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The title complex, [Zn(C8H10O4)(C12H8N2)(H2O)]n, has a chain structure. The central ZnII ion is coordinated by four water and carboxylate O atoms and two N atoms from 1,10-phenanthroline. All the cyclo­hexane­di­carboxyl­ate ligands are in an e,a-cis-conform­ation and each is linked to two ZnII ions in chelating and monodentate modes. The most interesting feature of the structure is that it possesses a 21 helical axis in the chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804009444/br6147sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804009444/br6147Isup2.hkl
Contains datablock I

CCDC reference: 224330

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.056
  • wR factor = 0.141
  • Data-to-parameter ratio = 9.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.30 PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 18 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
1 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 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: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1994); program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-Poly[[aqua(phenanthroline)zinc(II)]-µ-cyclohexanedicarboxylato] top
Crystal data top
[Zn(C8H10O4)(C12H8N2)(H2O)]F(000) = 896
Mr = 433.75Dx = 1.607 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1910 reflections
a = 10.0974 (3) Åθ = 2.0–25.0°
b = 8.8974 (4) ŵ = 1.41 mm1
c = 20.2619 (10) ÅT = 293 K
β = 99.997 (2)°Block, colorless
V = 1792.70 (13) Å30.30 × 0.24 × 0.16 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer
3098 independent reflections
Radiation source: fine-focus sealed tube2153 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 612
Tmin = 0.649, Tmax = 0.798k = 610
5355 measured reflectionsl = 2421
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)] = 0.056Only H-atom displacement parameters refined
wR(F2) = 0.141 w = 1/[σ2(Fo2) + (0.0531P)2 + 5.0293P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
3098 reflectionsΔρmax = 0.44 e Å3
333 parametersΔρmin = 0.49 e Å3
0 restraintsExtinction correction: SHELXL97
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0040 (4)
Special details top

Experimental. empirical from equivalent reflections (XEMP in SHELXTL; Siemens,1994a)

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
Zn0.69599 (6)0.93424 (8)0.60845 (3)0.0310 (2)
O10.6291 (4)0.9303 (5)0.69822 (18)0.0408 (10)
O20.4213 (4)0.8458 (6)0.6638 (2)0.0524 (12)
O30.2422 (4)0.6662 (5)0.87236 (19)0.0380 (10)
O40.4300 (4)0.6237 (4)0.9408 (2)0.0388 (10)
O50.5504 (4)0.7828 (5)0.5661 (3)0.0388 (11)
H5C0.495 (7)0.805 (8)0.595 (4)0.07 (3)*
H5D0.521 (9)0.799 (11)0.529 (5)0.11 (4)*
N10.7967 (4)0.9002 (5)0.5228 (2)0.0308 (11)
N20.8722 (4)0.8123 (5)0.6501 (2)0.0318 (11)
C10.5096 (6)0.9030 (6)0.7072 (3)0.0330 (14)
C20.4789 (5)0.9439 (7)0.7754 (3)0.0331 (13)
H20.505 (5)1.055 (7)0.783 (3)0.041 (16)*
C30.5648 (6)0.8540 (8)0.8310 (3)0.0351 (14)
H3B0.660 (6)0.863 (6)0.827 (3)0.040 (16)*
H3A0.544 (5)0.759 (6)0.824 (3)0.026 (15)*
C40.3309 (6)0.9282 (9)0.7803 (3)0.0384 (14)
H4B0.304 (5)0.824 (7)0.769 (3)0.033 (16)*
H4A0.280 (6)0.988 (8)0.748 (3)0.06 (2)*
C50.5367 (6)0.8987 (7)0.8997 (3)0.0325 (14)
H5B0.586 (4)0.841 (5)0.932 (2)0.011 (12)*
H5A0.560 (6)1.005 (7)0.907 (3)0.048 (18)*
C60.3007 (6)0.9672 (7)0.8491 (3)0.0332 (14)
H6B0.203 (5)0.948 (5)0.847 (2)0.021 (13)*
H6A0.327 (6)1.075 (7)0.857 (3)0.045 (17)*
C70.3878 (5)0.8791 (6)0.9044 (3)0.0289 (12)
H70.375 (5)0.913 (5)0.949 (3)0.024 (13)*
C80.3501 (5)0.7131 (6)0.9054 (3)0.0285 (12)
C90.9091 (6)0.7708 (7)0.7138 (3)0.0403 (15)
H90.848 (7)0.800 (9)0.740 (4)0.08 (3)*
C101.0249 (7)0.6881 (8)0.7355 (3)0.0511 (19)
H101.041 (5)0.669 (6)0.781 (3)0.030 (15)*
C111.1029 (7)0.6447 (8)0.6916 (4)0.0482 (17)
H111.180 (7)0.576 (8)0.701 (4)0.08 (2)*
C121.0661 (5)0.6816 (7)0.6237 (3)0.0393 (15)
C131.1411 (7)0.6381 (9)0.5726 (4)0.059 (2)
H131.215 (7)0.592 (7)0.587 (3)0.05 (2)*
C141.1021 (7)0.6809 (9)0.5090 (4)0.0545 (19)
H141.152 (7)0.648 (8)0.475 (4)0.07 (2)*
C150.9844 (6)0.7719 (7)0.4888 (3)0.0401 (15)
C160.9419 (7)0.8231 (9)0.4235 (3)0.0508 (18)
H160.996 (5)0.799 (6)0.391 (3)0.032 (15)*
C170.8298 (6)0.9089 (8)0.4094 (3)0.0477 (18)
H170.800 (6)0.949 (8)0.367 (3)0.06 (2)*
C180.7588 (6)0.9448 (8)0.4600 (3)0.0403 (15)
H180.683 (5)0.991 (6)0.451 (3)0.026 (15)*
C190.9093 (5)0.8137 (6)0.5374 (3)0.0312 (13)
C200.9499 (5)0.7676 (6)0.6056 (3)0.0318 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0312 (4)0.0321 (4)0.0306 (4)0.0043 (3)0.0082 (3)0.0000 (3)
O10.033 (2)0.059 (3)0.033 (2)0.003 (2)0.0129 (17)0.002 (2)
O20.045 (2)0.081 (3)0.034 (2)0.010 (2)0.014 (2)0.007 (2)
O30.038 (2)0.040 (2)0.035 (2)0.007 (2)0.0039 (18)0.0012 (19)
O40.044 (2)0.032 (2)0.038 (2)0.0037 (19)0.0022 (19)0.0076 (19)
O50.043 (3)0.036 (3)0.037 (3)0.001 (2)0.008 (2)0.004 (2)
N10.026 (2)0.036 (3)0.030 (3)0.001 (2)0.0048 (19)0.005 (2)
N20.032 (2)0.031 (3)0.030 (3)0.004 (2)0.000 (2)0.004 (2)
C10.035 (3)0.032 (3)0.031 (3)0.002 (3)0.003 (3)0.004 (3)
C20.032 (3)0.036 (3)0.032 (3)0.001 (3)0.007 (2)0.002 (3)
C30.032 (3)0.040 (4)0.034 (3)0.001 (3)0.008 (3)0.000 (3)
C40.030 (3)0.053 (4)0.032 (3)0.007 (3)0.005 (2)0.008 (3)
C50.032 (3)0.035 (4)0.027 (3)0.006 (3)0.004 (2)0.003 (3)
C60.028 (3)0.032 (4)0.040 (3)0.005 (3)0.008 (3)0.003 (3)
C70.032 (3)0.027 (3)0.028 (3)0.005 (2)0.006 (2)0.004 (2)
C80.032 (3)0.033 (3)0.024 (3)0.002 (3)0.014 (2)0.001 (2)
C90.045 (4)0.040 (4)0.033 (3)0.003 (3)0.001 (3)0.001 (3)
C100.054 (4)0.056 (5)0.036 (4)0.002 (4)0.010 (3)0.007 (3)
C110.037 (4)0.052 (4)0.052 (4)0.008 (3)0.003 (3)0.011 (3)
C120.028 (3)0.042 (4)0.048 (4)0.001 (3)0.006 (3)0.006 (3)
C130.033 (4)0.071 (5)0.076 (6)0.021 (4)0.020 (4)0.019 (4)
C140.041 (4)0.063 (5)0.066 (5)0.019 (4)0.029 (4)0.010 (4)
C150.034 (3)0.043 (4)0.046 (4)0.003 (3)0.015 (3)0.000 (3)
C160.046 (4)0.070 (5)0.043 (4)0.003 (4)0.024 (3)0.002 (4)
C170.042 (4)0.068 (5)0.034 (4)0.004 (3)0.011 (3)0.011 (3)
C180.034 (3)0.044 (4)0.040 (4)0.006 (3)0.001 (3)0.001 (3)
C190.023 (3)0.035 (3)0.037 (3)0.002 (3)0.009 (2)0.003 (3)
C200.023 (3)0.036 (3)0.035 (3)0.001 (2)0.002 (2)0.002 (3)
Geometric parameters (Å, º) top
Zn—O12.047 (4)C5—C71.533 (8)
Zn—O52.068 (4)C5—H5B0.91 (5)
Zn—N22.129 (4)C5—H5A0.98 (6)
Zn—O3i2.172 (4)C6—C71.517 (8)
Zn—N12.179 (4)C6—H6B0.99 (5)
Zn—O4i2.239 (4)C6—H6A1.00 (6)
O1—C11.274 (6)C7—C81.526 (8)
O2—C11.246 (6)C7—H70.98 (5)
O3—C81.247 (6)C9—C101.387 (9)
O3—Znii2.172 (4)C9—H90.92 (7)
O4—C81.264 (6)C10—C111.343 (9)
O4—Znii2.239 (4)C10—H100.93 (5)
O5—H5C0.90 (8)C11—C121.400 (9)
O5—H5D0.78 (9)C11—H110.99 (7)
N1—C181.325 (7)C12—C201.395 (7)
N1—C191.362 (7)C12—C131.438 (9)
N2—C91.333 (7)C13—C141.336 (10)
N2—C201.352 (7)C13—H130.86 (6)
C1—C21.513 (8)C14—C151.437 (8)
C2—C41.522 (8)C14—H140.97 (7)
C2—C31.524 (8)C15—C161.394 (9)
C2—H21.03 (6)C15—C191.395 (8)
C3—C51.521 (8)C16—C171.353 (10)
C3—H3B0.99 (6)C16—H160.94 (5)
C3—H3A0.88 (6)C17—C181.388 (9)
C4—C61.517 (8)C17—H170.92 (7)
C4—H4B0.99 (6)C18—H180.86 (5)
C4—H4A0.92 (7)C19—C201.432 (7)
O1—Zn—O592.12 (19)H5B—C5—H5A111 (4)
O1—Zn—N291.22 (17)C4—C6—C7112.2 (5)
O5—Zn—N2108.49 (18)C4—C6—H6B107 (3)
O1—Zn—O3i89.20 (16)C7—C6—H6B112 (3)
O5—Zn—O3i148.78 (16)C4—C6—H6A106 (4)
N2—Zn—O3i102.66 (16)C7—C6—H6A106 (3)
O1—Zn—N1167.52 (16)H6B—C6—H6A114 (4)
O5—Zn—N188.60 (19)C6—C7—C8113.3 (5)
N2—Zn—N176.76 (17)C6—C7—C5110.1 (5)
O3i—Zn—N196.62 (16)C8—C7—C5111.1 (5)
O1—Zn—O4i99.16 (16)C6—C7—H7112 (3)
O5—Zn—O4i89.87 (16)C8—C7—H7103 (3)
N2—Zn—O4i158.61 (17)C5—C7—H7108 (3)
O3i—Zn—O4i59.18 (14)O3—C8—O4120.4 (5)
N1—Zn—O4i93.29 (15)O3—C8—C7120.9 (5)
C1—O1—Zn126.6 (4)O4—C8—C7118.7 (5)
C8—O3—Znii91.4 (3)N2—C9—C10122.2 (6)
C8—O4—Znii87.9 (3)N2—C9—H9112 (5)
Zn—O5—H5C94 (5)C10—C9—H9126 (5)
Zn—O5—H5D114 (7)C11—C10—C9120.1 (6)
H5C—O5—H5D114 (8)C11—C10—H10126 (3)
C18—N1—C19118.0 (5)C9—C10—H10114 (3)
C18—N1—Zn128.8 (4)C10—C11—C12119.8 (6)
C19—N1—Zn113.1 (3)C10—C11—H11126 (4)
C9—N2—C20117.8 (5)C12—C11—H11114 (4)
C9—N2—Zn126.8 (4)C20—C12—C11117.0 (6)
C20—N2—Zn115.3 (3)C20—C12—C13118.9 (6)
O2—C1—O1123.9 (5)C11—C12—C13124.1 (6)
O2—C1—C2120.5 (5)C14—C13—C12120.9 (7)
O1—C1—C2115.7 (5)C14—C13—H13124 (5)
C1—C2—C4113.4 (5)C12—C13—H13115 (4)
C1—C2—C3111.7 (5)C13—C14—C15121.8 (7)
C4—C2—C3110.0 (5)C13—C14—H14120 (4)
C1—C2—H2106 (3)C15—C14—H14118 (4)
C4—C2—H2108 (3)C16—C15—C19117.8 (6)
C3—C2—H2107 (3)C16—C15—C14123.9 (6)
C5—C3—C2111.5 (5)C19—C15—C14118.2 (6)
C5—C3—H3B114 (3)C17—C16—C15119.6 (6)
C2—C3—H3B109 (3)C17—C16—H16123 (3)
C5—C3—H3A108 (4)C15—C16—H16117 (3)
C2—C3—H3A108 (3)C16—C17—C18119.5 (6)
H3B—C3—H3A106 (5)C16—C17—H17123 (4)
C6—C4—C2113.3 (5)C18—C17—H17118 (4)
C6—C4—H4B110 (3)N1—C18—C17122.8 (6)
C2—C4—H4B108 (3)N1—C18—H18116 (4)
C6—C4—H4A110 (4)C17—C18—H18121 (4)
C2—C4—H4A109 (4)N1—C19—C15122.2 (5)
H4B—C4—H4A106 (5)N1—C19—C20117.4 (5)
C3—C5—C7111.6 (5)C15—C19—C20120.4 (5)
C3—C5—H5B110 (3)N2—C20—C12123.0 (5)
C7—C5—H5B108 (3)N2—C20—C19117.1 (5)
C3—C5—H5A108 (4)C12—C20—C19119.8 (5)
C7—C5—H5A108 (3)
Symmetry codes: (i) x+1, y+1/2, z+3/2; (ii) x+1, y1/2, z+3/2.
 

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