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The pyromellitate tetraanion in the title polymeric complex, [Zn2(C10H2O8)(C12H8N2)2(H2O)2]n, uses only one O atom from each carboxyl­ate group to bind to one Zn atom, which is also chelated by the heterocycle; the fifth coordination site of the trigonal bipyramid around the Zn atom is occupied by a water mol­ecule. The ribbons are linked by hydrogen bonds into sheets. The pyromellitate tetranion lies on an inversion center.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805000711/bv6008sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805000711/bv6008Isup2.hkl
Contains datablock I

CCDC reference: 263551

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.040
  • wR factor = 0.105
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.490 0.844 Tmin' and Tmax expected: 0.584 0.839 RR' = 0.834 Please check that your absorption correction is appropriate. 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 PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.82 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1W1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.850(10) ...... 3.00 su-Rat O1W -H1# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.95(3), Rep 1.940(10) ...... 3.00 su-Rat H1# -O2 1.555 4.666
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 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 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 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[bis[aqua(1,10-phenanthroline)zinc(II)]-µ4-1,2,4,5- benzenetetracarboxylato] top
Crystal data top
C34H22N4O10Zn2F(000) = 788
Mr = 777.30Dx = 1.810 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 10914 reflections
a = 7.9612 (2) Åθ = 2.6–27.5°
b = 11.8020 (3) ŵ = 1.76 mm1
c = 15.3935 (4) ÅT = 295 K
β = 99.614 (1)°Block, colorless
V = 1426.03 (6) Å30.3 × 0.2 × 0.1 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3276 independent reflections
Radiation source: fine-focus sealed tube2830 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
ω scansθmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1010
Tmin = 0.490, Tmax = 0.844k = 1515
6341 measured reflectionsl = 1919
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0444P)2 + 0.7927P]
where P = (Fo2 + 2Fc2)/3
3276 reflections(Δ/σ)max = 0.001
234 parametersΔρmax = 0.67 e Å3
2 restraintsΔρmin = 0.62 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.08941 (3)0.58751 (3)0.25379 (2)0.0186 (1)
O10.2173 (2)0.5804 (2)0.1546 (1)0.0258 (4)
O20.3963 (2)0.4486 (2)0.2198 (1)0.0279 (4)
O30.6641 (2)0.6426 (2)0.2060 (1)0.0275 (4)
O40.8693 (2)0.5247 (2)0.1791 (1)0.0277 (4)
O1w0.0421 (3)0.7341 (2)0.2760 (2)0.0352 (5)
N10.0981 (3)0.4768 (2)0.3607 (1)0.0191 (4)
N20.2857 (3)0.6640 (2)0.3477 (1)0.0216 (4)
C10.2031 (3)0.5140 (2)0.4348 (2)0.0186 (5)
C20.0138 (3)0.3813 (3)0.3653 (2)0.0269 (6)
C30.0261 (4)0.3171 (2)0.4421 (2)0.0325 (6)
C40.1279 (4)0.3542 (3)0.5173 (2)0.0308 (6)
C50.2199 (3)0.4554 (3)0.5155 (2)0.0239 (5)
C60.3309 (4)0.5014 (3)0.5904 (2)0.0303 (6)
C70.4173 (4)0.5985 (3)0.5846 (2)0.0304 (7)
C80.4041 (3)0.6597 (2)0.5033 (2)0.0246 (5)
C90.4967 (4)0.7582 (3)0.4920 (2)0.0327 (6)
C100.4848 (4)0.8050 (3)0.4102 (2)0.0358 (7)
C110.3775 (4)0.7553 (3)0.3396 (2)0.0297 (6)
C120.2983 (3)0.6152 (2)0.4283 (2)0.0189 (5)
C130.3447 (3)0.5136 (2)0.1585 (1)0.0174 (5)
C140.4288 (3)0.5117 (2)0.0769 (1)0.0152 (4)
C150.6048 (3)0.5244 (2)0.0809 (1)0.0151 (4)
C160.6734 (3)0.5117 (2)0.0039 (1)0.0163 (5)
C170.7202 (3)0.5667 (2)0.1635 (2)0.0169 (5)
H1w10.009 (6)0.802 (2)0.277 (3)0.07 (1)*
H1w20.146 (2)0.727 (4)0.254 (2)0.06 (1)*
H20.05720.35560.31500.032*
H30.03420.24960.44230.039*
H40.13600.31270.56910.037*
H60.34340.46330.64400.036*
H70.48700.62660.63450.036*
H90.56580.79140.53990.039*
H100.54740.86940.40160.043*
H110.37040.78800.28410.036*
H160.79040.51900.00640.020*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0150 (2)0.0272 (2)0.0126 (2)0.0003 (1)0.0004 (1)0.0015 (1)
O10.020 (1)0.042 (1)0.016 (1)0.011 (1)0.003 (1)0.001 (1)
O20.034 (1)0.032 (1)0.018 (1)0.007 (1)0.004 (1)0.005 (1)
O30.020 (1)0.034 (1)0.026 (1)0.003 (1)0.003 (1)0.014 (1)
O40.016 (1)0.037 (1)0.026 (1)0.006 (1)0.009 (1)0.012 (1)
O1w0.022 (1)0.028 (1)0.051 (1)0.001 (1)0.006 (1)0.007 (1)
N10.017 (1)0.022 (1)0.018 (1)0.002 (1)0.002 (1)0.001 (1)
N20.020 (1)0.026 (1)0.019 (1)0.000 (1)0.001 (1)0.003 (1)
C10.018 (1)0.023 (1)0.015 (1)0.002 (1)0.003 (1)0.001 (1)
C20.026 (1)0.026 (1)0.030 (1)0.004 (1)0.007 (1)0.009 (1)
C30.036 (2)0.018 (1)0.046 (2)0.002 (1)0.015 (1)0.001 (1)
C40.035 (2)0.028 (2)0.032 (1)0.008 (1)0.013 (1)0.010 (1)
C50.024 (1)0.029 (2)0.019 (1)0.006 (1)0.004 (1)0.006 (1)
C60.033 (2)0.041 (2)0.015 (1)0.012 (1)0.000 (1)0.006 (1)
C70.030 (1)0.043 (2)0.015 (1)0.004 (1)0.007 (1)0.007 (1)
C80.020 (1)0.030 (2)0.022 (1)0.003 (1)0.002 (1)0.008 (1)
C90.026 (1)0.030 (2)0.038 (2)0.003 (1)0.007 (1)0.013 (1)
C100.029 (1)0.028 (2)0.049 (2)0.009 (1)0.001 (1)0.001 (1)
C110.026 (1)0.032 (2)0.030 (1)0.005 (1)0.000 (1)0.007 (1)
C120.015 (1)0.023 (1)0.018 (1)0.003 (1)0.001 (1)0.000 (1)
C130.015 (1)0.024 (1)0.012 (1)0.004 (1)0.001 (1)0.004 (1)
C140.013 (1)0.018 (1)0.015 (1)0.001 (1)0.001 (1)0.001 (1)
C150.013 (1)0.016 (1)0.014 (1)0.001 (1)0.003 (1)0.001 (1)
C160.011 (1)0.020 (1)0.017 (1)0.000 (1)0.001 (1)0.000 (1)
C170.013 (1)0.023 (1)0.013 (1)0.001 (1)0.001 (1)0.001 (1)
Geometric parameters (Å, º) top
Zn1—O11.973 (2)C8—C91.403 (4)
Zn1—O4i2.066 (2)C8—C121.412 (3)
Zn1—O1w2.080 (2)C9—C101.363 (5)
Zn1—N12.094 (2)C10—C111.395 (4)
Zn1—N22.142 (2)C13—C141.518 (3)
O1—C131.278 (3)C14—C16ii1.395 (3)
O2—C131.233 (3)C14—C151.400 (3)
O3—C171.235 (3)C15—C161.394 (3)
O4—C171.273 (3)C15—C171.524 (3)
N1—C21.320 (4)C16—C14ii1.395 (3)
N1—C11.369 (3)O1w—H1w10.85 (1)
N2—C111.320 (4)O1w—H1w20.84 (1)
N2—C121.357 (3)C2—H20.93
C1—C51.408 (3)C3—H30.93
C1—C121.427 (4)C4—H40.93
C2—C31.394 (4)C6—H60.93
C3—C41.368 (4)C7—H70.93
C4—C51.404 (4)C9—H90.93
C5—C61.438 (4)C10—H100.93
C6—C71.348 (4)C11—H110.93
C7—C81.433 (4)C16—H160.93
O1—Zn1—O4i93.1 (1)N2—C12—C1117.4 (2)
O1—Zn1—O1w120.1 (1)C8—C12—C1120.4 (2)
O1—Zn1—N1128.9 (1)O2—C13—O1125.5 (2)
O1—Zn1—N297.3 (1)O2—C13—C14119.2 (2)
O4i—Zn1—O1w89.3 (1)O1—C13—C14115.2 (2)
O4i—Zn1—N197.3 (1)C16ii—C14—C15119.3 (2)
O4i—Zn1—N2169.0 (1)C16ii—C14—C13117.9 (2)
O1w—Zn1—N1110.0 (1)C15—C14—C13122.6 (2)
O1w—Zn1—N282.5 (1)C16—C15—C14118.9 (2)
N1—Zn1—N278.9 (1)C16—C15—C17118.6 (2)
C13—O1—Zn1119.9 (2)C14—C15—C17122.0 (2)
C17—O4—Zn1iii130 (3)C14ii—C16—C15121.8 (2)
C2—N1—C1118.3 (2)O3—C17—O4126.3 (2)
C2—N1—Zn1128.7 (2)O3—C17—C15117.3 (2)
C1—N1—Zn1112.9 (2)O4—C17—C15116.3 (2)
C11—N2—C12118.4 (2)Zn1—O1w—H1w1129 (3)
C11—N2—Zn1129.3 (2)Zn1—O1w—H1w2109 (3)
C12—N2—Zn1111.9 (2)H1w1—O1w—H1w2113 (4)
N1—C1—C5122.1 (2)N1—C2—H2118.5
N1—C1—C12117.9 (2)C3—C2—H2118.5
C5—C1—C12120.0 (2)C4—C3—H3120.3
N1—C2—C3123.1 (3)C2—C3—H3120.3
C4—C3—C2119.4 (3)C3—C4—H4120.2
C3—C4—C5119.5 (3)C5—C4—H4120.2
C1—C5—C4117.5 (2)C7—C6—H6119.3
C1—C5—C6118.5 (3)C5—C6—H6119.3
C4—C5—C6123.9 (2)C6—C7—H7119.2
C7—C6—C5121.3 (2)C8—C7—H7119.2
C6—C7—C8121.5 (3)C10—C9—H9120.2
C9—C8—C12117.4 (2)C8—C9—H9120.2
C9—C8—C7124.2 (3)C9—C10—H10120.4
C12—C8—C7118.3 (3)C11—C10—H10120.4
C10—C9—C8119.6 (3)N2—C11—H11118.4
C9—C10—C11119.2 (3)C10—C11—H11118.4
N2—C11—C10123.2 (3)C14ii—C16—H16119.1
N2—C12—C8122.2 (2)C15—C16—H16119.1
O4i—Zn1—O1—C13115.3 (2)C6—C7—C8—C120.4 (4)
O1w—Zn1—O1—C13153.7 (2)C12—C8—C9—C101.6 (4)
N1—Zn1—O1—C1313.4 (2)C7—C8—C9—C10174.9 (3)
N2—Zn1—O1—C1368.2 (2)C8—C9—C10—C111.4 (5)
O1—Zn1—N1—C284.9 (2)C12—N2—C11—C101.1 (4)
O4i—Zn1—N1—C215.1 (2)Zn1—N2—C11—C10170.6 (2)
O1w—Zn1—N1—C2106.9 (2)C9—C10—C11—N20.0 (5)
N2—Zn1—N1—C2175.4 (2)C11—N2—C12—C80.8 (4)
O1—Zn1—N1—C197.3 (2)Zn1—N2—C12—C8172.2 (2)
O4i—Zn1—N1—C1162.8 (2)C11—N2—C12—C1177.5 (2)
O1w—Zn1—N1—C170.9 (2)Zn1—N2—C12—C19.4 (3)
N2—Zn1—N1—C16.8 (2)C9—C8—C12—N20.5 (4)
O1—Zn1—N2—C1150.8 (3)C7—C8—C12—N2176.2 (2)
O4i—Zn1—N2—C11110.0 (5)C9—C8—C12—C1178.8 (2)
O1w—Zn1—N2—C1168.7 (3)C7—C8—C12—C12.1 (4)
N1—Zn1—N2—C11179.2 (3)N1—C1—C12—N23.8 (3)
O1—Zn1—N2—C12137.1 (2)C5—C1—C12—N2175.7 (2)
O4i—Zn1—N2—C1262.1 (5)N1—C1—C12—C8177.8 (2)
O1w—Zn1—N2—C12103.4 (2)C5—C1—C12—C82.6 (4)
N1—Zn1—N2—C128.7 (2)Zn1—O1—C13—O21.6 (4)
C2—N1—C1—C51.7 (4)Zn1—O1—C13—C14177.6 (2)
Zn1—N1—C1—C5176.4 (2)O2—C13—C14—C16ii121.3 (3)
C2—N1—C1—C12177.8 (2)O1—C13—C14—C16ii54.9 (3)
Zn1—N1—C1—C124.0 (3)O2—C13—C14—C1554.0 (3)
C1—N1—C2—C30.3 (4)O1—C13—C14—C15129.7 (3)
Zn1—N1—C2—C3177.4 (2)C16ii—C14—C15—C160.9 (4)
N1—C2—C3—C41.0 (4)C13—C14—C15—C16174.4 (2)
C2—C3—C4—C50.9 (4)C16ii—C14—C15—C17170.9 (2)
N1—C1—C5—C41.7 (4)C13—C14—C15—C1713.8 (4)
C12—C1—C5—C4177.8 (2)C14—C15—C16—C14ii0.9 (4)
N1—C1—C5—C6179.0 (2)C17—C15—C16—C14ii171.2 (2)
C12—C1—C5—C61.5 (4)Zn1iii—O4—C17—O318.0 (4)
C3—C4—C5—C10.4 (4)Zn1iii—O4—C17—C15157.5 (2)
C3—C4—C5—C6179.6 (3)C16—C15—C17—O3133.4 (2)
C1—C5—C6—C70.2 (4)C14—C15—C17—O338.4 (3)
C4—C5—C6—C7179.5 (3)C16—C15—C17—O442.6 (3)
C5—C6—C7—C80.8 (4)C14—C15—C17—O4145.6 (2)
C6—C7—C8—C9176.8 (3)
Symmetry codes: (i) x1, y, z; (ii) x+1, y+1, z; (iii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O2iv0.85 (1)1.94 (1)2.781 (3)171 (4)
O1w—H1w2···O3i0.84 (1)1.86 (2)2.638 (3)153 (4)
Symmetry codes: (i) x1, y, z; (iv) x+1/2, y+1/2, z+1/2.
 

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