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In the title coordination polymer, [Zn(C9H6O5)(C8H12N2)]n, the ZnII atom is surrounded by two chelating 3-carboxyl­atophenoxy­acetate (3-CPOA) dianions and one 1,10-phenanthroline (phen) ligand. Adjacent ZnII atoms are bridged by 3-CPOA to form a zigzag chain structure. The polymeric chains are connected via π–π stacking inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805035750/xu6077sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805035750/xu6077Isup2.hkl
Contains datablock I

CCDC reference: 256885

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.034
  • wR factor = 0.088
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

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Alert level C PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.14 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 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 1 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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[[(1,10-phenanthroline-κ2N,N')zinc(II)]-µ-3- carboxylatophenoxyacetato-κ2O,O':κ2O'',O'''] top
Crystal data top
[Zn(C9H6O5)(C8H12N2)]F(000) = 896
Mr = 439.73Dx = 1.630 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 15325 reflections
a = 7.6164 (15) Åθ = 3.0–27.5°
b = 15.542 (3) ŵ = 1.41 mm1
c = 15.186 (3) ÅT = 295 K
β = 94.60 (3)°Prism, colorless
V = 1791.8 (6) Å30.37 × 0.24 × 0.19 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
4085 independent reflections
Radiation source: fine-focus sealed tube3241 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 99
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 2020
Tmin = 0.624, Tmax = 0.775l = 1919
17147 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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.088H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0468P)2 + 0.3474P]
where P = (Fo2 + 2Fc2)/3
4085 reflections(Δ/σ)max = 0.001
262 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = 0.19 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.72774 (3)0.167873 (15)0.660579 (15)0.04261 (10)
O10.7047 (2)0.32590 (10)0.66007 (12)0.0569 (4)
O20.4961 (2)0.22907 (9)0.64081 (11)0.0511 (4)
O30.3637 (2)0.60832 (10)0.59409 (12)0.0644 (5)
O40.5511 (2)0.66050 (11)0.75065 (11)0.0628 (5)
O50.7980 (3)0.63536 (15)0.69337 (13)0.0806 (6)
N10.8197 (2)0.17276 (10)0.53422 (11)0.0389 (4)
N20.6913 (2)0.03875 (11)0.62042 (11)0.0403 (4)
C10.8804 (3)0.23990 (14)0.49221 (15)0.0492 (5)
C20.9360 (3)0.23427 (16)0.40784 (16)0.0579 (6)
C30.9261 (3)0.15744 (17)0.36500 (15)0.0549 (6)
C40.8588 (3)0.08464 (14)0.40578 (13)0.0430 (5)
C50.8403 (3)0.00179 (16)0.36500 (15)0.0519 (5)
C60.7742 (3)0.06482 (15)0.40754 (15)0.0516 (5)
C70.7216 (3)0.05586 (13)0.49553 (15)0.0437 (5)
C80.6546 (3)0.12345 (15)0.54405 (18)0.0555 (6)
C90.6115 (3)0.10942 (15)0.62797 (18)0.0581 (6)
C100.6306 (3)0.02705 (15)0.66462 (15)0.0501 (5)
C110.7384 (2)0.02465 (12)0.53764 (13)0.0363 (4)
C120.8075 (2)0.09603 (12)0.49157 (12)0.0355 (4)
C130.5474 (3)0.30644 (13)0.64579 (13)0.0410 (4)
C140.4079 (3)0.37551 (12)0.63429 (12)0.0373 (4)
C150.2313 (3)0.35438 (15)0.63704 (16)0.0480 (5)
C160.1055 (3)0.41841 (16)0.62768 (18)0.0602 (6)
C170.1536 (3)0.50241 (16)0.61370 (17)0.0598 (6)
C180.3307 (3)0.52352 (13)0.61017 (14)0.0466 (5)
C190.4584 (3)0.46022 (13)0.62220 (13)0.0400 (4)
C200.5407 (4)0.63428 (16)0.59473 (15)0.0620 (7)
C210.6348 (4)0.64308 (14)0.68622 (15)0.0531 (6)
H10.88580.29300.52060.059*
H20.97970.28260.38080.070*
H30.96400.15300.30850.066*
H50.87470.00590.30810.062*
H60.76220.11790.37940.062*
H80.63980.17780.51890.067*
H90.56940.15430.66090.070*
H100.59970.01810.72190.060*
H150.19800.29750.64510.058*
H160.01270.40470.63080.072*
H170.06790.54500.60660.072*
H190.57710.47440.62220.048*
H20A0.54520.68920.56470.074*
H20B0.60370.59280.56150.074*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.05203 (16)0.04205 (15)0.03411 (14)0.00620 (11)0.00573 (10)0.00054 (10)
O10.0465 (9)0.0530 (10)0.0702 (12)0.0057 (7)0.0011 (8)0.0108 (8)
O20.0593 (9)0.0323 (7)0.0626 (10)0.0038 (7)0.0097 (8)0.0003 (7)
O30.0846 (12)0.0353 (8)0.0684 (11)0.0007 (8)0.0242 (9)0.0044 (7)
O40.0806 (12)0.0638 (11)0.0429 (9)0.0033 (9)0.0024 (9)0.0043 (8)
O50.0769 (13)0.1049 (16)0.0601 (12)0.0351 (12)0.0070 (10)0.0136 (11)
N10.0455 (9)0.0360 (8)0.0354 (8)0.0007 (7)0.0056 (7)0.0011 (7)
N20.0412 (9)0.0391 (9)0.0409 (9)0.0018 (7)0.0055 (7)0.0048 (7)
C10.0579 (13)0.0411 (12)0.0495 (12)0.0029 (10)0.0092 (10)0.0048 (9)
C20.0668 (15)0.0567 (15)0.0521 (14)0.0076 (12)0.0159 (12)0.0136 (11)
C30.0554 (13)0.0740 (17)0.0368 (11)0.0017 (12)0.0130 (10)0.0064 (11)
C40.0381 (10)0.0555 (13)0.0357 (10)0.0025 (9)0.0045 (8)0.0028 (9)
C50.0471 (11)0.0667 (15)0.0420 (11)0.0039 (11)0.0043 (9)0.0178 (11)
C60.0489 (12)0.0505 (13)0.0545 (13)0.0048 (10)0.0010 (10)0.0189 (11)
C70.0367 (10)0.0387 (10)0.0548 (13)0.0025 (8)0.0014 (9)0.0033 (9)
C80.0542 (13)0.0394 (12)0.0720 (16)0.0014 (10)0.0002 (12)0.0012 (11)
C90.0579 (13)0.0439 (13)0.0721 (17)0.0077 (11)0.0024 (12)0.0162 (12)
C100.0529 (12)0.0499 (13)0.0483 (12)0.0019 (10)0.0086 (10)0.0107 (10)
C110.0305 (9)0.0384 (10)0.0396 (10)0.0036 (7)0.0002 (8)0.0007 (8)
C120.0315 (9)0.0408 (10)0.0341 (9)0.0032 (8)0.0019 (8)0.0002 (8)
C130.0532 (12)0.0408 (11)0.0294 (9)0.0053 (9)0.0061 (9)0.0054 (8)
C140.0453 (10)0.0358 (10)0.0305 (9)0.0016 (8)0.0016 (8)0.0052 (8)
C150.0491 (12)0.0403 (11)0.0547 (13)0.0041 (9)0.0045 (10)0.0082 (9)
C160.0419 (11)0.0574 (14)0.0807 (17)0.0005 (11)0.0003 (12)0.0196 (13)
C170.0526 (13)0.0495 (13)0.0742 (17)0.0131 (11)0.0141 (12)0.0132 (12)
C180.0623 (13)0.0344 (10)0.0407 (11)0.0009 (10)0.0114 (10)0.0048 (8)
C190.0461 (11)0.0396 (10)0.0338 (10)0.0032 (9)0.0001 (8)0.0031 (8)
C200.105 (2)0.0408 (12)0.0390 (12)0.0176 (13)0.0043 (13)0.0074 (10)
C210.0768 (17)0.0392 (11)0.0423 (12)0.0216 (11)0.0018 (12)0.0079 (9)
Geometric parameters (Å, º) top
Zn1—O12.4622 (17)C5—C61.340 (3)
Zn1—O22.0053 (16)C5—H50.9300
Zn1—O4i2.0745 (19)C6—C71.432 (3)
Zn1—O5i2.298 (2)C6—H60.9300
Zn1—N12.0962 (18)C7—C81.403 (3)
Zn1—N22.1093 (17)C7—C111.406 (3)
O1—C131.237 (3)C8—C91.359 (4)
O2—C131.265 (2)C8—H80.9300
O4—C211.240 (3)C9—C101.399 (3)
O5—C211.245 (3)C9—H90.9300
Zn1—C132.554 (2)C10—H100.9300
Zn1—C21i2.503 (2)C11—C121.434 (3)
O3—C181.367 (3)C13—C141.511 (3)
O3—C201.406 (3)C14—C191.388 (3)
O4—Zn1ii2.0745 (18)C14—C151.388 (3)
O5—Zn1ii2.298 (2)C15—C161.381 (3)
N1—C11.325 (3)C15—H150.9300
N2—C101.326 (3)C16—C171.377 (3)
N2—C111.352 (3)C16—H160.9300
N1—C121.357 (2)C17—C181.393 (3)
C1—C21.384 (3)C17—H170.9300
C1—H10.9300C18—C191.386 (3)
C2—C31.359 (3)C19—H190.9300
C2—H20.9300C20—C211.518 (3)
C3—C41.406 (3)C20—H20A0.9700
C3—H30.9300C20—H20B0.9700
C4—C51.431 (3)C21—Zn1ii2.503 (2)
C4—C121.401 (3)
O2—Zn1—O157.64 (5)C3—C2—C1119.3 (2)
O2—Zn1—O4i141.46 (7)C3—C2—H2120.4
O2—Zn1—O5i96.12 (7)C3—C4—C5124.1 (2)
O2—Zn1—N1101.55 (7)C4—C12—C11119.78 (18)
O2—Zn1—N2108.32 (6)C4—C3—H3119.9
O4i—Zn1—O196.38 (6)C4—C5—H5119.5
O4i—Zn1—O5i59.23 (8)C5—C6—C7121.3 (2)
O4i—Zn1—N1106.46 (7)C5—C6—H6119.4
O4i—Zn1—N2102.50 (7)C6—C5—C4121.0 (2)
O5i—Zn1—O1102.17 (7)C6—C5—H5119.5
N1—Zn1—O189.43 (6)C7—C6—H6119.4
N1—Zn1—O5i162.17 (7)C7—C8—H8120.1
N1—Zn1—N279.38 (6)C7—C11—C12119.33 (18)
N2—Zn1—O1160.12 (6)C8—C7—C11116.8 (2)
N2—Zn1—O5i92.89 (7)C8—C7—C6123.9 (2)
O1—Zn1—C1328.48 (6)C8—C9—C10119.6 (2)
O1—Zn1—C21i100.42 (6)C8—C9—H9120.2
O1—C13—C14120.57 (19)C9—C8—C7119.9 (2)
O1—C13—O2122.2 (2)C9—C8—H8120.1
O1—C13—Zn171.62 (12)C9—C10—H10118.9
O2—Zn1—C1329.16 (6)C10—N2—Zn1129.07 (15)
O2—Zn1—C21i120.62 (8)C10—N2—C11118.33 (18)
O2—C13—C14117.22 (19)C10—C9—H9120.2
O2—C13—Zn150.58 (10)C11—N2—Zn1112.60 (12)
O3—C18—C17115.2 (2)C11—C7—C6119.26 (19)
O3—C18—C19124.8 (2)C12—N1—Zn1112.96 (12)
O3—C20—C21114.5 (2)C12—C4—C3116.5 (2)
O3—C20—H20A108.6C12—C4—C5119.4 (2)
O3—C20—H20B108.6C13—O1—Zn179.90 (12)
O4i—Zn1—C13120.43 (7)C13—O2—Zn1100.26 (13)
O4i—Zn1—C21i29.58 (8)C14—C13—Zn1167.80 (15)
O4—C21—Zn1ii55.68 (12)C14—C15—H15120.3
O4—C21—O5121.7 (2)C14—C19—H19120.3
O4—C21—C20120.5 (3)C15—C14—C13120.18 (19)
O5i—Zn1—C13100.57 (7)C15—C16—H16119.7
O5i—Zn1—C21i29.66 (8)C16—C15—C14119.5 (2)
O5—C21—Zn1ii66.02 (14)C16—C15—H15120.3
O5—C21—C20117.8 (2)C16—C17—C18120.0 (2)
N1—Zn1—C1396.07 (6)C16—C17—H17120.0
N1—Zn1—C21i135.31 (8)C17—C16—C15120.6 (2)
N1—C1—C2122.7 (2)C17—C16—H16119.7
N1—C1—H1118.6C18—O3—C20117.73 (19)
N1—C12—C11117.43 (17)C18—C17—H17120.0
N1—C12—C4122.78 (18)C18—C19—C14119.44 (19)
N2—Zn1—C13136.01 (7)C18—C19—H19120.3
N2—Zn1—C21i99.08 (7)C19—C14—C13119.28 (18)
N2—C10—C9122.3 (2)C19—C14—C15120.54 (19)
N2—C10—H10118.9C19—C18—C17120.0 (2)
N2—C11—C12117.60 (17)C20—C21—Zn1ii175.1 (2)
N2—C11—C7123.07 (18)C21i—Zn1—C13113.16 (7)
C1—N1—Zn1128.62 (14)C21—O4—Zn1ii94.74 (16)
C1—N1—C12118.38 (18)C21—O5—Zn1ii84.32 (16)
C1—C2—H2120.4C21—C20—H20A108.6
C2—C1—H1118.6C21—C20—H20B108.6
C2—C3—C4120.3 (2)H20A—C20—H20B107.6
C2—C3—H3119.9
O2—Zn1—O1—C130.20 (12)C6—C7—C11—N2179.77 (18)
O4i—Zn1—O1—C13149.61 (13)C8—C7—C11—C12179.47 (18)
N1—Zn1—O1—C13103.89 (13)C6—C7—C11—C120.1 (3)
N2—Zn1—O1—C1348.6 (2)C1—N1—C12—C41.0 (3)
O5i—Zn1—O1—C1389.77 (13)Zn1—N1—C12—C4179.02 (14)
C21i—Zn1—O1—C13119.98 (14)C1—N1—C12—C11178.83 (18)
O4i—Zn1—O2—C1354.44 (17)Zn1—N1—C12—C110.8 (2)
N1—Zn1—O2—C1381.67 (13)C3—C4—C12—N10.4 (3)
N2—Zn1—O2—C13164.17 (12)C5—C4—C12—N1179.41 (18)
O5i—Zn1—O2—C13100.73 (14)C3—C4—C12—C11179.73 (18)
O1—Zn1—O2—C130.19 (12)C5—C4—C12—C110.4 (3)
C21i—Zn1—O2—C1382.94 (15)N2—C11—C12—N10.4 (2)
O2—Zn1—N1—C172.21 (19)C7—C11—C12—N1179.28 (16)
O4i—Zn1—N1—C181.02 (19)N2—C11—C12—C4179.73 (16)
N2—Zn1—N1—C1179.0 (2)C7—C11—C12—C40.6 (3)
O5i—Zn1—N1—C1115.6 (3)Zn1—O1—C13—O20.31 (19)
O1—Zn1—N1—C115.47 (19)Zn1—O1—C13—C14179.78 (18)
C21i—Zn1—N1—C188.8 (2)Zn1—O2—C13—O10.4 (2)
C13—Zn1—N1—C143.21 (19)Zn1—O2—C13—C14179.86 (14)
O2—Zn1—N1—C12105.55 (13)O2—Zn1—C13—O1179.7 (2)
O4i—Zn1—N1—C12101.22 (14)O4i—Zn1—C13—O135.67 (15)
N2—Zn1—N1—C121.19 (13)N1—Zn1—C13—O177.47 (13)
O5i—Zn1—N1—C1266.6 (3)N2—Zn1—C13—O1158.45 (12)
O1—Zn1—N1—C12162.29 (13)O5i—Zn1—C13—O196.07 (13)
C21i—Zn1—N1—C1293.40 (16)C21i—Zn1—C13—O167.92 (15)
C13—Zn1—N1—C12134.55 (14)O4i—Zn1—C13—O2143.99 (13)
O2—Zn1—N2—C1082.61 (19)N1—Zn1—C13—O2102.87 (14)
O4i—Zn1—N2—C1073.92 (19)N2—Zn1—C13—O221.90 (17)
N1—Zn1—N2—C10178.62 (19)O5i—Zn1—C13—O283.59 (14)
O5i—Zn1—N2—C1014.82 (19)O1—Zn1—C13—O2179.7 (2)
O1—Zn1—N2—C10124.7 (2)C21i—Zn1—C13—O2111.74 (14)
C21i—Zn1—N2—C1044.00 (19)O2—Zn1—C13—C140.6 (6)
C13—Zn1—N2—C1093.64 (19)O4i—Zn1—C13—C14143.4 (6)
O2—Zn1—N2—C1197.36 (13)N1—Zn1—C13—C14103.4 (6)
O4i—Zn1—N2—C11106.11 (13)N2—Zn1—C13—C1422.5 (7)
N1—Zn1—N2—C111.41 (12)O5i—Zn1—C13—C1483.0 (6)
O5i—Zn1—N2—C11165.21 (13)C21i—Zn1—C13—C14111.2 (6)
O1—Zn1—N2—C1155.3 (2)O1—C13—C14—C1912.8 (3)
C21i—Zn1—N2—C11136.03 (14)O2—C13—C14—C19167.70 (18)
C13—Zn1—N2—C1186.33 (15)Zn1—C13—C14—C19168.2 (5)
C12—N1—C1—C21.8 (3)O1—C13—C14—C15166.3 (2)
Zn1—N1—C1—C2179.44 (17)O2—C13—C14—C1513.2 (3)
N1—C1—C2—C31.1 (4)Zn1—C13—C14—C1512.7 (7)
C1—C2—C3—C40.5 (4)C19—C14—C15—C160.0 (3)
C2—C3—C4—C121.1 (3)C13—C14—C15—C16179.1 (2)
C2—C3—C4—C5178.7 (2)C14—C15—C16—C171.5 (4)
C12—C4—C5—C60.2 (3)C15—C16—C17—C180.9 (4)
C3—C4—C5—C6179.6 (2)C20—O3—C18—C193.8 (3)
C4—C5—C6—C70.7 (3)C20—O3—C18—C17176.5 (2)
C5—C6—C7—C8178.8 (2)C16—C17—C18—O3178.6 (2)
C5—C6—C7—C110.6 (3)C16—C17—C18—C191.1 (4)
C11—C7—C8—C90.7 (3)O3—C18—C19—C14177.19 (19)
C6—C7—C8—C9178.6 (2)C17—C18—C19—C142.5 (3)
C7—C8—C9—C101.4 (3)C15—C14—C19—C181.9 (3)
C11—N2—C10—C91.0 (3)C13—C14—C19—C18178.94 (17)
Zn1—N2—C10—C9178.96 (16)C18—O3—C20—C2176.4 (3)
C8—C9—C10—N20.5 (4)Zn1ii—O4—C21—O50.9 (2)
C10—N2—C11—C71.7 (3)Zn1ii—O4—C21—C20176.41 (18)
Zn1—N2—C11—C7178.27 (14)Zn1ii—O5—C21—O40.8 (2)
C10—N2—C11—C12178.60 (17)Zn1ii—O5—C21—C20176.56 (18)
Zn1—N2—C11—C121.4 (2)O3—C20—C21—O427.6 (3)
C8—C7—C11—N20.8 (3)O3—C20—C21—O5155.0 (2)
Symmetry codes: (i) x+3/2, y1/2, z+3/2; (ii) x+3/2, y+1/2, z+3/2.
 

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