metal-organic compounds
Poly[[dodecaaqua(μ4-benzene-1,4-dicarboxylato)(μ2-4,4′-bipyridine-κ2N:N′)dicerium(III)] bis(benzene-1,4-dicarboxylate)]
aToyota Central R and D Labs. Inc., Nagakute 41-1, Aichi, Japan, and bDepartment of Chemistry, Fukuoka University, Fukuoka 814-0180, Japan
*Correspondence e-mail: e1254@mosk.tytlabs.co.jp
The 2(C8H4O4)(C10H8N2)(H2O)12](C8H4O4)2}n, consists of half a CeIII cation, a quarter of a coordinated benzene-1,4-dicarboxylate (bdc2−) dianion, a quarter of a 4,4′-bipyridine (bpy) molecule, three water molecules and a half of an uncoordinated benzene-1,4-dicarboxylate dianion. The CeIII ion is located on a twofold rotation axis and exhibits a distorted trigonal prism square-face tricapped coordination geometry. The coordinated and uncoordinated bdc2− ions and the bpy molecule lie about special positions of site symmetries 2/m, m and 2/m, respectively. The CeIII ions are bridged by the bdc2− and bpy ligands, giving a sheet structure parallel to the ac plane. The uncoordinated bdc2− dianion exists between the sheets and links the sheets by intermolecular O—H⋯O hydrogen bonds between the uncoordinated bdc2− and coordinated water molecules. A π–π stacking interaction between the uncoordinated bdc2− dianion and the bpy ligand [centroid–centroid distance = 3.750 (4) Å] is also observed.
of the title compound, {[CeRelated literature
For coordination polymers, see: Cheetham et al. (1999); Furukawa et al. (2010). For related host–guest systems, see: Kawata & Kitagawa (2002).
Experimental
Crystal data
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Refinement
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Data collection: CrystalClear (Rigaku/MSC, 2005); cell CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR2008 (Burla et al., 2007); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: CrystalStructure (Rigaku, 2010); software used to prepare material for publication: CrystalStructure.
Supporting information
10.1107/S1600536812016388/is5110sup1.cif
contains datablocks global, I. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812016388/is5110Isup3.hkl
Supporting information file. DOI: 10.1107/S1600536812016388/is5110Isup4.cdx
An aqueous solution (5 ml) of cerium nitrate hexahydrate (0.81 g) was transferred to a glass tube, then an ethanol-water mixture (5 ml) of tetrabromoerephthalic acid (0.2 g), NaOH (0.08 g) and 4,4'-bpy (0.19 g) was poured into the glass tube without mixing the two solutions. Colorless crystals began to form at ambient temperature in 1 month. One of these crystals was used for X-ray crystallography.
H atoms bonded to C atoms were introduced at the positions calculated theoretically (C—H = 0.93 Å) and treated as riding, with Uiso(H) = 1.2Ueq(C). H atoms of water molecules were located in a difference Fourier map and were refined isotropically with distance restraints of O—H = 0.84 (2) Å.
Data collection: CrystalClear (Rigaku/MSC, 2005); cell
CrystalClear (Rigaku/MSC, 2005); data reduction: CrystalClear (Rigaku/MSC, 2005); program(s) used to solve structure: SIR2008 (Burla et al., 2007); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: CrystalStructure (Rigaku, 2010); software used to prepare material for publication: CrystalStructure (Rigaku, 2010).Fig. 1. View of the title compound with atomic numbering scheme. Hydrogen atoms have been omitted for clarity. [Symmetry codes: (i) -x + 2, -y, z; (iii) x, y, -z + 1; (iv) -x + 2, -y, -z; (vii) x, y, -z.] | |
Fig. 2. Packing diagram of the title compound, showing a sheet structure. Hydrogen atoms have been omitted for clarity. | |
Fig. 3. Hydrogen bonding interactions for the title compound. Hydrogen atoms and hydrogen bonding interactions are shown as purple color and dashed line, respectively. |
[Ce2(C8H4O4)(C10H8N2)(H2O)12](C8H4O4)2 | F(000) = 1140.00 |
Mr = 572.48 | Dx = 1.946 Mg m−3 |
Orthorhombic, Pnnm | Mo Kα radiation, λ = 0.71070 Å |
Hall symbol: -P 2 2n | Cell parameters from 3992 reflections |
a = 6.112 (4) Å | θ = 3.1–27.5° |
b = 14.278 (8) Å | µ = 2.40 mm−1 |
c = 22.395 (12) Å | T = 293 K |
V = 1954.3 (18) Å3 | Platelet, colorless |
Z = 4 | 0.60 × 0.20 × 0.10 mm |
Rigaku Mercury70 diffractometer | 2163 reflections with F2 > 2σ(F2) |
Detector resolution: 7.314 pixels mm-1 | Rint = 0.029 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (REQAB; Rigaku, 1998) | h = −7→7 |
Tmin = 0.511, Tmax = 0.787 | k = −18→18 |
14945 measured reflections | l = −29→29 |
2246 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.068 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.39 | w = 1/[σ2(Fo2) + (0.P)2 + 7.6254P] where P = (Fo2 + 2Fc2)/3 |
2246 reflections | (Δ/σ)max < 0.001 |
167 parameters | Δρmax = 0.49 e Å−3 |
6 restraints | Δρmin = −0.42 e Å−3 |
Primary atom site location: structure-invariant direct methods |
[Ce2(C8H4O4)(C10H8N2)(H2O)12](C8H4O4)2 | V = 1954.3 (18) Å3 |
Mr = 572.48 | Z = 4 |
Orthorhombic, Pnnm | Mo Kα radiation |
a = 6.112 (4) Å | µ = 2.40 mm−1 |
b = 14.278 (8) Å | T = 293 K |
c = 22.395 (12) Å | 0.60 × 0.20 × 0.10 mm |
Rigaku Mercury70 diffractometer | 2246 independent reflections |
Absorption correction: multi-scan (REQAB; Rigaku, 1998) | 2163 reflections with F2 > 2σ(F2) |
Tmin = 0.511, Tmax = 0.787 | Rint = 0.029 |
14945 measured reflections |
R[F2 > 2σ(F2)] = 0.034 | 6 restraints |
wR(F2) = 0.068 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.39 | Δρmax = 0.49 e Å−3 |
2246 reflections | Δρmin = −0.42 e Å−3 |
167 parameters |
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (σt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (σt). |
x | y | z | Uiso*/Ueq | ||
Ce1 | 1.0000 | 0.0000 | 0.286968 (11) | 0.01450 (9) | |
O1 | 0.6621 (5) | 0.03486 (19) | 0.34397 (11) | 0.0229 (6) | |
O2 | 1.0784 (5) | 0.1316 (2) | 0.35957 (13) | 0.0257 (6) | |
O3 | 0.8063 (5) | 0.14579 (19) | 0.24774 (12) | 0.0234 (6) | |
O4 | 0.6817 (5) | −0.0885 (2) | 0.24157 (13) | 0.0259 (6) | |
O5 | 0.7801 (5) | 0.2740 (2) | 0.34373 (11) | 0.0276 (7) | |
O6 | 0.4224 (6) | 0.2508 (3) | 0.34529 (12) | 0.0331 (8) | |
N1 | 1.0000 | 0.0000 | 0.15870 (19) | 0.0230 (10) | |
C1 | 0.5000 | 0.0000 | 0.4378 (2) | 0.0152 (9) | |
C2 | 0.6884 (6) | 0.0245 (3) | 0.46904 (14) | 0.0171 (8) | |
C3 | 0.5000 | 0.0000 | 0.37044 (19) | 0.0152 (9) | |
C4 | 0.8241 (7) | 0.0259 (3) | 0.12810 (16) | 0.0252 (9) | |
C5 | 0.8174 (7) | 0.0271 (3) | 0.06620 (16) | 0.0244 (9) | |
C6 | 1.0000 | 0.0000 | 0.0334 (2) | 0.0187 (10) | |
C7 | 0.6065 (7) | 0.2588 (3) | 0.43811 (15) | 0.0182 (7) | |
C8 | 0.7943 (7) | 0.2825 (3) | 0.46897 (16) | 0.0209 (8) | |
C9 | 0.4180 (7) | 0.2347 (3) | 0.46905 (15) | 0.0218 (8) | |
C10 | 0.6024 (7) | 0.2610 (3) | 0.37083 (16) | 0.0214 (8) | |
H1 | 0.8145 | 0.0410 | 0.4483 | 0.0206* | |
H2 | 0.983 (7) | 0.174 (3) | 0.361 (3) | 0.041 (15)* | |
H3 | 1.197 (5) | 0.160 (3) | 0.353 (2) | 0.030 (14)* | |
H4 | 0.778 (11) | 0.188 (4) | 0.272 (2) | 0.07 (2)* | |
H5 | 0.848 (10) | 0.176 (4) | 0.2178 (18) | 0.062 (19)* | |
H6 | 0.555 (5) | −0.094 (5) | 0.255 (3) | 0.059 (19)* | |
H7 | 0.684 (10) | −0.130 (3) | 0.2149 (18) | 0.053 (17)* | |
H8 | 0.6998 | 0.0439 | 0.1491 | 0.0303* | |
H9 | 0.6908 | 0.0461 | 0.0466 | 0.0293* | |
H10 | 0.9207 | 0.2984 | 0.4482 | 0.0251* | |
H11 | 0.2917 | 0.2186 | 0.4483 | 0.0262* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce1 | 0.01572 (15) | 0.01786 (15) | 0.00993 (13) | −0.00118 (11) | 0.0000 | 0.0000 |
O1 | 0.0214 (14) | 0.0323 (15) | 0.0151 (12) | −0.0021 (12) | 0.0063 (11) | −0.0001 (11) |
O2 | 0.0233 (15) | 0.0241 (15) | 0.0296 (15) | 0.0009 (13) | −0.0026 (13) | −0.0080 (12) |
O3 | 0.0324 (17) | 0.0219 (14) | 0.0160 (13) | 0.0043 (13) | 0.0037 (12) | 0.0031 (11) |
O4 | 0.0189 (15) | 0.0319 (16) | 0.0269 (15) | −0.0084 (13) | 0.0037 (12) | −0.0094 (12) |
O5 | 0.0305 (17) | 0.0330 (16) | 0.0191 (13) | 0.0052 (14) | 0.0063 (12) | 0.0056 (11) |
O6 | 0.0366 (18) | 0.0413 (18) | 0.0215 (14) | −0.0084 (15) | −0.0094 (13) | 0.0093 (13) |
N1 | 0.024 (3) | 0.022 (3) | 0.023 (2) | −0.004 (3) | 0.0000 | 0.0000 |
C1 | 0.017 (3) | 0.017 (3) | 0.011 (2) | 0.001 (3) | 0.0000 | 0.0000 |
C2 | 0.0144 (18) | 0.0205 (19) | 0.0165 (17) | −0.0018 (14) | 0.0031 (14) | 0.0010 (13) |
C3 | 0.020 (3) | 0.014 (3) | 0.012 (2) | 0.002 (3) | 0.0000 | 0.0000 |
C4 | 0.023 (2) | 0.033 (3) | 0.0206 (18) | 0.0004 (17) | 0.0021 (15) | −0.0021 (15) |
C5 | 0.023 (2) | 0.031 (3) | 0.0193 (18) | 0.0004 (17) | −0.0021 (15) | −0.0005 (15) |
C6 | 0.025 (3) | 0.015 (3) | 0.016 (3) | −0.009 (3) | 0.0000 | 0.0000 |
C7 | 0.0205 (19) | 0.0173 (18) | 0.0167 (16) | 0.0034 (15) | 0.0002 (14) | 0.0015 (13) |
C8 | 0.017 (2) | 0.0222 (19) | 0.0233 (19) | −0.0012 (16) | 0.0033 (15) | 0.0021 (15) |
C9 | 0.0181 (19) | 0.027 (2) | 0.0199 (18) | 0.0009 (16) | −0.0045 (15) | 0.0000 (15) |
C10 | 0.029 (2) | 0.0168 (18) | 0.0184 (17) | 0.0037 (16) | −0.0012 (15) | 0.0026 (14) |
Ce1—O1 | 2.479 (3) | C5—C6 | 1.391 (5) |
Ce1—O1i | 2.479 (3) | C6—C6iv | 1.496 (7) |
Ce1—O2 | 2.530 (3) | C7—C8 | 1.382 (6) |
Ce1—O2i | 2.530 (3) | C7—C9 | 1.388 (6) |
Ce1—O3 | 2.551 (3) | C7—C10 | 1.507 (5) |
Ce1—O3i | 2.551 (3) | C8—C8iii | 1.390 (6) |
Ce1—O4 | 2.533 (3) | C9—C9iii | 1.386 (5) |
Ce1—O4i | 2.533 (3) | O2—H2 | 0.84 (4) |
Ce1—N1 | 2.873 (5) | O2—H3 | 0.84 (4) |
O1—C3 | 1.257 (4) | O3—H4 | 0.83 (5) |
O5—C10 | 1.258 (5) | O3—H5 | 0.84 (5) |
O6—C10 | 1.248 (5) | O4—H6 | 0.84 (4) |
N1—C4 | 1.327 (5) | O4—H7 | 0.84 (4) |
N1—C4i | 1.327 (5) | C2—H1 | 0.930 |
C1—C2 | 1.392 (5) | C4—H8 | 0.930 |
C1—C2ii | 1.392 (5) | C5—H9 | 0.930 |
C1—C3 | 1.509 (7) | C8—H10 | 0.930 |
C2—C2iii | 1.387 (5) | C9—H11 | 0.930 |
C4—C5 | 1.387 (6) | ||
C5···C7v | 3.532 (6) | C6···C8vi | 3.589 (4) |
C5···C9v | 3.544 (6) | C7···C2 | 3.453 (6) |
C6···C7v | 3.562 (4) | C7···C5vii | 3.532 (6) |
C6···C7vi | 3.562 (4) | C7···C6vii | 3.562 (4) |
C6···C8v | 3.589 (4) | C8···C6vii | 3.589 (4) |
O1—Ce1—O1i | 118.00 (9) | C2—C1—C2ii | 119.7 (4) |
O1—Ce1—O2 | 71.20 (10) | C2—C1—C3 | 120.2 (2) |
O1—Ce1—O2i | 70.15 (10) | C2ii—C1—C3 | 120.2 (2) |
O1—Ce1—O3 | 68.08 (10) | C1—C2—C2iii | 120.2 (4) |
O1—Ce1—O3i | 136.72 (9) | O1—C3—O1ii | 123.7 (4) |
O1—Ce1—O4 | 70.53 (10) | O1—C3—C1 | 118.1 (2) |
O1—Ce1—O4i | 138.31 (10) | O1ii—C3—C1 | 118.1 (2) |
O1—Ce1—N1 | 121.00 (7) | N1—C4—C5 | 122.9 (4) |
O1i—Ce1—O2 | 70.15 (10) | C4—C5—C6 | 120.1 (4) |
O1i—Ce1—O2i | 71.20 (10) | C5—C6—C5i | 116.2 (4) |
O1i—Ce1—O3 | 136.72 (9) | C5—C6—C6iv | 121.9 (3) |
O1i—Ce1—O3i | 68.08 (10) | C5i—C6—C6iv | 121.9 (3) |
O1i—Ce1—O4 | 138.31 (10) | C8—C7—C9 | 120.0 (4) |
O1i—Ce1—O4i | 70.53 (10) | C8—C7—C10 | 120.6 (4) |
O1i—Ce1—N1 | 121.00 (7) | C9—C7—C10 | 119.4 (4) |
O2—Ce1—O2i | 100.03 (11) | C7—C8—C8iii | 120.0 (4) |
O2—Ce1—O3 | 72.74 (10) | C7—C9—C9iii | 120.0 (4) |
O2—Ce1—O3i | 137.67 (10) | O5—C10—O6 | 123.9 (4) |
O2—Ce1—O4 | 140.68 (10) | O5—C10—C7 | 118.1 (4) |
O2—Ce1—O4i | 75.06 (10) | O6—C10—C7 | 118.1 (4) |
O2—Ce1—N1 | 129.99 (7) | Ce1—O2—H2 | 115 (3) |
O2i—Ce1—O3 | 137.67 (10) | Ce1—O2—H3 | 114 (3) |
O2i—Ce1—O3i | 72.74 (10) | H2—O2—H3 | 104 (4) |
O2i—Ce1—O4 | 75.06 (10) | Ce1—O3—H4 | 117 (4) |
O2i—Ce1—O4i | 140.68 (10) | Ce1—O3—H5 | 124 (4) |
O2i—Ce1—N1 | 129.99 (7) | H4—O3—H5 | 102 (5) |
O3—Ce1—O3i | 139.71 (9) | Ce1—O4—H6 | 128 (4) |
O3—Ce1—O4 | 84.96 (10) | Ce1—O4—H7 | 128 (4) |
O3—Ce1—O4i | 79.12 (10) | H6—O4—H7 | 102 (6) |
O3—Ce1—N1 | 69.85 (7) | C1—C2—H1 | 119.897 |
O3i—Ce1—O4 | 79.12 (10) | C2iii—C2—H1 | 119.930 |
O3i—Ce1—O4i | 84.96 (10) | N1—C4—H8 | 118.556 |
O3i—Ce1—N1 | 69.85 (7) | C5—C4—H8 | 118.540 |
O4—Ce1—O4i | 132.66 (10) | C4—C5—H9 | 119.957 |
O4—Ce1—N1 | 66.33 (7) | C6—C5—H9 | 119.991 |
O4i—Ce1—N1 | 66.33 (7) | C7—C8—H10 | 119.995 |
Ce1—O1—C3 | 145.08 (19) | C8iii—C8—H10 | 119.992 |
Ce1—N1—C4 | 121.1 (3) | C7—C9—H11 | 120.023 |
Ce1—N1—C4i | 121.1 (3) | C9iii—C9—H11 | 120.026 |
C4—N1—C4i | 117.8 (4) | ||
O1—Ce1—O1i—C3viii | −84.2 (3) | O4i—Ce1—N1—C4i | 51.94 (8) |
O1i—Ce1—O1—C3 | −84.2 (3) | Ce1—O1—C3—O1ii | −75.3 (4) |
O2—Ce1—O1—C3 | −138.3 (3) | Ce1—O1—C3—C1 | 104.7 (4) |
O2i—Ce1—O1—C3 | −29.7 (3) | Ce1—N1—C4—C5 | 179.8 (2) |
O3—Ce1—O1—C3 | 143.3 (4) | Ce1—N1—C4i—C5i | 179.8 (2) |
O3i—Ce1—O1—C3 | 2.8 (4) | C4—N1—C4i—C5i | −0.2 (5) |
O4—Ce1—O1—C3 | 50.9 (3) | C4i—N1—C4—C5 | −0.2 (5) |
O4i—Ce1—O1—C3 | −175.9 (3) | C2—C1—C2ii—C2ix | 0.0 (4) |
O1—Ce1—N1—C4 | 5.40 (8) | C2ii—C1—C2—C2iii | 0.0 (4) |
O1—Ce1—N1—C4i | −174.60 (8) | C2—C1—C3—O1 | −9.77 (16) |
N1—Ce1—O1—C3 | 95.8 (3) | C2—C1—C3—O1ii | 170.23 (16) |
O2—Ce1—O1i—C3viii | −29.7 (3) | C2ii—C1—C3—O1 | 170.23 (16) |
O2i—Ce1—O1i—C3viii | −138.3 (3) | C2ii—C1—C3—O1ii | −9.77 (16) |
O3—Ce1—O1i—C3viii | 2.8 (4) | C1—C2—C2iii—C1ix | 0.0 (5) |
O3i—Ce1—O1i—C3viii | 143.3 (4) | N1—C4—C5—C6 | 0.4 (6) |
O4—Ce1—O1i—C3viii | −175.9 (3) | C4—C5—C6—C5i | −0.2 (4) |
O4i—Ce1—O1i—C3viii | 50.9 (3) | C4—C5—C6—C6iv | 179.8 (3) |
O1i—Ce1—N1—C4 | −174.60 (8) | C5—C6—C6iv—C5iv | 180.00 (19) |
O1i—Ce1—N1—C4i | 5.40 (8) | C5—C6—C6iv—C5x | 0.00 (19) |
N1—Ce1—O1i—C3viii | 95.8 (3) | C5i—C6—C6iv—C5iv | 0.00 (19) |
O2—Ce1—N1—C4 | −85.35 (10) | C8—C7—C9—C9iii | 0.2 (6) |
O2—Ce1—N1—C4i | 94.65 (10) | C9—C7—C8—C8iii | −0.2 (6) |
O2i—Ce1—N1—C4 | 94.65 (10) | C8—C7—C10—O5 | 8.2 (6) |
O2i—Ce1—N1—C4i | −85.35 (10) | C8—C7—C10—O6 | −170.9 (4) |
O3—Ce1—N1—C4 | −41.42 (8) | C10—C7—C8—C8iii | 178.4 (3) |
O3—Ce1—N1—C4i | 138.58 (8) | C9—C7—C10—O5 | −173.2 (4) |
O3i—Ce1—N1—C4 | 138.58 (8) | C9—C7—C10—O6 | 7.6 (5) |
O3i—Ce1—N1—C4i | −41.42 (8) | C10—C7—C9—C9iii | −178.4 (3) |
O4—Ce1—N1—C4 | 51.94 (8) | C7—C8—C8iii—C7iii | 0.0 (6) |
O4—Ce1—N1—C4i | −128.06 (8) | C7—C9—C9iii—C7iii | 0.0 (6) |
O4i—Ce1—N1—C4 | −128.06 (8) |
Symmetry codes: (i) −x+2, −y, z; (ii) −x+1, −y, z; (iii) x, y, −z+1; (iv) −x+2, −y, −z; (v) x+1/2, −y+1/2, −z+1/2; (vi) −x+3/2, y−1/2, −z+1/2; (vii) x−1/2, −y+1/2, −z+1/2; (viii) x+1, y, z; (ix) −x+1, −y, −z+1; (x) x, y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O5 | 0.84 (4) | 1.93 (4) | 2.754 (5) | 167 (5) |
O2—H3···O6viii | 0.84 (3) | 1.90 (4) | 2.725 (5) | 166 (4) |
O3—H4···O5 | 0.83 (5) | 2.02 (5) | 2.828 (4) | 164 (6) |
O3—H5···O6v | 0.84 (5) | 1.81 (5) | 2.650 (4) | 175 (6) |
O4—H7···O5vi | 0.84 (4) | 1.91 (4) | 2.749 (5) | 174 (6) |
Symmetry codes: (v) x+1/2, −y+1/2, −z+1/2; (vi) −x+3/2, y−1/2, −z+1/2; (viii) x+1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Ce2(C8H4O4)(C10H8N2)(H2O)12](C8H4O4)2 |
Mr | 572.48 |
Crystal system, space group | Orthorhombic, Pnnm |
Temperature (K) | 293 |
a, b, c (Å) | 6.112 (4), 14.278 (8), 22.395 (12) |
V (Å3) | 1954.3 (18) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.40 |
Crystal size (mm) | 0.60 × 0.20 × 0.10 |
Data collection | |
Diffractometer | Rigaku Mercury70 diffractometer |
Absorption correction | Multi-scan (REQAB; Rigaku, 1998) |
Tmin, Tmax | 0.511, 0.787 |
No. of measured, independent and observed [F2 > 2σ(F2)] reflections | 14945, 2246, 2163 |
Rint | 0.029 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.034, 0.068, 1.39 |
No. of reflections | 2246 |
No. of parameters | 167 |
No. of restraints | 6 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.49, −0.42 |
Computer programs: CrystalClear (Rigaku/MSC, 2005), SIR2008 (Burla et al., 2007), SHELXL97 (Sheldrick, 2008), CrystalStructure (Rigaku, 2010).
Ce1—O1 | 2.479 (3) | Ce1—O3i | 2.551 (3) |
Ce1—O1i | 2.479 (3) | Ce1—O4 | 2.533 (3) |
Ce1—O2 | 2.530 (3) | Ce1—O4i | 2.533 (3) |
Ce1—O2i | 2.530 (3) | Ce1—N1 | 2.873 (5) |
Ce1—O3 | 2.551 (3) |
Symmetry code: (i) −x+2, −y, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O5 | 0.84 (4) | 1.93 (4) | 2.754 (5) | 167 (5) |
O2—H3···O6ii | 0.84 (3) | 1.90 (4) | 2.725 (5) | 166 (4) |
O3—H4···O5 | 0.83 (5) | 2.02 (5) | 2.828 (4) | 164 (6) |
O3—H5···O6iii | 0.84 (5) | 1.81 (5) | 2.650 (4) | 175 (6) |
O4—H7···O5iv | 0.84 (4) | 1.91 (4) | 2.749 (5) | 174 (6) |
Symmetry codes: (ii) x+1, y, z; (iii) x+1/2, −y+1/2, −z+1/2; (iv) −x+3/2, y−1/2, −z+1/2. |
References
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This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
The design of coordination polymers (CPs), also known as metal-organic frameworks (MOFs), have received considerable attention in recent years due to potential applications for sorption, catalysis, optical, magnetic materials and host-guest interactions (Cheetham et al., 1999; Furukawa et al., 2010; Kawata & Kitagawa, 2002). Here we report synthesis and single-crystal structure of the title compound.
The coordination polymer of the title compound, {[Ce2(C8H4O4)(C10H10N2)(H2O)12](C8H4O4)2}n, consists of CeIII ions, bdc2- dianions and bpy as bridging ligands, and water molecules. In the crystal, two types of bdc2- dianions are found. One bdc2- dianion coordinates to CeIII ions and acts as a bridging ligand to form a two-dimensional network. The other is an uncoordinated bdc2- dianion. Uncoordinated bdc2- dianions are stabilized by intermolecular hydrogen bonds between the uncoordinated bdc2- and coordinated water molecules and π–π stacking interactions between uncoordinated bdc2- dianions and bridging ligands to give a three-dimensional network structure.