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The CoII atom in the title coordination polymer, [Co(1,4-BDOA)(H2O)4]n (where 1,4-BDOA2− is benzene-1,4-dioxy­acetate, C10H8O6), lies on an inversion center. The CoII atom has an octahedral coordination configuration, involving two carboxyl O atoms of different benzene-1,4-dioxy­acetate ligands and four water mol­ecules. Adjacent CoII atoms are bridged by anions with two monodentate carboxyl­ate groups, forming a one-dimensional chain along the c axis; the Co...Co separation within the polymer is 14.699 (2) Å. A supramolecular network structure is formed by O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804019373/cv6355sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804019373/cv6355Isup2.hkl
Contains datablock I

CCDC reference: 251588

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.032
  • wR factor = 0.072
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.25 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku Corporation, 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.

catena-Poly[[tetraaquacobalt(II)]-µ-benzene-1,4-dioxyacetato-κ2O:O'] top
Crystal data top
[Co(C10H8O6)(H2O)4]Z = 1
Mr = 355.16F(000) = 183
Triclinic, P1Dx = 1.773 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 4.9218 (10) ÅCell parameters from 2096 reflections
b = 5.7966 (12) Åθ = 3.5–27.5°
c = 11.804 (2) ŵ = 1.34 mm1
α = 92.41 (3)°T = 293 K
β = 94.98 (3)°Prism, pink
γ = 96.91 (3)°0.37 × 0.26 × 0.18 mm
V = 332.59 (12) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1526 independent reflections
Radiation source: fine-focus sealed tube1351 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.5°
ω scanh = 66
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 77
Tmin = 0.637, Tmax = 0.794l = 1515
3183 measured reflections
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)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0406P)2 + 0.0781P]
where P = (Fo2 + 2Fc2)/3
1526 reflections(Δ/σ)max < 0.001
109 parametersΔρmax = 0.37 e Å3
6 restraintsΔρmin = 0.28 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.00000.50000.50000.0191 (1)
O10.2499 (3)0.3991 (3)0.6367 (1)0.0268 (3)
O20.0180 (3)0.1039 (3)0.7031 (1)0.0274 (3)
O30.5985 (3)0.4387 (3)0.8182 (1)0.0282 (3)
O1W0.2343 (3)0.3264 (3)0.3891 (1)0.0267 (3)
O2W0.2704 (3)0.8025 (3)0.4983 (1)0.0285 (3)
C10.1938 (4)0.2485 (3)0.7082 (2)0.0198 (4)
C20.4010 (4)0.2384 (4)0.8102 (2)0.0235 (4)
C30.7941 (4)0.4612 (4)0.9100 (2)0.0238 (4)
C40.9785 (4)0.6622 (4)0.9189 (2)0.0285 (5)
C51.1844 (4)0.7025 (4)1.0076 (2)0.0287 (5)
H1W10.135 (4)0.214 (3)0.352 (2)0.040*
H1W20.332 (5)0.403 (4)0.345 (2)0.040*
H2W10.440 (2)0.787 (5)0.508 (2)0.043*
H2W20.234 (4)0.850 (5)0.432 (1)0.043*
H2A0.30720.23010.87910.028*
H2B0.49200.09990.80230.028*
H40.96400.77220.86430.034*
H51.30760.83811.01210.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0155 (2)0.0200 (2)0.0201 (2)0.0023 (1)0.0037 (1)0.0045 (1)
O10.0206 (7)0.0323 (8)0.0251 (7)0.0046 (6)0.0055 (6)0.0108 (6)
O20.0242 (7)0.0272 (8)0.0272 (7)0.0074 (6)0.0050 (6)0.0044 (6)
O30.0235 (7)0.0332 (8)0.0238 (7)0.0075 (6)0.0092 (6)0.0096 (6)
O1W0.0253 (8)0.0243 (8)0.0289 (8)0.0042 (6)0.0036 (6)0.0019 (6)
O2W0.0215 (7)0.0259 (8)0.0356 (8)0.0035 (6)0.0049 (6)0.0078 (6)
C10.0189 (9)0.0221 (9)0.0177 (9)0.0024 (7)0.0021 (7)0.0002 (7)
C20.0192 (9)0.028 (1)0.0214 (9)0.0034 (8)0.0039 (7)0.0058 (8)
C30.0187 (9)0.033 (1)0.0186 (9)0.0003 (8)0.0027 (7)0.0022 (8)
C40.029 (1)0.030 (1)0.024 (1)0.0039 (9)0.0061 (8)0.0110 (8)
C50.025 (1)0.031 (1)0.026 (1)0.0073 (8)0.0055 (8)0.0085 (9)
Geometric parameters (Å, º) top
Co1—O12.090 (1)O3—C31.377 (2)
Co1—O1W2.118 (2)O3—C21.416 (2)
Co1—O2W2.072 (2)C1—C21.517 (2)
O1—C11.263 (2)C2—H2A0.9700
O2—C11.252 (2)C2—H2B0.9700
Co1—O1i2.090 (1)C3—C41.382 (3)
Co1—O1Wi2.118 (2)C3—C5ii1.394 (3)
Co1—O2Wi2.072 (2)C4—C51.384 (3)
O1W—H1W10.85 (2)C4—H40.9300
O1W—H1W20.84 (2)C5—C3ii1.394 (3)
O2W—H2W10.85 (2)C5—H50.9300
O2W—H2W20.85 (2)
O1i—Co1—O1180.0O3—C3—C4116.3 (2)
O1—Co1—O1Wi91.79 (6)O3—C3—C5ii124.6 (2)
O1—Co1—O1W88.21 (6)O2Wi—Co1—O1i88.56 (6)
O2W—Co1—O1i91.44 (6)O2Wi—Co1—O191.44 (6)
O2W—Co1—O188.56 (6)O2Wi—Co1—O1W89.53 (6)
O2W—Co1—O1W90.47 (6)O2Wi—Co1—O1Wi90.47 (6)
O2W—Co1—O1Wi89.53 (6)C1—O1—Co1129.3 (1)
O2W—Co1—O2Wi180.0C1—C2—H2A109.7
Co1—O1W—H1W1111 (2)C1—C2—H2B109.7
Co1—O1W—H1W2120 (2)C3—O3—C2117.0 (2)
Co1—O2W—H2W1116 (2)C3—C4—C5121.2 (2)
Co1—O2W—H2W2103 (2)C3—C4—H4119.4
O1W—Co1—O1Wi180.00 (6)C3ii—C5—H5120.2
O1i—Co1—O1W91.79 (6)C4—C3—C5ii119.2 (2)
O1i—Co1—O1Wi88.21 (6)C4—C5—C3ii119.6 (2)
O1—C1—C2117.7 (2)C4—C5—H5120.2
O2—C1—O1126.2 (2)C5—C4—H4119.4
O2—C1—C2116.1 (2)H2A—C2—H2B108.2
O3—C2—C1109.9 (2)H1W1—O1W—H1W2110 (2)
O3—C2—H2A109.7H2W1—O2W—H2W2109 (2)
O3—C2—H2B109.7
Co1—O1—C1—O210.0 (3)O2W—Co1—O1—C1161.6 (2)
Co1—O1—C1—C2170.3 (1)O2Wi—Co1—O1—C118.5 (2)
O1—C1—C2—O312.5 (3)C2—O3—C3—C4177.5 (2)
O2—C1—C2—O3167.8 (2)C2—O3—C3—C5ii2.3 (3)
O3—C3—C4—C5179.7 (2)C3—O3—C2—C1176.9 (2)
O1W—Co1—O1—C1107.9 (2)C3—C4—C5—C3ii0.4 (4)
O1Wi—Co1—O1—C172.1 (2)C5ii—C3—C4—C50.4 (4)
Symmetry codes: (i) x, y+1, z+1; (ii) x+2, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O2iii0.85 (2)1.93 (1)2.733 (2)158 (2)
O1W—H1W2···O1iv0.84 (2)2.22 (2)2.876 (2)135 (2)
O1W—H1W2···O3iv0.84 (2)2.21 (2)2.979 (2)153 (2)
O2W—H2W2···O2i0.85 (2)1.89 (1)2.692 (2)158 (2)
O2W—H2W1···O1Wiv0.85 (2)2.12 (1)2.869 (2)148 (2)
Symmetry codes: (i) x, y+1, z+1; (iii) x, y, z+1; (iv) x+1, y+1, z+1.
 

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