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In the title compound, [Pb(C8H4O4)]n, the PbII atoms adopt very asymmetric six- and seven-coordinate geometries due to their stereochemically active lone pairs. The isophthalate (benzene-1,3-dicarboxyl­ate) dianions bridge the Pb atoms into a three-dimensional framework. Aromatic π–π stacking and a possible Pb...π inter­action are also seen in this structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806031941/hb2092sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806031941/hb2092Isup2.hkl
Contains datablock I

CCDC reference: 624537

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.035
  • wR factor = 0.072
  • Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



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 ............ 0.50 Ratio PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.93 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.35 Ratio
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.932 Tmax scaled 0.531 Tmin scaled 0.068 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; 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, 1997); software used to prepare material for publication: SHELXTL.

Poly[µ-isophthalato-lead(II)] top
Crystal data top
[Pb(C8H4O4)]Z = 8
Mr = 371.30F(000) = 1328
Monoclinic, P21/nDx = 3.085 Mg m3
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 8.6132 (19) Åθ = 2.2–25.0°
b = 11.032 (2) ŵ = 21.08 mm1
c = 17.008 (4) ÅT = 293 K
β = 98.393 (3)°Needle, colourless
V = 1598.8 (6) Å30.26 × 0.03 × 0.03 mm
Data collection top
Bruker SMART CCD
diffractometer
2801 independent reflections
Radiation source: fine-focus sealed tube2376 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
ω scansθmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1010
Tmin = 0.073, Tmax = 0.570k = 1313
11038 measured reflectionsl = 2020
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + 2.3602P]
where P = (Fo2 + 2Fc2)/3
2801 reflections(Δ/σ)max = 0.001
235 parametersΔρmax = 1.34 e Å3
0 restraintsΔρmin = 1.77 e Å3
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
Pb10.14320 (5)0.04554 (3)0.17669 (2)0.02241 (12)
Pb20.42294 (4)0.09995 (3)0.37590 (2)0.02192 (12)
O80.5586 (8)0.3161 (5)0.5569 (4)0.0294 (16)
O70.7220 (9)0.4649 (6)0.5477 (4)0.0355 (18)
C160.6370 (12)0.3796 (7)0.5161 (6)0.024 (2)
O20.6620 (8)0.0066 (7)0.4843 (4)0.0381 (18)
O10.6662 (9)0.0249 (6)0.3560 (4)0.0388 (19)
C10.7193 (12)0.0181 (8)0.4233 (6)0.026 (2)
C20.8566 (11)0.1050 (8)0.4289 (6)0.023 (2)
C41.0186 (10)0.2357 (7)0.3619 (5)0.018 (2)
C30.9013 (11)0.1479 (8)0.3587 (6)0.022 (2)
H30.85340.11820.30990.027*
C70.9304 (11)0.1489 (8)0.5010 (5)0.025 (2)
H70.90050.12030.54800.030*
C51.0901 (12)0.2802 (8)0.4352 (5)0.029 (2)
H51.16600.34060.43760.035*
C61.0464 (13)0.2333 (9)0.5039 (6)0.037 (3)
H61.09700.25970.55300.044*
O31.0026 (8)0.2392 (5)0.2199 (4)0.0263 (15)
O41.1338 (9)0.3881 (6)0.2868 (4)0.0348 (18)
C81.0552 (10)0.2899 (8)0.2854 (5)0.021 (2)
O60.3471 (8)0.1909 (6)0.1938 (4)0.0305 (16)
O50.3277 (8)0.1052 (5)0.3101 (4)0.0233 (15)
C90.3892 (11)0.1794 (8)0.2677 (6)0.025 (2)
C100.5102 (11)0.2648 (8)0.3084 (5)0.019 (2)
C110.6049 (11)0.3321 (8)0.2655 (6)0.026 (2)
H110.59640.32250.21070.031*
C150.5231 (11)0.2789 (7)0.3899 (5)0.020 (2)
H150.46030.23270.41850.024*
C120.7122 (11)0.4137 (8)0.3042 (5)0.023 (2)
H120.77660.45830.27560.028*
C130.7231 (12)0.4286 (7)0.3861 (6)0.023 (2)
H130.79420.48400.41210.028*
C140.6282 (11)0.3611 (8)0.4294 (5)0.021 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pb10.0259 (2)0.0197 (2)0.0201 (2)0.00184 (15)0.00214 (16)0.00029 (14)
Pb20.0244 (2)0.0210 (2)0.0213 (2)0.00304 (15)0.00619 (16)0.00099 (14)
O80.043 (5)0.020 (4)0.024 (4)0.003 (3)0.004 (3)0.002 (3)
O70.046 (5)0.033 (4)0.023 (4)0.013 (3)0.011 (3)0.000 (3)
C160.032 (6)0.010 (5)0.029 (6)0.005 (4)0.002 (5)0.001 (4)
O20.033 (5)0.053 (5)0.032 (4)0.010 (4)0.018 (4)0.004 (4)
O10.039 (5)0.045 (5)0.035 (5)0.020 (4)0.017 (4)0.012 (4)
C10.026 (6)0.020 (5)0.036 (6)0.007 (4)0.018 (5)0.008 (4)
C20.022 (6)0.019 (5)0.028 (5)0.003 (4)0.005 (4)0.002 (4)
C40.016 (5)0.021 (5)0.016 (5)0.001 (4)0.002 (4)0.000 (4)
C30.021 (6)0.018 (5)0.027 (5)0.008 (4)0.002 (4)0.002 (4)
C70.017 (6)0.037 (6)0.020 (5)0.005 (4)0.001 (4)0.003 (4)
C50.037 (7)0.028 (6)0.020 (5)0.003 (5)0.004 (5)0.005 (4)
C60.041 (7)0.044 (7)0.021 (5)0.010 (5)0.011 (5)0.011 (5)
O30.037 (4)0.026 (4)0.016 (3)0.002 (3)0.005 (3)0.000 (3)
O40.037 (5)0.029 (4)0.042 (5)0.013 (3)0.020 (4)0.001 (3)
C80.010 (5)0.025 (5)0.027 (5)0.008 (4)0.001 (4)0.004 (4)
O60.030 (4)0.042 (4)0.017 (4)0.014 (3)0.005 (3)0.001 (3)
O50.026 (4)0.025 (4)0.018 (3)0.003 (3)0.001 (3)0.005 (3)
C90.023 (6)0.019 (5)0.030 (6)0.007 (4)0.000 (5)0.009 (4)
C100.014 (5)0.023 (5)0.017 (5)0.001 (4)0.002 (4)0.002 (4)
C110.030 (6)0.022 (5)0.026 (5)0.006 (4)0.004 (5)0.001 (4)
C150.018 (5)0.019 (5)0.020 (5)0.007 (4)0.006 (4)0.007 (4)
C120.023 (6)0.026 (5)0.021 (5)0.004 (4)0.004 (4)0.001 (4)
C130.027 (6)0.013 (5)0.027 (6)0.009 (4)0.002 (5)0.008 (4)
C140.026 (6)0.021 (5)0.015 (5)0.002 (4)0.004 (4)0.000 (4)
Geometric parameters (Å, º) top
Pb1—O62.365 (6)O2—Pb2v2.842 (7)
Pb1—O7i2.393 (7)C1—C21.514 (13)
Pb1—O8i2.565 (6)C2—C71.384 (13)
Pb1—O4ii2.597 (7)C2—C31.390 (13)
Pb1—O3iii2.614 (6)C4—C31.395 (12)
Pb1—O52.656 (6)C4—C51.396 (12)
Pb1—Pb2iv4.0337 (10)C4—C81.507 (12)
Pb1—Pb24.1807 (8)C3—H30.9300
Pb2—O12.323 (7)C7—C61.361 (13)
Pb2—O3ii2.553 (6)C7—H70.9300
Pb2—O52.604 (6)C5—C61.380 (13)
Pb2—O8v2.639 (6)C5—H50.9300
Pb2—O4ii2.741 (7)C6—H60.9300
Pb2—O22.756 (7)O3—Pb2viii2.553 (6)
Pb2—O2v2.842 (7)O3—Pb1ix2.614 (6)
Pb2—Pb1vi4.0337 (10)O4—Pb1viii2.597 (7)
C1—O11.261 (12)O4—Pb2viii2.741 (7)
C1—O21.243 (11)C8—Pb2viii3.031 (9)
C8—O31.269 (11)C9—C101.497 (12)
C8—O41.275 (10)C10—C151.383 (12)
C9—O51.257 (11)C10—C111.388 (12)
C9—O61.263 (10)C11—C121.385 (13)
C16—O71.263 (11)C11—H110.9300
C16—O81.251 (11)C15—C141.383 (12)
O8—Pb1vii2.565 (6)C15—H150.9300
O8—Pb2v2.639 (6)C12—C131.393 (12)
O7—Pb1vii2.393 (7)C12—H120.9300
C16—C141.481 (12)C13—C141.393 (13)
C16—Pb1vii2.846 (10)C13—H130.9300
O6—Pb1—O7i80.8 (2)C3—C2—C1118.2 (9)
O6—Pb1—O8i79.3 (2)C3—C4—C5120.1 (8)
O7i—Pb1—O8i52.1 (2)C3—C4—C8118.9 (8)
O6—Pb1—O4ii85.1 (2)C5—C4—C8120.7 (8)
O7i—Pb1—O4ii83.6 (2)C2—C3—C4119.5 (9)
O8i—Pb1—O4ii134.6 (2)C2—C3—H3120.3
O6—Pb1—O3iii77.1 (2)C4—C3—H3120.3
O7i—Pb1—O3iii120.2 (2)C6—C7—C2120.7 (9)
O8i—Pb1—O3iii69.34 (19)C6—C7—H7119.6
O4ii—Pb1—O3iii146.8 (2)C2—C7—H7119.6
O6—Pb1—O552.1 (2)C6—C5—C4119.0 (9)
O7i—Pb1—O5125.5 (2)C6—C5—H5120.5
O8i—Pb1—O5126.61 (19)C4—C5—H5120.5
O4ii—Pb1—O568.4 (2)C7—C6—C5121.0 (9)
O3iii—Pb1—O578.53 (19)C7—C6—H6119.5
Pb2iv—Pb1—Pb2126.726 (11)C5—C6—H6119.5
O1—Pb2—O3ii80.7 (2)C8—O3—Pb2viii99.4 (5)
O1—Pb2—O582.1 (2)C8—O3—Pb1ix119.1 (5)
O3ii—Pb2—O5115.00 (19)Pb2viii—O3—Pb1ix102.6 (2)
O1—Pb2—O8v112.7 (2)C8—O4—Pb1viii160.8 (6)
O3ii—Pb2—O8v69.11 (19)C8—O4—Pb2viii90.4 (5)
O5—Pb2—O8v165.2 (2)Pb1viii—O4—Pb2viii103.1 (2)
O1—Pb2—O4ii84.4 (2)O3—C8—O4120.7 (8)
O3ii—Pb2—O4ii49.22 (18)O3—C8—C4119.3 (8)
O5—Pb2—O4ii67.02 (19)O4—C8—C4119.9 (8)
O8v—Pb2—O4ii112.58 (19)O3—C8—Pb2viii56.2 (4)
O1—Pb2—O250.4 (2)O4—C8—Pb2viii64.8 (5)
O3ii—Pb2—O2117.0 (2)C4—C8—Pb2viii171.6 (6)
O5—Pb2—O296.9 (2)C9—O6—Pb198.9 (6)
O8v—Pb2—O293.2 (2)C9—O5—Pb2132.8 (6)
O4ii—Pb2—O2134.4 (2)C9—O5—Pb185.5 (5)
O1—Pb2—O2v108.8 (2)Pb2—O5—Pb1105.3 (2)
O3ii—Pb2—O2v160.1 (2)O5—C9—O6123.6 (9)
O5—Pb2—O2v84.1 (2)O5—C9—C10117.8 (8)
O8v—Pb2—O2v91.0 (2)O6—C9—C10118.4 (8)
O4ii—Pb2—O2v146.5 (2)O5—C9—Pb168.4 (5)
O2—Pb2—O2v62.9 (2)O6—C9—Pb155.1 (5)
Pb1vii—O8—Pb2v101.6 (2)C10—C9—Pb1171.9 (6)
O8—C16—O7120.5 (9)C15—C10—C11119.9 (9)
O8—C16—C14121.5 (8)C15—C10—C9118.9 (8)
O7—C16—C14117.9 (8)C11—C10—C9121.1 (8)
O8—C16—Pb1vii64.3 (5)C12—C11—C10120.1 (9)
O7—C16—Pb1vii56.5 (5)C12—C11—H11120.0
C14—C16—Pb1vii170.9 (6)C10—C11—H11120.0
C1—O2—Pb282.6 (6)C10—C15—C14120.8 (9)
C1—O2—Pb2v142.2 (6)C10—C15—H15119.6
Pb2—O2—Pb2v117.1 (2)C14—C15—H15119.6
C1—O1—Pb2102.6 (6)C11—C12—C13119.7 (9)
O2—C1—O1122.7 (9)C11—C12—H12120.2
O2—C1—C2119.2 (9)C13—C12—H12120.2
O1—C1—C2118.2 (8)C14—C13—C12120.4 (8)
O2—C1—Pb272.0 (6)C14—C13—H13119.8
O1—C1—Pb252.1 (5)C12—C13—H13119.8
C2—C1—Pb2163.3 (7)C15—C14—C13119.2 (8)
C7—C2—C3119.6 (9)C15—C14—C16120.6 (8)
C7—C2—C1122.0 (9)C13—C14—C16120.2 (8)
Pb1vii—O8—C16—O75.3 (9)C5—C4—C8—O410.3 (13)
Pb2v—O8—C16—O7101.8 (10)O7i—Pb1—O6—C9151.1 (6)
Pb1vii—O8—C16—C14172.0 (8)O8i—Pb1—O6—C9155.9 (6)
Pb2v—O8—C16—C1480.9 (12)O4ii—Pb1—O6—C966.8 (6)
Pb1vii—O7—C16—O85.8 (10)O3iii—Pb1—O6—C984.9 (5)
Pb1vii—O7—C16—C14171.6 (7)O5—Pb1—O6—C90.5 (5)
O1—Pb2—O2—C17.3 (5)O1—Pb2—O5—C919.3 (8)
O3ii—Pb2—O2—C156.3 (6)O3ii—Pb2—O5—C956.5 (8)
O5—Pb2—O2—C166.3 (6)O8v—Pb2—O5—C9159.5 (8)
O8v—Pb2—O2—C1124.5 (5)O4ii—Pb2—O5—C967.9 (8)
O4ii—Pb2—O2—C11.9 (7)O2—Pb2—O5—C967.6 (8)
O2v—Pb2—O2—C1146.0 (7)O2v—Pb2—O5—C9129.3 (8)
O1—Pb2—O2—Pb2v153.4 (4)O1—Pb2—O5—Pb1117.4 (3)
O3ii—Pb2—O2—Pb2v157.7 (2)O3ii—Pb2—O5—Pb141.6 (3)
O5—Pb2—O2—Pb2v79.7 (3)O8v—Pb2—O5—Pb161.4 (8)
O8v—Pb2—O2—Pb2v89.5 (3)O4ii—Pb2—O5—Pb130.2 (2)
O4ii—Pb2—O2—Pb2v144.1 (2)O2—Pb2—O5—Pb1165.7 (2)
O2v—Pb2—O2—Pb2v0.0O2v—Pb2—O5—Pb1132.6 (2)
O3ii—Pb2—O1—C1144.4 (6)O6—Pb1—O5—C90.5 (5)
O5—Pb2—O1—C198.5 (6)O7i—Pb1—O5—C937.0 (6)
O8v—Pb2—O1—C181.8 (6)O8i—Pb1—O5—C928.8 (6)
O4ii—Pb2—O1—C1166.0 (6)O4ii—Pb1—O5—C9101.5 (5)
O2—Pb2—O1—C17.4 (5)O3iii—Pb1—O5—C982.0 (5)
O2v—Pb2—O1—C117.6 (7)O6—Pb1—O5—Pb2132.7 (3)
Pb2—O2—C1—O112.4 (9)O7i—Pb1—O5—Pb296.2 (3)
Pb2v—O2—C1—O1138.1 (9)O8i—Pb1—O5—Pb2162.1 (2)
Pb2—O2—C1—C2166.4 (8)O4ii—Pb1—O5—Pb231.7 (2)
Pb2v—O2—C1—C240.7 (15)O3iii—Pb1—O5—Pb2144.7 (2)
Pb2—O1—C1—O215.1 (11)Pb2—O5—C9—O6105.8 (10)
Pb2—O1—C1—C2163.8 (7)Pb1—O5—C9—O60.8 (9)
O2—C1—C2—C76.5 (14)Pb2—O5—C9—C1079.0 (10)
O1—C1—C2—C7174.7 (9)Pb1—O5—C9—C10174.3 (7)
Pb2—C1—C2—C7135 (2)Pb1—O6—C9—O51.0 (10)
O2—C1—C2—C3168.9 (9)Pb1—O6—C9—C10174.2 (7)
O1—C1—C2—C39.9 (13)O6—Pb1—C9—O5179.1 (9)
Pb2—C1—C2—C340 (3)O7i—Pb1—C9—O5149.8 (5)
C7—C2—C3—C40.8 (13)O8i—Pb1—C9—O5156.6 (5)
C1—C2—C3—C4174.6 (8)O4ii—Pb1—C9—O570.2 (5)
C5—C4—C3—C20.1 (13)O3iii—Pb1—C9—O592.0 (5)
C8—C4—C3—C2174.3 (8)O5—C9—C10—C1515.0 (13)
C3—C2—C7—C60.1 (15)O6—C9—C10—C15160.4 (8)
C1—C2—C7—C6175.4 (9)O5—C9—C10—C11167.2 (8)
C3—C4—C5—C62.0 (14)O6—C9—C10—C1117.4 (13)
C8—C4—C5—C6176.1 (9)C15—C10—C11—C120.1 (14)
C2—C7—C6—C52.1 (16)C9—C10—C11—C12177.7 (8)
C4—C5—C6—C73.0 (16)C11—C10—C15—C140.9 (13)
Pb2viii—O3—C8—O46.0 (9)C9—C10—C15—C14177.0 (8)
Pb1ix—O3—C8—O4104.2 (8)C10—C11—C12—C130.7 (14)
Pb2viii—O3—C8—C4171.6 (6)C11—C12—C13—C140.8 (14)
Pb1ix—O3—C8—C478.2 (9)C10—C15—C14—C130.9 (14)
Pb1viii—O4—C8—O3129.3 (16)C10—C15—C14—C16177.5 (8)
Pb2viii—O4—C8—O35.5 (8)C12—C13—C14—C150.0 (14)
Pb1viii—O4—C8—C453 (2)C12—C13—C14—C16178.3 (8)
Pb2viii—O4—C8—C4172.1 (7)O8—C16—C14—C155.1 (14)
C3—C4—C8—O313.8 (12)O7—C16—C14—C15172.2 (9)
C5—C4—C8—O3172.1 (8)O8—C16—C14—C13176.5 (9)
C3—C4—C8—O4163.8 (8)O7—C16—C14—C136.1 (14)
Symmetry codes: (i) x1/2, y+1/2, z1/2; (ii) x+3/2, y1/2, z+1/2; (iii) x1, y, z; (iv) x+1/2, y+1/2, z+1/2; (v) x+1, y, z+1; (vi) x+1/2, y1/2, z+1/2; (vii) x+1/2, y+1/2, z+1/2; (viii) x+3/2, y+1/2, z+1/2; (ix) x+1, y, z.
 

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