x+2, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O4ii0.852.022.828 (5)158
O1w—H1w2···O2iii0.851.962.774 (5)159
O2w—H2w1···O5w0.852.032.804 (8)150
O2w—H2w2···O4i0.851.942.722 (4)153
O3w—H3w1···O2iv0.852.092.858 (5)151
O3w—H3w2···O4v0.851.942.737 (5)156
O4w—H4w1···O20.851.892.682 (4)154
O4w—H4w2···O5wvi0.852.012.850 (8)171
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+2, y1/2, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x, y+3/2, z+1/2; (v) x+2, y+1/2, z+1/2; (vi) x+1, y+1, z+1.
 

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