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The crystal structure of the title complex, {[Zn(C10H8N2)(H2O)4](C9H6O5)·H2O}n, is built of infinite polymeric cationic {[Zn(4,4′-bipy)(H2O)4]2+}n chains (4,4′-bipy = 4,4′-bi­pyri­dine), 3-carboxyl­ato­phenoxy­acetate dianions (3-CPOA2−) and solvent water mol­ecules. Both symmetry-independent Zn atoms and 4,4′-bipy ligands occupy special positions on crystallographic inversion centres and form two symmetry-independent cationic chains stretching along the c axis of the crystal. Each of the two Zn atoms has an octahedral coordination environment formed by the O atoms of four water mol­ecules and the N atoms of two 4,4′-bipy ligands in trans positions with respect to each other. The 4,4′-bipy ligands perform a bridging function, linking together two adjacent Zn atoms in the chain. The shortest Zn...Zn separation within the chains is equal to the c translation [11.425 (2) Å]. The chains are further linked into a three-dimensional supra­molecular network via hydrogen-bonding and π–π stacking interactions, involving the dianion and the coordinated and uncoordinated water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031344/ya6230sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031344/ya6230Isup2.hkl
Contains datablock I

CCDC reference: 262245

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.040
  • wR factor = 0.089
  • Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.48 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.20 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 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[[[tetraaquazinc(II)]-µ-4,4'-bipyridine-κ2N:N'] 3-carboxylatophenoxyacetate monohydrate] top
Crystal data top
[Zn(C10H8N2)(H2O)4](C9H6O5)·H2OZ = 2
Mr = 505.79F(000) = 524
Triclinic, P1Dx = 1.568 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.3049 (8) ÅCell parameters from 10081 reflections
b = 11.1595 (15) Åθ = 3.9–27.5°
c = 11.4248 (18) ŵ = 1.20 mm1
α = 108.526 (5)°T = 293 K
β = 106.493 (8)°Prism, colourless
γ = 90.737 (6)°0.36 × 0.25 × 0.19 mm
V = 1071.6 (2) Å3
Data collection top
Rigaku RAXIS-RAPID
diffractometer
4885 independent reflections
Radiation source: fine-focus sealed tube3517 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 3.2°
ω scansh = 1112
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1413
Tmin = 0.671, Tmax = 0.803l = 1414
10614 measured reflections
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) = 0.089H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0418P)2 + 0.2994P]
where P = (Fo2 + 2Fc2)/3
4885 reflections(Δ/σ)max < 0.001
322 parametersΔρmax = 0.42 e Å3
15 restraintsΔρmin = 0.25 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.00000.50000.00000.02750 (11)
Zn20.50000.00000.00000.02771 (11)
N10.0041 (2)0.51270 (19)0.19148 (18)0.0285 (4)
N20.4973 (2)0.0076 (2)0.19073 (19)0.0321 (5)
O10.5581 (2)0.34708 (18)0.94939 (18)0.0423 (5)
O20.31193 (19)0.28059 (17)0.87091 (17)0.0391 (4)
O30.2996 (2)0.28290 (18)0.63768 (18)0.0422 (5)
O40.0626 (2)0.16958 (18)0.09313 (18)0.0417 (5)
O50.0674 (2)0.04630 (19)0.20931 (18)0.0468 (5)
O1W0.0475 (2)0.30184 (17)0.06451 (18)0.0424 (5)
O2W0.23530 (19)0.48312 (18)0.05795 (17)0.0355 (4)
O3W0.30601 (19)0.09452 (18)0.02016 (17)0.0340 (4)
O4W0.3641 (2)0.18020 (17)0.08314 (17)0.0354 (4)
O5W0.0068 (2)0.1589 (2)0.2946 (2)0.0518 (5)
C10.1190 (3)0.4549 (3)0.2080 (2)0.0343 (6)
C20.1221 (3)0.4479 (3)0.3255 (2)0.0365 (6)
C30.0014 (3)0.5043 (2)0.4360 (2)0.0272 (5)
C40.1167 (3)0.5671 (3)0.4192 (2)0.0408 (7)
C50.1112 (3)0.5688 (3)0.2976 (2)0.0403 (7)
C60.6224 (3)0.0430 (3)0.2920 (2)0.0411 (7)
C70.6282 (3)0.0421 (3)0.4133 (2)0.0413 (7)
C80.4998 (3)0.0019 (2)0.4356 (2)0.0294 (5)
C90.3691 (3)0.0341 (3)0.3302 (2)0.0349 (6)
C100.3730 (3)0.0292 (3)0.2119 (2)0.0362 (6)
C110.4331 (3)0.3190 (2)0.8615 (2)0.0322 (5)
C120.4364 (3)0.3372 (3)0.7365 (3)0.0374 (6)
C130.2895 (3)0.2807 (2)0.5145 (2)0.0335 (6)
C140.1592 (3)0.2151 (2)0.4189 (3)0.0325 (5)
C150.1347 (3)0.2086 (2)0.2917 (2)0.0306 (5)
C160.2431 (3)0.2679 (3)0.2596 (3)0.0396 (6)
C170.3753 (3)0.3287 (3)0.3546 (3)0.0472 (7)
C180.3996 (3)0.3367 (3)0.4821 (3)0.0420 (6)
C190.0074 (3)0.1361 (2)0.1897 (2)0.0318 (5)
H10.20230.41700.13590.041*
H20.20530.40520.33080.044*
H40.19990.60820.49010.049*
H50.19250.61130.28950.048*
H60.71050.06970.27980.049*
H70.71840.06850.48050.050*
H90.27950.06140.33950.042*
H100.28390.05290.14330.043*
H12A0.45200.42730.75010.045*
H12B0.51970.29760.71050.045*
H140.08740.17480.44040.039*
H160.22660.26660.17500.047*
H170.44960.36510.33240.057*
H180.48860.37900.54530.050*
H1W10.034 (4)0.266 (3)0.008 (2)0.064*
H1W20.030 (4)0.255 (2)0.1317 (17)0.064*
H2W10.296 (3)0.5419 (16)0.060 (3)0.053*
H2W20.257 (3)0.4119 (12)0.017 (3)0.053*
H3W10.314 (3)0.1576 (17)0.045 (3)0.051*
H3W20.227 (2)0.045 (2)0.070 (2)0.051*
H4W10.2736 (15)0.171 (3)0.085 (3)0.053*
H4W20.397 (3)0.232 (2)0.045 (3)0.053*
H5W10.089 (2)0.195 (3)0.292 (4)0.078*
H5W20.021 (3)0.0874 (18)0.284 (4)0.078*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0339 (2)0.0334 (2)0.0179 (2)0.00071 (16)0.00882 (16)0.01161 (17)
Zn20.0344 (2)0.0327 (2)0.0179 (2)0.00044 (16)0.00749 (16)0.01162 (17)
N10.0340 (11)0.0346 (12)0.0202 (11)0.0034 (9)0.0093 (8)0.0125 (9)
N20.0383 (12)0.0388 (13)0.0228 (11)0.0036 (9)0.0109 (9)0.0138 (9)
O10.0360 (10)0.0524 (12)0.0377 (11)0.0059 (8)0.0006 (8)0.0250 (9)
O20.0346 (10)0.0445 (11)0.0396 (11)0.0032 (8)0.0086 (8)0.0188 (9)
O30.0367 (10)0.0587 (13)0.0314 (10)0.0052 (9)0.0043 (8)0.0209 (9)
O40.0438 (11)0.0508 (12)0.0362 (11)0.0006 (8)0.0083 (8)0.0261 (9)
O50.0457 (11)0.0528 (12)0.0407 (11)0.0150 (9)0.0014 (8)0.0275 (10)
O1W0.0700 (13)0.0322 (10)0.0316 (11)0.0011 (9)0.0228 (10)0.0132 (8)
O2W0.0357 (10)0.0421 (11)0.0330 (10)0.0009 (8)0.0129 (8)0.0162 (9)
O3W0.0352 (10)0.0378 (11)0.0301 (10)0.0024 (8)0.0080 (7)0.0146 (8)
O4W0.0360 (10)0.0368 (11)0.0329 (10)0.0012 (8)0.0046 (8)0.0163 (8)
O5W0.0465 (12)0.0516 (13)0.0595 (14)0.0055 (10)0.0121 (10)0.0250 (11)
C10.0362 (14)0.0443 (16)0.0204 (13)0.0062 (11)0.0044 (10)0.0122 (11)
C20.0359 (14)0.0510 (17)0.0261 (14)0.0053 (12)0.0086 (11)0.0186 (12)
C30.0362 (13)0.0298 (13)0.0193 (13)0.0043 (10)0.0104 (10)0.0114 (10)
C40.0393 (15)0.0569 (18)0.0225 (14)0.0123 (13)0.0050 (11)0.0128 (12)
C50.0388 (15)0.0567 (18)0.0272 (14)0.0111 (12)0.0103 (11)0.0169 (13)
C60.0356 (15)0.0644 (19)0.0282 (15)0.0037 (13)0.0130 (12)0.0194 (13)
C70.0341 (15)0.069 (2)0.0226 (14)0.0027 (13)0.0056 (11)0.0203 (13)
C80.0344 (13)0.0355 (14)0.0223 (13)0.0076 (10)0.0118 (11)0.0118 (11)
C90.0322 (14)0.0502 (17)0.0267 (14)0.0022 (11)0.0117 (11)0.0163 (12)
C100.0361 (14)0.0515 (17)0.0233 (14)0.0018 (12)0.0077 (11)0.0172 (12)
C110.0354 (14)0.0276 (13)0.0348 (14)0.0029 (10)0.0084 (11)0.0140 (11)
C120.0295 (13)0.0466 (16)0.0358 (15)0.0027 (11)0.0032 (11)0.0195 (13)
C130.0354 (14)0.0363 (15)0.0307 (14)0.0035 (10)0.0098 (11)0.0139 (11)
C140.0302 (13)0.0368 (14)0.0356 (14)0.0031 (10)0.0120 (10)0.0175 (11)
C150.0316 (13)0.0291 (13)0.0322 (14)0.0070 (10)0.0102 (10)0.0112 (11)
C160.0457 (16)0.0431 (16)0.0329 (14)0.0009 (12)0.0150 (12)0.0142 (12)
C170.0409 (16)0.0585 (19)0.0432 (17)0.0120 (13)0.0153 (13)0.0167 (14)
C180.0370 (15)0.0473 (17)0.0388 (16)0.0054 (12)0.0076 (11)0.0144 (13)
C190.0339 (14)0.0344 (14)0.0300 (14)0.0045 (10)0.0107 (10)0.0140 (11)
Geometric parameters (Å, º) top
Zn1—N12.1582 (18)C1—C21.378 (3)
Zn1—O1W2.0935 (18)C1—H10.9300
Zn1—O2W2.1294 (17)C2—C31.386 (3)
Zn2—N22.1610 (19)C2—H20.9300
Zn2—O3W2.0955 (17)C3—C3iii1.488 (4)
Zn2—O4W2.1408 (17)C3—C41.386 (3)
O1—C111.259 (3)C4—C51.382 (3)
O2—C111.246 (3)C4—H40.9300
O4—C191.252 (3)C5—H50.9300
O5—C191.251 (3)C6—C71.375 (3)
Zn1—N1i2.1582 (18)C6—H60.9300
Zn1—O1Wi2.0935 (18)C7—C81.388 (3)
Zn1—O2Wi2.1294 (17)C7—H70.9300
Zn2—N2ii2.1610 (19)C8—C8iv1.484 (4)
Zn2—O3Wii2.0955 (17)C8—C91.392 (3)
Zn2—O4Wii2.1408 (17)C9—C101.380 (3)
N1—C11.330 (3)C9—H90.9300
N1—C51.333 (3)C10—H100.9300
N2—C61.335 (3)C11—C121.514 (3)
N2—C101.333 (3)C12—H12A0.9700
O3—C121.411 (3)C12—H12B0.9700
O3—C131.376 (3)C13—C141.384 (4)
O1W—H1W10.84 (3)C13—C181.386 (3)
O1W—H1W20.84 (3)C14—C151.384 (3)
O2W—H2W10.85 (3)C14—H140.9300
O2W—H2W20.84 (2)C15—C161.391 (3)
O3W—H3W10.85 (2)C15—C191.503 (3)
O3W—H3W20.85 (2)C16—C171.380 (4)
O4W—H4W10.85 (3)C16—H160.9300
O4W—H4W20.84 (3)C17—C181.382 (4)
O5W—H5W10.85 (3)C17—H170.9300
O5W—H5W20.85 (3)C18—H180.9300
N1i—Zn1—N1180.00 (11)O4Wii—Zn2—N2ii90.17 (7)
N2—Zn2—N2ii180.00 (11)O4W—Zn2—N2ii89.83 (7)
O1Wi—Zn1—N189.08 (7)C1—N1—Zn1120.80 (16)
O1W—Zn1—N190.92 (7)C1—N1—C5116.2 (2)
O1Wi—Zn1—O1W180.0C1—C2—C3120.2 (2)
O1Wi—Zn1—O2W89.79 (8)C1—C2—H2119.9
O1W—Zn1—O2W90.21 (8)C2—C1—H1118.0
O2W—Zn1—N188.97 (7)C2—C3—C3iii121.8 (3)
O2Wi—Zn1—N191.03 (7)C3—C2—H2119.9
O2W—Zn1—O2Wi180.00 (3)C3—C4—H4119.9
O3W—Zn2—N289.68 (7)C4—C3—C2115.9 (2)
O3Wii—Zn2—N290.32 (7)C4—C3—C3iii122.3 (3)
O3W—Zn2—O3Wii180.00 (10)C4—C5—H5118.2
O3W—Zn2—O4W90.62 (7)C5—N1—Zn1122.77 (16)
O3Wii—Zn2—O4W89.38 (7)C5—C4—C3120.3 (2)
O4Wii—Zn2—N289.83 (7)C5—C4—H4119.9
O4W—Zn2—N290.17 (7)C6—N2—Zn2121.50 (16)
O4Wii—Zn2—O4W180.00 (6)C6—C7—C8120.1 (2)
Zn1—O1W—H1W1118 (2)C6—C7—H7119.9
Zn1—O1W—H1W2122 (2)C7—C6—H6118.2
Zn1—O2W—H2W1118.3 (19)C7—C8—C8iv122.3 (3)
Zn1—O2W—H2W2112.7 (19)C7—C8—C9116.2 (2)
Zn2—O3W—H3W1112.8 (19)C8—C7—H7119.9
Zn2—O3W—H3W2112.7 (19)C8—C9—H9120.1
Zn2—O4W—H4W1111 (2)C9—C8—C8iv121.5 (3)
Zn2—O4W—H4W2113 (2)C9—C10—H10118.2
N1—C1—C2123.9 (2)C10—N2—Zn2121.82 (16)
N1—C1—H1118.0C10—N2—C6116.6 (2)
N1—C5—C4123.5 (2)C10—C9—C8119.9 (2)
N1—C5—H5118.2C10—C9—H9120.1
N2—C6—C7123.6 (2)C11—C12—H12A109.6
N2—C6—H6118.2C11—C12—H12B109.6
N2—C10—C9123.6 (2)C13—O3—C12117.76 (19)
N2—C10—H10118.2C13—C14—H14119.6
O1—C11—C12114.7 (2)C13—C18—H18120.4
O2—C11—O1125.7 (2)C14—C13—C18119.9 (2)
O2—C11—C12119.6 (2)C14—C15—C16119.5 (2)
O3—C12—C11110.4 (2)C14—C15—C19119.6 (2)
O3—C12—H12A109.6C15—C14—C13120.7 (2)
O3—C12—H12B109.6C15—C14—H14119.6
O3—C13—C14115.4 (2)C15—C16—H16120.4
O3—C13—C18124.7 (2)C16—C15—C19120.9 (2)
O4—C19—C15119.8 (2)C16—C17—C18121.4 (2)
O5—C19—O4123.2 (2)C16—C17—H17119.3
O5—C19—C15117.0 (2)C17—C16—C15119.3 (2)
O1Wi—Zn1—O2Wi90.21 (8)C17—C16—H16120.4
O1W—Zn1—O2Wi89.79 (8)C17—C18—C13119.1 (2)
O1Wi—Zn1—N1i90.92 (7)C17—C18—H18120.4
O1W—Zn1—N1i89.08 (7)C18—C17—H17119.3
O2W—Zn1—N1i91.03 (7)H1W1—O1W—H1W2111.3 (16)
O2Wi—Zn1—N1i88.97 (7)H2W1—O2W—H2W2109.4 (15)
O3W—Zn2—N2ii90.32 (7)H3W1—O3W—H3W2109.8 (15)
O3Wii—Zn2—N2ii89.68 (7)H4W1—O4W—H4W2109.8 (15)
O3W—Zn2—O4Wii89.38 (7)H5W1—O5W—H5W2109.5 (16)
O3Wii—Zn2—O4Wii90.62 (7)H12A—C12—H12B108.1
Zn1—N1—C1—C2173.0 (2)C1—C2—C3—C40.8 (4)
Zn1—N1—C5—C4173.5 (2)C2—C3—C4—C51.3 (4)
Zn2—N2—C6—C7176.0 (2)C3iii—C3—C4—C5177.8 (3)
Zn2—N2—C10—C9175.4 (2)C3—C4—C5—N10.3 (5)
N1—C1—C2—C30.8 (4)C5—N1—C1—C21.7 (4)
N2—C6—C7—C80.5 (5)C6—N2—C10—C91.1 (4)
O1—C11—C12—O3169.7 (2)C6—C7—C8—C8iv179.4 (3)
O2—C11—C12—O311.3 (3)C6—C7—C8—C90.9 (4)
O3—C13—C14—C15178.6 (2)C7—C8—C9—C100.3 (4)
O3—C13—C18—C17179.4 (3)C8iv—C8—C9—C10180.0 (3)
O1Wi—Zn1—N1—C1129.8 (2)C8—C9—C10—N20.7 (4)
O1W—Zn1—N1—C150.2 (2)C10—N2—C6—C70.5 (4)
O1Wi—Zn1—N1—C555.8 (2)C12—O3—C13—C14173.7 (2)
O1W—Zn1—N1—C5124.2 (2)C12—O3—C13—C185.2 (4)
O2W—Zn1—N1—C1140.4 (2)C13—O3—C12—C11174.0 (2)
O2Wi—Zn1—N1—C139.6 (2)C13—C14—C15—C160.6 (4)
O2W—Zn1—N1—C534.0 (2)C13—C14—C15—C19179.7 (2)
O2Wi—Zn1—N1—C5146.0 (2)C14—C13—C18—C171.8 (4)
O3W—Zn2—N2—C6133.9 (2)C14—C15—C16—C172.1 (4)
O3Wii—Zn2—N2—C646.1 (2)C14—C15—C19—O4150.2 (2)
O3W—Zn2—N2—C1049.7 (2)C14—C15—C19—O527.5 (3)
O3Wii—Zn2—N2—C10130.3 (2)C15—C16—C17—C182.8 (4)
O4Wii—Zn2—N2—C644.5 (2)C16—C17—C18—C130.9 (4)
O4W—Zn2—N2—C6135.5 (2)C16—C15—C19—O430.7 (4)
O4Wii—Zn2—N2—C10139.1 (2)C16—C15—C19—O5151.6 (3)
O4W—Zn2—N2—C1040.9 (2)C18—C13—C14—C152.5 (4)
C1—N1—C5—C41.2 (4)C19—C15—C16—C17177.1 (3)
C1—C2—C3—C3iii178.3 (3)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y, z; (iii) x, y+1, z+1; (iv) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O40.84 (3)1.88 (3)2.696 (2)164 (3)
O1W—H1W2···O5W0.84 (3)1.96 (3)2.797 (3)175 (3)
O2W—H2W1···O1v0.85 (3)1.87 (3)2.719 (2)172 (2)
O2W—H2W2···O2vi0.84 (2)2.03 (3)2.832 (3)157 (3)
O3W—H3W1···O2vi0.85 (2)1.91 (3)2.746 (2)170 (3)
O3W—H3W2···O5vii0.85 (2)1.83 (3)2.664 (3)165 (3)
O4W—H4W1···O4vii0.85 (3)1.94 (3)2.781 (3)174 (3)
O4W—H4W2···O1iv0.84 (3)1.91 (3)2.746 (3)171 (2)
O5W—H5W1···O2vi0.85 (3)2.31 (3)2.949 (3)133 (3)
O5W—H5W2···O5vii0.85 (3)1.94 (3)2.766 (3)164 (4)
Symmetry codes: (iv) x+1, y, z+1; (v) x+1, y+1, z+1; (vi) x, y, z1; (vii) x, y, z.
 

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