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A three-dimensional coordination polymer, [Er2(C4H4O4)(C8H4O4)2]n, has been synthesized under hydro­thermal conditions. The coordination polyhedron around the Er atom is a distorted square anti­prism; anti­prisms are linked into a three-dimensional network by the 1,4-benzene­dicarboxyl­ate ligands and succinate anions. The succinate anion is located on a centre of inversion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680601213X/jh2011sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680601213X/jh2011Isup2.hkl
Contains datablock I

CCDC reference: 608431

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.016
  • wR factor = 0.045
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

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Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Poly[di-µ4-1,4-benzenedicarboxylato-µ6-succinato-dierbium(III)] top
Crystal data top
[Er2(C4H4O4)(C8H4O4)2]F(000) = 1456
Mr = 778.83Dx = 2.561 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 155 reflections
a = 13.7859 (2) Åθ = 2.4–25.2°
b = 6.7632 (1) ŵ = 8.32 mm1
c = 21.6642 (3) ÅT = 295 K
V = 2019.90 (5) Å3Column, orange
Z = 40.21 × 0.14 × 0.08 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2419 independent reflections
Radiation source: fine-focus sealed tube2127 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
φ and ω scansθmax = 28.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1816
Tmin = 0.244, Tmax = 0.518k = 78
11606 measured reflectionsl = 2819
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.016H-atom parameters constrained
wR(F2) = 0.045 w = 1/[σ2(Fo2) + (0.0253P)2 + 1.5821P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.002
2419 reflectionsΔρmax = 0.45 e Å3
155 parametersΔρmin = 0.68 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00119 (6)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Er0.830520 (8)1.015000 (17)0.445212 (5)0.01256 (6)
O10.86275 (16)1.0358 (3)0.54788 (8)0.0194 (4)
O21.01196 (13)0.9293 (3)0.56719 (8)0.0197 (4)
C10.92634 (19)0.9671 (4)0.58343 (12)0.0146 (5)
C20.89883 (19)0.9265 (4)0.64930 (11)0.0175 (5)
C30.8056 (2)0.9692 (4)0.66998 (14)0.0238 (6)
H3A0.76031.02270.64290.029*
C40.7801 (2)0.9326 (4)0.73052 (12)0.0248 (6)
H4A0.71770.96190.74410.030*
C50.84712 (19)0.8521 (4)0.77131 (12)0.0200 (6)
C60.81860 (19)0.8050 (4)0.83672 (12)0.0207 (6)
C70.9399 (2)0.8077 (4)0.75041 (12)0.0256 (6)
H7A0.98500.75250.77730.031*
C80.9657 (2)0.8450 (5)0.69003 (12)0.0253 (6)
H8A1.02800.81540.67650.030*
O30.73868 (14)0.8698 (3)0.85617 (8)0.0248 (4)
O40.87608 (14)0.7007 (3)0.86795 (9)0.0270 (5)
O50.66753 (12)0.8681 (3)0.45260 (9)0.0221 (4)
O60.67687 (13)1.1735 (3)0.48322 (9)0.0208 (4)
C90.6258 (2)1.0257 (4)0.46860 (16)0.0244 (6)
C100.5158 (2)1.0395 (5)0.46877 (16)0.0319 (7)
H10A0.49501.17550.46360.038*
H10B0.48840.96050.43570.038*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er0.01203 (8)0.01574 (8)0.00990 (8)0.00038 (4)0.00006 (4)0.00142 (4)
O10.0196 (11)0.0270 (11)0.0117 (10)0.0020 (8)0.0003 (7)0.0007 (7)
O20.0154 (9)0.0297 (10)0.0141 (9)0.0022 (8)0.0027 (7)0.0020 (8)
C10.0173 (13)0.0157 (12)0.0108 (13)0.0028 (9)0.0012 (10)0.0016 (9)
C20.0200 (13)0.0220 (13)0.0104 (12)0.0000 (10)0.0026 (10)0.0031 (10)
C30.0226 (14)0.0317 (16)0.0170 (15)0.0062 (11)0.0034 (12)0.0062 (12)
C40.0206 (15)0.0342 (16)0.0196 (14)0.0063 (12)0.0090 (11)0.0023 (13)
C50.0271 (14)0.0210 (13)0.0119 (12)0.0015 (11)0.0052 (11)0.0022 (10)
C60.0272 (15)0.0215 (13)0.0134 (13)0.0035 (10)0.0049 (11)0.0008 (11)
C70.0250 (15)0.0358 (17)0.0160 (13)0.0047 (12)0.0015 (11)0.0085 (12)
C80.0204 (14)0.0386 (17)0.0170 (14)0.0055 (12)0.0056 (11)0.0070 (12)
O30.0255 (11)0.0354 (12)0.0136 (9)0.0005 (9)0.0059 (8)0.0002 (8)
O40.0308 (11)0.0298 (11)0.0204 (10)0.0030 (9)0.0054 (9)0.0094 (9)
O50.0152 (10)0.0180 (10)0.0333 (12)0.0011 (7)0.0066 (8)0.0022 (8)
O60.0201 (10)0.0179 (10)0.0243 (11)0.0016 (7)0.0015 (8)0.0014 (8)
C90.0198 (15)0.0191 (14)0.0343 (18)0.0015 (10)0.0092 (13)0.0028 (12)
C100.037 (2)0.0258 (16)0.0329 (19)0.0035 (13)0.0009 (15)0.0016 (14)
Geometric parameters (Å, º) top
Er—O12.2724 (18)C4—C51.390 (4)
Er—O2i2.2203 (18)C4—H4A0.9300
Er—O3ii2.2888 (17)C5—C71.390 (4)
Er—O4iii2.3077 (18)C5—C61.505 (4)
Er—O52.4622 (18)C6—O31.258 (3)
Er—O5iv2.393 (2)C6—O41.258 (3)
Er—O62.5127 (18)C7—C81.379 (4)
Er—O6v2.4541 (19)C7—H7A0.9300
O1—C11.256 (3)C8—H8A0.9300
O2—C11.258 (3)O5—C91.260 (3)
C1—C21.502 (3)O6—C91.263 (3)
C2—C81.390 (4)C9—C101.520 (4)
C2—C31.391 (4)C10—C10vi1.518 (7)
C3—C41.381 (4)C10—H10A0.9700
C3—H3A0.9300C10—H10B0.9700
O2i—Er—O185.23 (7)C8—C2—C3119.4 (2)
O2i—Er—O3ii104.36 (7)C8—C2—C1120.6 (2)
O1—Er—O3ii152.30 (7)C3—C2—C1120.1 (2)
O2i—Er—O4iii75.71 (7)C4—C3—C2120.3 (3)
O1—Er—O4iii134.09 (7)C4—C3—H3A119.9
O3ii—Er—O4iii73.58 (8)C2—C3—H3A119.9
O2i—Er—O5iv80.09 (7)C3—C4—C5120.3 (3)
O1—Er—O5iv82.57 (7)C3—C4—H4A119.8
O3ii—Er—O5iv73.82 (7)C5—C4—H4A119.8
O4iii—Er—O5iv132.55 (7)C4—C5—C7119.3 (2)
O2i—Er—O6v103.93 (7)C4—C5—C6120.5 (2)
O1—Er—O6v74.80 (7)C7—C5—C6120.1 (2)
O3ii—Er—O6v125.86 (7)O3—C6—O4124.5 (2)
O4iii—Er—O6v70.09 (7)O3—C6—C5118.1 (2)
O5iv—Er—O6v156.49 (6)O4—C6—C5117.4 (2)
O2i—Er—O5165.67 (7)C8—C7—C5120.4 (3)
O1—Er—O598.03 (7)C8—C7—H7A119.8
O3ii—Er—O579.15 (7)C5—C7—H7A119.8
O4iii—Er—O592.31 (7)C7—C8—C2120.3 (3)
O5iv—Er—O5114.12 (5)C7—C8—H8A119.9
O6v—Er—O563.93 (6)C2—C8—H8A119.9
O2i—Er—O6142.36 (7)C6—O3—Ervii139.97 (17)
O1—Er—O679.50 (7)C6—O4—Erviii124.96 (17)
O3ii—Er—O677.26 (7)C9—O5—Erv150.21 (18)
O4iii—Er—O6137.47 (7)C9—O5—Er95.32 (17)
O5iv—Er—O664.02 (6)Erv—O5—Er112.84 (7)
O6v—Er—O6104.87 (6)C9—O6—Eriv129.64 (19)
O5—Er—O651.80 (6)C9—O6—Er92.84 (16)
O2i—Er—C9168.38 (8)Eriv—O6—Er109.06 (7)
O1—Er—C991.02 (9)O5—C9—O6119.0 (3)
O3ii—Er—C974.35 (8)O5—C9—C10120.5 (3)
O4iii—Er—C9114.32 (8)O6—C9—C10120.4 (3)
O5iv—Er—C988.52 (7)O5—C9—Er58.75 (14)
O6v—Er—C985.62 (7)O6—C9—Er61.06 (14)
O5—Er—C925.93 (7)C10—C9—Er169.8 (2)
O6—Er—C926.09 (7)C10vi—C10—C9105.5 (3)
C1—O1—Er135.55 (18)C10vi—C10—H10A110.6
C1—O2—Eri156.53 (18)C9—C10—H10A110.6
O1—C1—O2124.0 (2)C10vi—C10—H10B110.6
O1—C1—C2118.3 (2)C9—C10—H10B110.6
O2—C1—C2117.8 (2)H10A—C10—H10B108.8
Symmetry codes: (i) x+2, y+2, z+1; (ii) x+3/2, y+2, z1/2; (iii) x, y+3/2, z1/2; (iv) x+3/2, y+1/2, z; (v) x+3/2, y1/2, z; (vi) x+1, y+2, z+1; (vii) x+3/2, y+2, z+1/2; (viii) x, y+3/2, z+1/2.
 

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