The Co
II atom in the title coordination polymer, [Co(1,4-BDOA)(H
2O)
4]
n (where 1,4-BDOA
2− is benzene-1,4-dioxyacetate, C
10H
8O
6), lies on an inversion center. The Co
II atom has an octahedral coordination configuration, involving two carboxyl O atoms of different benzene-1,4-dioxyacetate ligands and four water molecules. Adjacent Co
II 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
CCDC reference: 251588
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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 = 355.16 | F(000) = 183 |
Triclinic, P1 | Dx = 1.773 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 4.9218 (10) Å | Cell parameters from 2096 reflections |
b = 5.7966 (12) Å | θ = 3.5–27.5° |
c = 11.804 (2) Å | µ = 1.34 mm−1 |
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 tube | 1351 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.5° |
ω scan | h = −6→6 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −7→7 |
Tmin = 0.637, Tmax = 0.794 | l = −15→15 |
3183 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.072 | H 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 parameters | Δρmax = 0.37 e Å−3 |
6 restraints | Δρmin = −0.28 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.0000 | 0.5000 | 0.5000 | 0.0191 (1) | |
O1 | 0.2499 (3) | 0.3991 (3) | 0.6367 (1) | 0.0268 (3) | |
O2 | −0.0180 (3) | 0.1039 (3) | 0.7031 (1) | 0.0274 (3) | |
O3 | 0.5985 (3) | 0.4387 (3) | 0.8182 (1) | 0.0282 (3) | |
O1W | 0.2343 (3) | 0.3264 (3) | 0.3891 (1) | 0.0267 (3) | |
O2W | 0.2704 (3) | 0.8025 (3) | 0.4983 (1) | 0.0285 (3) | |
C1 | 0.1938 (4) | 0.2485 (3) | 0.7082 (2) | 0.0198 (4) | |
C2 | 0.4010 (4) | 0.2384 (4) | 0.8102 (2) | 0.0235 (4) | |
C3 | 0.7941 (4) | 0.4612 (4) | 0.9100 (2) | 0.0238 (4) | |
C4 | 0.9785 (4) | 0.6622 (4) | 0.9189 (2) | 0.0285 (5) | |
C5 | 1.1844 (4) | 0.7025 (4) | 1.0076 (2) | 0.0287 (5) | |
H1W1 | 0.135 (4) | 0.214 (3) | 0.352 (2) | 0.040* | |
H1W2 | 0.332 (5) | 0.403 (4) | 0.345 (2) | 0.040* | |
H2W1 | 0.440 (2) | 0.787 (5) | 0.508 (2) | 0.043* | |
H2W2 | 0.234 (4) | 0.850 (5) | 0.432 (1) | 0.043* | |
H2A | 0.3072 | 0.2301 | 0.8791 | 0.028* | |
H2B | 0.4920 | 0.0999 | 0.8023 | 0.028* | |
H4 | 0.9640 | 0.7722 | 0.8643 | 0.034* | |
H5 | 1.3076 | 0.8381 | 1.0121 | 0.034* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0155 (2) | 0.0200 (2) | 0.0201 (2) | −0.0023 (1) | −0.0037 (1) | 0.0045 (1) |
O1 | 0.0206 (7) | 0.0323 (8) | 0.0251 (7) | −0.0046 (6) | −0.0055 (6) | 0.0108 (6) |
O2 | 0.0242 (7) | 0.0272 (8) | 0.0272 (7) | −0.0074 (6) | −0.0050 (6) | 0.0044 (6) |
O3 | 0.0235 (7) | 0.0332 (8) | 0.0238 (7) | −0.0075 (6) | −0.0092 (6) | 0.0096 (6) |
O1W | 0.0253 (8) | 0.0243 (8) | 0.0289 (8) | −0.0042 (6) | 0.0036 (6) | 0.0019 (6) |
O2W | 0.0215 (7) | 0.0259 (8) | 0.0356 (8) | −0.0035 (6) | −0.0049 (6) | 0.0078 (6) |
C1 | 0.0189 (9) | 0.0221 (9) | 0.0177 (9) | 0.0024 (7) | −0.0021 (7) | −0.0002 (7) |
C2 | 0.0192 (9) | 0.028 (1) | 0.0214 (9) | −0.0034 (8) | −0.0039 (7) | 0.0058 (8) |
C3 | 0.0187 (9) | 0.033 (1) | 0.0186 (9) | 0.0003 (8) | −0.0027 (7) | 0.0022 (8) |
C4 | 0.029 (1) | 0.030 (1) | 0.024 (1) | −0.0039 (9) | −0.0061 (8) | 0.0110 (8) |
C5 | 0.025 (1) | 0.031 (1) | 0.026 (1) | −0.0073 (8) | −0.0055 (8) | 0.0085 (9) |
Geometric parameters (Å, º) top
Co1—O1 | 2.090 (1) | O3—C3 | 1.377 (2) |
Co1—O1W | 2.118 (2) | O3—C2 | 1.416 (2) |
Co1—O2W | 2.072 (2) | C1—C2 | 1.517 (2) |
O1—C1 | 1.263 (2) | C2—H2A | 0.9700 |
O2—C1 | 1.252 (2) | C2—H2B | 0.9700 |
Co1—O1i | 2.090 (1) | C3—C4 | 1.382 (3) |
Co1—O1Wi | 2.118 (2) | C3—C5ii | 1.394 (3) |
Co1—O2Wi | 2.072 (2) | C4—C5 | 1.384 (3) |
O1W—H1W1 | 0.85 (2) | C4—H4 | 0.9300 |
O1W—H1W2 | 0.84 (2) | C5—C3ii | 1.394 (3) |
O2W—H2W1 | 0.85 (2) | C5—H5 | 0.9300 |
O2W—H2W2 | 0.85 (2) | | |
| | | |
O1i—Co1—O1 | 180.0 | O3—C3—C4 | 116.3 (2) |
O1—Co1—O1Wi | 91.79 (6) | O3—C3—C5ii | 124.6 (2) |
O1—Co1—O1W | 88.21 (6) | O2Wi—Co1—O1i | 88.56 (6) |
O2W—Co1—O1i | 91.44 (6) | O2Wi—Co1—O1 | 91.44 (6) |
O2W—Co1—O1 | 88.56 (6) | O2Wi—Co1—O1W | 89.53 (6) |
O2W—Co1—O1W | 90.47 (6) | O2Wi—Co1—O1Wi | 90.47 (6) |
O2W—Co1—O1Wi | 89.53 (6) | C1—O1—Co1 | 129.3 (1) |
O2W—Co1—O2Wi | 180.0 | C1—C2—H2A | 109.7 |
Co1—O1W—H1W1 | 111 (2) | C1—C2—H2B | 109.7 |
Co1—O1W—H1W2 | 120 (2) | C3—O3—C2 | 117.0 (2) |
Co1—O2W—H2W1 | 116 (2) | C3—C4—C5 | 121.2 (2) |
Co1—O2W—H2W2 | 103 (2) | C3—C4—H4 | 119.4 |
O1W—Co1—O1Wi | 180.00 (6) | C3ii—C5—H5 | 120.2 |
O1i—Co1—O1W | 91.79 (6) | C4—C3—C5ii | 119.2 (2) |
O1i—Co1—O1Wi | 88.21 (6) | C4—C5—C3ii | 119.6 (2) |
O1—C1—C2 | 117.7 (2) | C4—C5—H5 | 120.2 |
O2—C1—O1 | 126.2 (2) | C5—C4—H4 | 119.4 |
O2—C1—C2 | 116.1 (2) | H2A—C2—H2B | 108.2 |
O3—C2—C1 | 109.9 (2) | H1W1—O1W—H1W2 | 110 (2) |
O3—C2—H2A | 109.7 | H2W1—O2W—H2W2 | 109 (2) |
O3—C2—H2B | 109.7 | | |
| | | |
Co1—O1—C1—O2 | 10.0 (3) | O2W—Co1—O1—C1 | 161.6 (2) |
Co1—O1—C1—C2 | −170.3 (1) | O2Wi—Co1—O1—C1 | −18.5 (2) |
O1—C1—C2—O3 | 12.5 (3) | C2—O3—C3—C4 | −177.5 (2) |
O2—C1—C2—O3 | −167.8 (2) | C2—O3—C3—C5ii | 2.3 (3) |
O3—C3—C4—C5 | −179.7 (2) | C3—O3—C2—C1 | 176.9 (2) |
O1W—Co1—O1—C1 | −107.9 (2) | C3—C4—C5—C3ii | −0.4 (4) |
O1Wi—Co1—O1—C1 | 72.1 (2) | C5ii—C3—C4—C5 | 0.4 (4) |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+2, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O2iii | 0.85 (2) | 1.93 (1) | 2.733 (2) | 158 (2) |
O1W—H1W2···O1iv | 0.84 (2) | 2.22 (2) | 2.876 (2) | 135 (2) |
O1W—H1W2···O3iv | 0.84 (2) | 2.21 (2) | 2.979 (2) | 153 (2) |
O2W—H2W2···O2i | 0.85 (2) | 1.89 (1) | 2.692 (2) | 158 (2) |
O2W—H2W1···O1Wiv | 0.85 (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. |