Literature DB >> 21522842

Poly[triaqua-tris-(μ(4)-pyridine-3,5-dicarboxyl-ato)dicerium(III)].

Fwu Ming Shen, Shie Fu Lush.   

Abstract

The asymmetric unit of the title compound, [Ce(2)(C(7)H(3)NO(4))(3)(H(2)O)(3)](n), contains two Ce(III) cations, three pyridine-3,5-dicarboxyl-ate (pyd) anions and three coordinated water mol-ecules. One Ce(III) cation is coordinated by seven carboxyl-ate O atoms from six pyd anions and two water mol-ecules in a square-face-capped square-anti-prismatic geometry. Another Ce(III) cation is coordinated by seven O atoms from six pdy anions and one water mol-ecule in a bicapped trigonal-prismatic geometry. The pdy anions bridge the Ce(III) cations, forming the three-dimensional polymeric structure. The crystal structure contains extensive O-H⋯O, O-H⋯N and weak C-H⋯O hydrogen bonds. π-π stacking is present in the crystal structure, the shortest centroid-centroid distance between parallel pyridine rings being 3.509 (4) Å.

Entities:  

Year:  2011        PMID： 21522842      PMCID： PMC3051676          DOI： 10.1107/S1600536811000286

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

3,5-PydH2 can be easily deprotonated to the N-donor multidentate anion (pyd2−), enabling the ligand to act as a bridge to 3d and/or 4f metal ions, see: Jia et al. (2006 ▶). For related structures, see: Guo et al. (2009 ▶); Li (2007 ▶); Yi et al. (2009 ▶).

Experimental

Crystal data

[Ce2(C7H3NO4)3(H2O)3] M = 829.60 Triclinic, a = 8.959 (3) Å b = 9.429 (3) Å c = 14.582 (4) Å α = 98.115 (6)° β = 95.501 (6)° γ = 105.030 (6)° V = 1166.4 (6) Å3 Z = 2 Mo Kα radiation μ = 3.94 mm−1 T = 295 K 0.15 × 0.08 × 0.02 mm

Data collection

Bruker SMART CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.756, T max = 0.975 12583 measured reflections 5586 independent reflections 2847 reflections with I > 2σ(I) R int = 0.090

Refinement

R[F 2 > 2σ(F 2)] = 0.041 wR(F 2) = 0.076 S = 0.74 5586 reflections 370 parameters H-atom parameters not refined Δρmax = 1.36 e Å−3 Δρmin = −1.15 e Å−3 Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) ▶; program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) ▶; molecular graphics: PLATON (Spek, 2009 ▶); software used to prepare material for publication: PLATON. Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811000286/xu5131sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811000286/xu5131Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ce2(C7H3NO4)3(H2O)3]Z = 2
Mr = 829.60F(000) = 796
Triclinic, P1Dx = 2.362 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.959 (3) ÅCell parameters from 1701 reflections
b = 9.429 (3) Åθ = 2.5–25.0°
c = 14.582 (4) ŵ = 3.94 mm−1
α = 98.115 (6)°T = 295 K
β = 95.501 (6)°Columnar, colorless
γ = 105.030 (6)°0.15 × 0.08 × 0.02 mm
V = 1166.4 (6) Å3
Bruker SMART CCD area-detector diffractometer5586 independent reflections
Radiation source: fine-focus sealed tube2847 reflections with I > 2σ(I)
graphiteRint = 0.090
Detector resolution: 9 pixels mm-1θmax = 28.4°, θmin = 1.4°
φ and ω scansh = −11→11
Absorption correction: multi-scan (SADABS; Bruker, 2001)k = −12→12
Tmin = 0.756, Tmax = 0.975l = −18→19
12583 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.076H-atom parameters not refined
S = 0.74w = 1/[σ2(Fo2) + (0.015P)2] where P = (Fo2 + 2Fc2)/3
5586 reflections(Δ/σ)max = 0.002
370 parametersΔρmax = 1.36 e Å−3
0 restraintsΔρmin = −1.15 e Å−3
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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.
xyzUiso*/Ueq
Ce1−0.04398 (5)0.35570 (5)0.33964 (3)0.0181 (2)
Ce20.35910 (5)0.23588 (5)0.22599 (3)0.0168 (2)
O10.2438 (6)−0.1610 (6)0.6274 (3)0.0264 (17)
O20.4960 (6)−0.1188 (6)0.6760 (3)0.0237 (17)
O30.2578 (5)0.3334 (5)0.3765 (3)0.0215 (17)
O40.0764 (6)0.2234 (5)0.4572 (3)0.0229 (17)
O5−0.1974 (5)−0.4732 (5)0.3614 (3)0.0217 (17)
O6−0.4502 (6)−0.5346 (5)0.3038 (3)0.0222 (17)
O70.0313 (6)0.1587 (5)0.2310 (3)0.0222 (17)
O80.1594 (6)−0.0047 (6)0.2628 (4)0.038 (2)
O9−0.2542 (6)0.2878 (6)0.1987 (3)0.032 (2)
O10−0.4582 (6)0.3168 (6)0.1098 (3)0.0328 (19)
O11−0.0774 (6)0.4892 (6)−0.2348 (3)0.032 (2)
O12−0.2635 (6)0.5672 (5)−0.1697 (3)0.0273 (17)
O130.1027 (6)0.5939 (6)0.4542 (3)0.0318 (19)
O140.3991 (6)−0.0037 (6)0.1307 (4)0.040 (2)
O150.2259 (7)0.1451 (7)0.0501 (4)0.048 (3)
N10.6058 (7)0.2665 (7)0.5638 (4)0.022 (2)
N2−0.3912 (7)−0.1665 (7)0.1751 (4)0.025 (2)
N3−0.0159 (7)0.2521 (7)−0.0258 (4)0.024 (2)
C10.5675 (9)0.1464 (8)0.6054 (4)0.021 (3)
C20.4160 (8)0.0545 (7)0.5953 (4)0.014 (2)
C30.3002 (8)0.0911 (7)0.5431 (4)0.016 (3)
C40.3367 (8)0.2156 (8)0.4998 (5)0.016 (3)
C50.4931 (9)0.2967 (8)0.5117 (5)0.022 (3)
C60.3835 (10)−0.0854 (8)0.6374 (5)0.022 (3)
C70.2161 (9)0.2597 (8)0.4410 (5)0.022 (3)
C8−0.4043 (9)−0.2893 (8)0.2140 (5)0.026 (3)
C9−0.2820 (8)−0.3157 (8)0.2669 (4)0.017 (3)
C10−0.1376 (8)−0.2142 (8)0.2774 (5)0.019 (3)
C11−0.1195 (8)−0.0880 (8)0.2375 (5)0.016 (2)
C12−0.2506 (9)−0.0689 (8)0.1882 (5)0.024 (3)
C13−0.3132 (8)−0.4542 (8)0.3137 (5)0.016 (2)
C140.0358 (9)0.0273 (9)0.2447 (5)0.022 (3)
C15−0.1092 (9)0.2494 (8)0.0402 (5)0.024 (3)
C16−0.2283 (8)0.3167 (8)0.0422 (5)0.019 (3)
C17−0.2543 (8)0.3915 (8)−0.0296 (5)0.018 (2)
C18−0.1586 (8)0.3997 (8)−0.0992 (4)0.015 (2)
C19−0.0426 (8)0.3287 (8)−0.0939 (5)0.020 (3)
C20−0.3221 (9)0.3057 (8)0.1236 (5)0.022 (3)
C21−0.1691 (9)0.4919 (8)−0.1739 (5)0.021 (3)
H10.645600.123800.642500.0250*
H30.197500.032800.536700.0190*
H50.519900.377600.480900.0260*
H8−0.50090−0.360000.204700.0310*
H10−0.05230−0.230900.311300.0220*
H12−0.239900.017600.162700.0290*
H13A0.059000.659400.447300.0800*
H13B0.192100.620400.443900.0800*
H14A0.42300−0.089000.133600.0800*
H14B0.478000.053000.109000.0800*
H15−0.092600.198200.088500.0280*
H15A0.300200.164100.020500.0800*
H15B0.159800.182500.030100.0800*
H17−0.335500.43610−0.031500.0210*
H190.021600.33400−0.140600.0250*
U11U22U33U12U13U23
Ce10.0143 (3)0.0185 (3)0.0231 (3)0.0042 (2)0.0029 (2)0.0094 (2)
Ce20.0132 (3)0.0182 (3)0.0212 (3)0.0055 (2)0.0018 (2)0.0091 (2)
O10.021 (3)0.023 (3)0.035 (3)−0.002 (3)0.008 (3)0.017 (3)
O20.021 (3)0.026 (3)0.028 (3)0.010 (3)−0.001 (2)0.014 (3)
O30.020 (3)0.028 (3)0.020 (3)0.007 (2)0.005 (2)0.014 (2)
O40.018 (3)0.031 (3)0.023 (3)0.009 (3)0.003 (2)0.011 (3)
O50.017 (3)0.018 (3)0.031 (3)0.007 (2)−0.002 (2)0.007 (2)
O60.019 (3)0.021 (3)0.029 (3)0.007 (2)0.004 (2)0.009 (2)
O70.019 (3)0.016 (3)0.031 (3)0.002 (2)0.002 (2)0.008 (2)
O80.014 (3)0.027 (4)0.075 (5)0.006 (3)0.002 (3)0.016 (3)
O90.047 (4)0.034 (4)0.017 (3)0.013 (3)0.002 (3)0.005 (3)
O100.015 (3)0.057 (4)0.028 (3)0.007 (3)0.008 (3)0.015 (3)
O110.035 (4)0.044 (4)0.027 (3)0.016 (3)0.013 (3)0.022 (3)
O120.029 (3)0.023 (3)0.037 (3)0.012 (3)0.006 (3)0.019 (3)
O130.020 (3)0.025 (3)0.050 (4)0.006 (3)0.003 (3)0.007 (3)
O140.047 (4)0.022 (4)0.059 (4)0.023 (3)−0.003 (3)0.011 (3)
O150.057 (4)0.063 (5)0.033 (4)0.041 (4)−0.010 (3)0.001 (3)
N10.021 (4)0.019 (4)0.025 (4)0.001 (3)0.001 (3)0.010 (3)
N20.021 (4)0.019 (4)0.036 (4)0.008 (3)−0.001 (3)0.011 (3)
N30.027 (4)0.031 (4)0.019 (4)0.014 (3)0.004 (3)0.007 (3)
C10.030 (5)0.025 (5)0.006 (4)0.011 (4)−0.008 (3)0.001 (3)
C20.019 (4)0.012 (4)0.013 (4)0.006 (3)0.002 (3)0.002 (3)
C30.008 (4)0.020 (5)0.021 (4)0.002 (3)0.007 (3)0.007 (3)
C40.014 (4)0.020 (5)0.017 (4)0.005 (3)0.005 (3)0.012 (3)
C50.022 (5)0.019 (5)0.024 (5)0.004 (4)0.005 (4)0.005 (4)
C60.035 (6)0.016 (5)0.015 (4)0.012 (4)−0.003 (4)0.001 (3)
C70.024 (5)0.020 (5)0.021 (4)0.012 (4)0.002 (4)−0.005 (4)
C80.019 (5)0.023 (5)0.032 (5)0.004 (4)−0.001 (4)0.002 (4)
C90.017 (4)0.019 (5)0.015 (4)0.008 (4)0.002 (3)0.001 (3)
C100.010 (4)0.025 (5)0.024 (4)0.008 (4)0.004 (3)0.007 (4)
C110.017 (4)0.018 (4)0.012 (4)0.003 (3)0.000 (3)0.002 (3)
C120.031 (5)0.016 (5)0.027 (5)0.006 (4)0.005 (4)0.009 (4)
C130.011 (4)0.016 (4)0.020 (4)0.005 (4)0.005 (3)−0.006 (3)
C140.023 (5)0.020 (5)0.023 (5)0.005 (4)0.002 (4)0.004 (4)
C150.031 (5)0.022 (5)0.020 (5)0.005 (4)0.006 (4)0.011 (4)
C160.015 (4)0.021 (5)0.020 (4)0.000 (4)0.002 (3)0.007 (4)
C170.015 (4)0.018 (4)0.024 (4)0.012 (3)0.001 (3)0.004 (3)
C180.012 (4)0.018 (4)0.014 (4)0.001 (3)0.001 (3)0.002 (3)
C190.014 (4)0.032 (5)0.021 (4)0.011 (4)0.009 (3)0.011 (4)
C200.033 (5)0.013 (4)0.022 (5)0.004 (4)0.008 (4)0.007 (3)
C210.026 (5)0.011 (5)0.027 (5)0.004 (4)−0.001 (4)0.008 (4)
Ce1—O1i2.349 (6)O15—H15A0.8200
Ce1—O32.773 (5)N1—C51.319 (10)
Ce1—O42.570 (5)N1—C11.342 (9)
Ce1—O5ii2.384 (5)N2—C81.343 (10)
Ce1—O72.538 (5)N2—C121.332 (10)
Ce1—O92.538 (5)N3—C151.333 (10)
Ce1—O11iii2.405 (5)N3—C191.346 (9)
Ce1—O132.560 (5)C1—C21.389 (11)
Ce2—O2iv2.404 (5)C2—C61.505 (10)
Ce2—O32.594 (5)C2—C31.372 (10)
Ce2—O6v2.431 (5)C3—C41.391 (10)
Ce2—O72.847 (6)C4—C51.392 (11)
Ce2—O82.657 (6)C4—C71.494 (11)
Ce2—O10vi2.526 (5)C8—C91.375 (11)
Ce2—O12iii2.444 (5)C9—C131.532 (10)
Ce2—O142.606 (6)C9—C101.375 (10)
Ce2—O152.646 (6)C10—C111.376 (10)
O1—C61.253 (10)C11—C121.383 (11)
O2—C61.240 (10)C11—C141.511 (11)
O3—C71.275 (9)C15—C161.376 (11)
O4—C71.264 (10)C16—C171.377 (10)
O5—C131.259 (9)C16—C201.519 (11)
O6—C131.247 (9)C17—C181.388 (10)
O7—C141.293 (10)C18—C211.497 (10)
O8—C141.236 (10)C18—C191.376 (11)
O9—C201.255 (9)C1—H10.9300
O10—C201.250 (10)C3—H30.9300
O11—C211.268 (9)C5—H50.9300
O12—C211.238 (10)C8—H80.9300
O13—H13B0.8100C10—H100.9300
O13—H13A0.8200C12—H120.9300
O14—H14A0.8900C15—H150.9300
O14—H14B0.8800C17—H170.9300
O15—H15B0.8200C19—H190.9300
O3—Ce1—O448.97 (15)Ce1iii—O11—C21139.0 (5)
O3—Ce1—O763.21 (15)Ce2iii—O12—C21147.9 (5)
O3—Ce1—O9136.42 (15)Ce1—O13—H13B109.00
O3—Ce1—O1374.86 (16)H13A—O13—H13B110.00
O3—Ce1—O5ii142.09 (15)Ce1—O13—H13A109.00
O1i—Ce1—O3116.29 (16)H14A—O14—H14B105.00
O3—Ce1—O11iii81.13 (16)Ce2—O14—H14A146.00
O4—Ce1—O778.59 (15)Ce2—O14—H14B89.00
O4—Ce1—O9138.31 (16)Ce2—O15—H15A103.00
O4—Ce1—O1384.43 (15)H15A—O15—H15B109.00
O4—Ce1—O5ii130.62 (15)Ce2—O15—H15B119.00
O1i—Ce1—O471.74 (17)C1—N1—C5117.6 (7)
O4—Ce1—O11iii130.01 (18)C8—N2—C12116.8 (7)
O7—Ce1—O976.13 (17)C15—N3—C19115.7 (7)
O7—Ce1—O13135.85 (17)N1—C1—C2122.7 (7)
O5ii—Ce1—O7148.48 (15)C1—C2—C3118.5 (6)
O1i—Ce1—O786.99 (17)C1—C2—C6119.9 (7)
O7—Ce1—O11iii81.55 (16)C3—C2—C6121.6 (7)
O9—Ce1—O13135.94 (17)C2—C3—C4119.9 (7)
O5ii—Ce1—O973.22 (16)C3—C4—C5116.8 (7)
O1i—Ce1—O974.33 (17)C5—C4—C7120.8 (7)
O9—Ce1—O11iii77.93 (17)C3—C4—C7122.3 (7)
O5ii—Ce1—O1367.88 (17)N1—C5—C4124.4 (7)
O1i—Ce1—O13125.59 (16)O1—C6—C2116.4 (7)
O11iii—Ce1—O1378.89 (16)O1—C6—O2125.6 (7)
O1i—Ce1—O5ii91.67 (18)O2—C6—C2118.0 (7)
O5ii—Ce1—O11iii85.06 (17)O3—C7—C4118.9 (7)
O1i—Ce1—O11iii151.80 (16)O3—C7—O4122.2 (7)
O3—Ce2—O761.49 (13)O4—C7—C4118.9 (6)
O3—Ce2—O876.02 (16)N2—C8—C9123.3 (7)
O3—Ce2—O14142.80 (16)C8—C9—C10118.4 (7)
O3—Ce2—O15132.35 (17)C8—C9—C13118.8 (7)
O3—Ce2—O10vi142.82 (16)C10—C9—C13122.9 (6)
O3—Ce2—O6v71.96 (15)C9—C10—C11119.9 (7)
O3—Ce2—O12iii81.25 (15)C10—C11—C12117.5 (7)
O2iv—Ce2—O386.49 (15)C12—C11—C14119.6 (7)
O7—Ce2—O847.39 (15)C10—C11—C14122.9 (7)
O7—Ce2—O14103.05 (15)N2—C12—C11124.1 (7)
O7—Ce2—O1573.85 (16)O5—C13—C9116.3 (6)
O7—Ce2—O10vi137.07 (15)O6—C13—C9117.7 (6)
O6v—Ce2—O7126.71 (16)O5—C13—O6126.1 (7)
O7—Ce2—O12iii73.06 (16)O8—C14—C11120.8 (7)
O2iv—Ce2—O7115.52 (16)O7—C14—O8122.7 (8)
O8—Ce2—O1469.99 (17)O7—C14—C11116.6 (7)
O8—Ce2—O1586.20 (19)N3—C15—C16124.9 (7)
O8—Ce2—O10vi141.16 (17)C15—C16—C20118.4 (7)
O6v—Ce2—O8141.34 (16)C17—C16—C20123.8 (7)
O8—Ce2—O12iii120.16 (17)C15—C16—C17117.8 (7)
O2iv—Ce2—O872.51 (18)C16—C17—C18119.5 (7)
O14—Ce2—O1560.51 (19)C17—C18—C19117.7 (6)
O10vi—Ce2—O1472.40 (17)C17—C18—C21122.5 (7)
O6v—Ce2—O14130.08 (18)C19—C18—C21119.6 (6)
O12iii—Ce2—O14129.11 (16)N3—C19—C18124.4 (7)
O2iv—Ce2—O1469.45 (17)O9—C20—C16116.5 (7)
O10vi—Ce2—O1566.93 (18)O10—C20—C16117.2 (6)
O6v—Ce2—O15131.76 (17)O9—C20—O10126.4 (7)
O12iii—Ce2—O1570.20 (17)O12—C21—C18117.4 (7)
O2iv—Ce2—O15129.76 (18)O11—C21—O12125.5 (7)
O6v—Ce2—O10vi73.31 (16)O11—C21—C18117.1 (7)
O10vi—Ce2—O12iii77.76 (17)N1—C1—H1119.00
O2iv—Ce2—O10vi102.93 (17)C2—C1—H1119.00
O6v—Ce2—O12iii75.75 (16)C2—C3—H3120.00
O2iv—Ce2—O6v84.34 (17)C4—C3—H3120.00
O2iv—Ce2—O12iii159.05 (16)N1—C5—H5118.00
Ce1i—O1—C6151.9 (5)C4—C5—H5118.00
Ce2iv—O2—C6159.8 (5)N2—C8—H8118.00
Ce1—O3—Ce2111.94 (16)C9—C8—H8118.00
Ce1—O3—C789.4 (4)C9—C10—H10120.00
Ce2—O3—C7126.0 (4)C11—C10—H10120.00
Ce1—O4—C799.2 (4)N2—C12—H12118.00
Ce1vii—O5—C13133.9 (4)C11—C12—H12118.00
Ce2viii—O6—C13147.4 (5)N3—C15—H15118.00
Ce1—O7—Ce2111.32 (17)C16—C15—H15118.00
Ce1—O7—C14127.9 (4)C16—C17—H17120.00
Ce2—O7—C1489.2 (5)C18—C17—H17120.00
Ce2—O8—C1499.6 (5)N3—C19—H19118.00
Ce1—O9—C20155.6 (5)C18—C19—H19118.00
Ce2ix—O10—C20118.3 (4)
O4—Ce1—O3—Ce2127.0 (2)O14—Ce2—O10vi—C20vi−71.9 (5)
O4—Ce1—O3—C7−2.0 (4)O15—Ce2—O10vi—C20vi−136.7 (6)
O7—Ce1—O3—Ce228.62 (16)O3—Ce2—O6v—C13v160.2 (9)
O7—Ce1—O3—C7−100.4 (4)O7—Ce2—O6v—C13v−170.1 (8)
O9—Ce1—O3—Ce25.6 (3)O8—Ce2—O6v—C13v124.7 (8)
O9—Ce1—O3—C7−123.5 (4)O14—Ce2—O6v—C13v15.1 (9)
O13—Ce1—O3—Ce2−137.1 (2)O15—Ce2—O6v—C13v−68.5 (9)
O13—Ce1—O3—C793.8 (4)O3—Ce2—O12iii—C21iii−29.8 (9)
O5ii—Ce1—O3—Ce2−126.3 (2)O7—Ce2—O12iii—C21iii33.0 (9)
O5ii—Ce1—O3—C7104.7 (4)O8—Ce2—O12iii—C21iii38.4 (9)
O1i—Ce1—O3—Ce2100.26 (19)O14—Ce2—O12iii—C21iii126.2 (8)
O1i—Ce1—O3—C7−28.8 (4)O15—Ce2—O12iii—C21iii111.5 (9)
O11iii—Ce1—O3—Ce2−56.34 (18)O3—Ce2—O2iv—C6iv−123.2 (14)
O11iii—Ce1—O3—C7174.6 (4)O7—Ce2—O2iv—C6iv−179.2 (13)
O3—Ce1—O4—C72.1 (4)O8—Ce2—O2iv—C6iv160.3 (14)
O7—Ce1—O4—C766.4 (4)O14—Ce2—O2iv—C6iv85.7 (14)
O9—Ce1—O4—C7119.9 (4)O15—Ce2—O2iv—C6iv91.0 (14)
O13—Ce1—O4—C7−72.7 (4)Ce1i—O1—C6—O212.2 (16)
O5ii—Ce1—O4—C7−127.1 (4)Ce1i—O1—C6—C2−170.3 (7)
O1i—Ce1—O4—C7157.0 (4)Ce2iv—O2—C6—O1−20.9 (19)
O11iii—Ce1—O4—C7−2.2 (5)Ce2iv—O2—C6—C2161.7 (10)
O3—Ce1—O7—Ce2−25.76 (14)Ce1—O3—C7—O43.7 (7)
O3—Ce1—O7—C1480.9 (6)Ce1—O3—C7—C4−175.9 (6)
O4—Ce1—O7—Ce2−75.35 (18)Ce2—O3—C7—O4−113.4 (7)
O4—Ce1—O7—C1431.3 (6)Ce2—O3—C7—C467.0 (8)
O9—Ce1—O7—Ce2138.1 (2)Ce1—O4—C7—O3−4.0 (7)
O9—Ce1—O7—C14−115.3 (6)Ce1—O4—C7—C4175.6 (6)
O13—Ce1—O7—Ce2−5.8 (3)Ce1vii—O5—C13—O674.3 (9)
O13—Ce1—O7—C14100.8 (6)Ce1vii—O5—C13—C9−108.1 (6)
O5ii—Ce1—O7—Ce2124.4 (3)Ce2viii—O6—C13—O5−78.9 (11)
O5ii—Ce1—O7—C14−129.0 (6)Ce2viii—O6—C13—C9103.6 (9)
O1i—Ce1—O7—Ce2−147.32 (18)Ce1—O7—C14—O8−106.4 (8)
O1i—Ce1—O7—C14−40.7 (6)Ce1—O7—C14—C1173.6 (8)
O11iii—Ce1—O7—Ce258.52 (18)Ce2—O7—C14—O810.4 (7)
O11iii—Ce1—O7—C14165.2 (6)Ce2—O7—C14—C11−169.6 (6)
O3—Ce1—O9—C20−81.5 (12)Ce2—O8—C14—O7−11.3 (8)
O4—Ce1—O9—C20−156.9 (11)Ce2—O8—C14—C11168.7 (6)
O7—Ce1—O9—C20−102.6 (12)Ce1—O9—C20—O10−119.1 (11)
O13—Ce1—O9—C2041.3 (13)Ce1—O9—C20—C1660.1 (14)
O5ii—Ce1—O9—C2070.0 (12)Ce2ix—O10—C20—O9−16.0 (10)
O1i—Ce1—O9—C20166.6 (12)Ce2ix—O10—C20—C16164.8 (5)
O11iii—Ce1—O9—C20−18.5 (12)Ce1iii—O11—C21—O1223.5 (12)
O3—Ce1—O5ii—C13ii146.4 (6)Ce1iii—O11—C21—C18−154.5 (5)
O4—Ce1—O5ii—C13ii−141.4 (6)Ce2iii—O12—C21—O11−9.9 (14)
O7—Ce1—O5ii—C13ii12.8 (8)Ce2iii—O12—C21—C18168.1 (5)
O9—Ce1—O5ii—C13ii−1.1 (6)C5—N1—C1—C20.2 (10)
O13—Ce1—O5ii—C13ii157.7 (6)C1—N1—C5—C42.4 (11)
O3—Ce1—O1i—C6i−159.3 (10)C12—N2—C8—C91.3 (11)
O4—Ce1—O1i—C6i179.7 (10)C8—N2—C12—C111.0 (11)
O7—Ce1—O1i—C6i−101.3 (10)C19—N3—C15—C160.7 (11)
O9—Ce1—O1i—C6i−24.9 (10)C15—N3—C19—C18−1.0 (11)
O13—Ce1—O1i—C6i110.9 (10)N1—C1—C2—C3−2.2 (10)
O3—Ce1—O11iii—C21iii46.7 (7)N1—C1—C2—C6175.0 (6)
O4—Ce1—O11iii—C21iii50.0 (8)C1—C2—C3—C41.7 (9)
O7—Ce1—O11iii—C21iii−17.4 (7)C6—C2—C3—C4−175.4 (6)
O9—Ce1—O11iii—C21iii−94.9 (7)C1—C2—C6—O1178.4 (6)
O13—Ce1—O11iii—C21iii122.9 (7)C1—C2—C6—O2−3.9 (10)
O7—Ce2—O3—Ce1−25.70 (14)C3—C2—C6—O1−4.6 (10)
O7—Ce2—O3—C780.5 (6)C3—C2—C6—O2173.2 (6)
O8—Ce2—O3—Ce1−74.50 (19)C2—C3—C4—C50.7 (10)
O8—Ce2—O3—C731.7 (6)C2—C3—C4—C7179.1 (6)
O14—Ce2—O3—Ce1−98.8 (3)C3—C4—C5—N1−2.8 (11)
O14—Ce2—O3—C77.4 (7)C7—C4—C5—N1178.7 (7)
O15—Ce2—O3—Ce1−3.1 (3)C3—C4—C7—O3−153.3 (7)
O15—Ce2—O3—C7103.1 (6)C3—C4—C7—O427.1 (10)
O10vi—Ce2—O3—Ce1105.8 (3)C5—C4—C7—O325.1 (10)
O10vi—Ce2—O3—C7−148.0 (5)C5—C4—C7—O4−154.5 (7)
O6v—Ce2—O3—Ce1127.5 (2)N2—C8—C9—C10−2.7 (11)
O6v—Ce2—O3—C7−126.3 (6)N2—C8—C9—C13175.7 (6)
O12iii—Ce2—O3—Ce149.71 (18)C8—C9—C10—C111.8 (10)
O12iii—Ce2—O3—C7155.9 (6)C13—C9—C10—C11−176.5 (7)
O2iv—Ce2—O3—Ce1−147.3 (2)C8—C9—C13—O5−180.0 (6)
O2iv—Ce2—O3—C7−41.1 (6)C8—C9—C13—O6−2.2 (10)
O3—Ce2—O7—Ce128.16 (15)C10—C9—C13—O5−1.7 (10)
O3—Ce2—O7—C14−102.8 (4)C10—C9—C13—O6176.1 (7)
O8—Ce2—O7—Ce1125.4 (3)C9—C10—C11—C120.4 (11)
O8—Ce2—O7—C14−5.5 (4)C9—C10—C11—C14−179.0 (7)
O14—Ce2—O7—Ce1171.72 (18)C10—C11—C12—N2−1.8 (11)
O14—Ce2—O7—C1440.8 (4)C14—C11—C12—N2177.6 (7)
O15—Ce2—O7—Ce1−134.7 (2)C10—C11—C14—O7−159.1 (7)
O15—Ce2—O7—C1494.4 (4)C10—C11—C14—O820.9 (11)
O10vi—Ce2—O7—Ce1−110.2 (2)C12—C11—C14—O721.5 (10)
O10vi—Ce2—O7—C14118.9 (4)C12—C11—C14—O8−158.5 (7)
O6v—Ce2—O7—Ce1−4.2 (2)N3—C15—C16—C170.6 (12)
O6v—Ce2—O7—C14−135.1 (4)N3—C15—C16—C20−178.8 (7)
O12iii—Ce2—O7—Ce1−60.96 (17)C15—C16—C17—C18−1.6 (11)
O12iii—Ce2—O7—C14168.1 (4)C20—C16—C17—C18177.7 (7)
O2iv—Ce2—O7—Ce198.5 (2)C15—C16—C20—O926.0 (10)
O2iv—Ce2—O7—C14−32.4 (4)C15—C16—C20—O10−154.8 (7)
O3—Ce2—O8—C1469.8 (5)C17—C16—C20—O9−153.4 (7)
O7—Ce2—O8—C145.9 (4)C17—C16—C20—O1025.9 (11)
O14—Ce2—O8—C14−125.6 (5)C16—C17—C18—C191.4 (11)
O15—Ce2—O8—C14−65.6 (5)C16—C17—C18—C21−173.6 (7)
O10vi—Ce2—O8—C14−110.5 (5)C17—C18—C19—N30.0 (11)
O6v—Ce2—O8—C14104.5 (5)C21—C18—C19—N3175.1 (7)
O12iii—Ce2—O8—C14−1.2 (5)C17—C18—C21—O11−178.9 (7)
O2iv—Ce2—O8—C14160.5 (5)C17—C18—C21—O122.9 (11)
O3—Ce2—O10vi—C20vi92.8 (6)C19—C18—C21—O116.2 (10)
O7—Ce2—O10vi—C20vi−162.3 (5)C19—C18—C21—O12−172.0 (7)
O8—Ce2—O10vi—C20vi−86.8 (6)
D—H···AD—HH···AD···AD—H···A
O13—H13A···O4x0.822.282.901 (7)132
O13—H13B···N1xi0.811.872.659 (9)164
O14—H14A···N2vi0.892.062.802 (9)140
O14—H14B···O10vi0.882.403.031 (9)129
O15—H15A···O10vi0.822.402.853 (9)115
O15—H15B···N30.822.002.815 (9)174
C8—H8···O12xii0.932.433.354 (9)172
C12—H12···O90.932.573.354 (9)143
C15—H15···O70.932.383.258 (9)157
Table 1

Selected bond lengths (Å)

Ce1—O1i2.349 (6)
Ce1—O32.773 (5)
Ce1—O42.570 (5)
Ce1—O5ii2.384 (5)
Ce1—O72.538 (5)
Ce1—O92.538 (5)
Ce1—O11iii2.405 (5)
Ce1—O132.560 (5)
Ce2—O2iv2.404 (5)
Ce2—O32.594 (5)
Ce2—O6v2.431 (5)
Ce2—O72.847 (6)
Ce2—O82.657 (6)
Ce2—O10vi2.526 (5)
Ce2—O12iii2.444 (5)
Ce2—O142.606 (6)
Ce2—O152.646 (6)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯AD⋯AD—H⋯A
O13—H13A⋯O4vii0.822.282.901 (7)132
O13—H13B⋯N1viii0.811.872.659 (9)164
O14—H14A⋯N2vi0.892.062.802 (9)140
O14—H14B⋯O10vi0.882.403.031 (9)129
O15—H15A⋯O10vi0.822.402.853 (9)115
O15—H15B⋯N30.822.002.815 (9)174
C8—H8⋯O12ix0.932.433.354 (9)172
C12—H12⋯O90.932.573.354 (9)143
C15—H15⋯O70.932.383.258 (9)157

Symmetry codes: (vi) ; (vii) ; (viii) ; (ix) .

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1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Triggered ligand release coupled to framework rearrangement: generating crystalline porous coordination materials.

Authors:  Junhua Jia; Xiang Lin; Alexander J Blake; Neil R Champness; Peter Hubberstey; Limin Shao; Gavin Walker; Claire Wilson; Martin Schröder
Journal:  Inorg Chem       Date:  2006-10-30       Impact factor: 5.165

3.  Poly[diaqua-(μ(2)-5-carboxy-pyridine-3-carboxyl-ato-κN:O)hemi(μ(2)-oxalato-κO,O:O,O)(μ(4)-pyridine-3,5-dicarboxyl-ato-κN:O:O:O)silver(I)terbium(III)].

Authors:  Hai-Fu Guo; Liang Qin; Xiang-Ying Hao
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-09-16

4.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  4 in total

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