Literature DB >> 26594531

Crystal structure of catena-poly[[[tri-aqua-(4-cyano-benzoato-κO)nickel(II)]-μ-4,4'-bi-pyridine-κ(2) N:N'] 4-cyano-benzoate].

Alfredo A Morales-Tapia1, Raúl Colorado-Peralta1, Angélica M Duarte-Hernández2, Angelina Flores-Parra2, José María Rivera1.   

Abstract

In the title polymeric complex salt, {[Ni(C8H4NO2)(C10H8N2)(H2O)3](C8H4NO2)} n , the Ni(II) cation is coordinated by a 4-cyano-benzoate anion, two 4,4'-bi-pyridine ligands and three water mol-ecules in a distorted N2O4 octa-hedral geometry. The 4,4'-bi-pyridine ligands bridge the Ni(II) cations to form polymeric chains of the title complex cations, propagating along the c-axis direction. The dihedral angle between the pyridine rings of the 4,4'-bi-pyridine ligand is 24.9 (6)°. In the crystal, the uncoordinating 4-cyano-benzoate anions link with the complex cations via O-H⋯O hydrogen bonds into a three-dimensional supra-molecular architecture. Weak C-H⋯O, C-H⋯N inter-actions and π-π stacking [centroid-to-centroid distances = 3.566 (4) and 3.885 (4) Å] are also observed in the crystal.

Entities:  

Keywords:  4,4′-bi­pyridine; 4-cyano­benzoate; crystal structure; hydrogen bonding; nickel(II); polymeric complex salt; π–π stacking

Year:  2015        PMID： 26594531      PMCID： PMC4645088          DOI： 10.1107/S2056989015018344

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


Related literature

For polymer structures reported with monodentate 4-cyano­benzoate and 4,4′-bipyridyl ligands coordinating to cobalt(II) and copper(II), see: He et al. (2003 ▸); He & Zhu (2003 ▸). For metal–organic structures with monodentate benzoato and 4,4′-bipyridyl ligands coordinating to nickel(II), see: Biradha et al. (1999 ▸); Song et al. (2009 ▸). For potential applications of the title compound, see: Peña-Rodríguez et al. (2014 ▸); Song et al. (2009 ▸).

Experimental

Crystal data

[Ni(C8H4NO2)(C10H8N2)(H2O)3](C8H4NO2) M = 561.19 Monoclinic, a = 7.176 (5) Å b = 21.373 (9) Å c = 17.032 (9) Å β = 110.32 (3)° V = 2450 (2) Å3 Z = 4 Mo Kα radiation μ = 0.85 mm−1 T = 293 K 0.10 × 0.05 × 0.05 mm

Data collection

Nonius KappaCCD diffractometer Absorption correction: multi-scan (North et al., 1968 ▸) T min = 0.872, T max = 0.969 19002 measured reflections 5632 independent reflections 2419 reflections with I > 2σ(I) R int = 0.143

Refinement

R[F 2 > 2σ(F 2)] = 0.062 wR(F 2) = 0.126 S = 0.97 5632 reflections 367 parameters 6 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.38 e Å−3 Δρmin = −0.38 e Å−3

Data collection: COLLECT (Bruker, 2004 ▸); cell refinement: SCALEPACK (Otwinowski & Minor, 1997 ▸); data reduction: DENZO (Otwinowski & Minor, 1997 ▸) and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▸); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸); molecular graphics: Mercury (Macrae et al., 2006 ▸); software used to prepare material for publication: WinGX (Farrugia, 2012 ▸), enCIFer (Allen et al., 2004 ▸) and publCIF (Westrip, 2010 ▸). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S2056989015018344/xu5875sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015018344/xu5875Isup2.hkl Click here for additional data file. . DOI: 10.1107/S2056989015018344/xu5875fig1.tif The mol­ecular structure of the title compound, showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level, H atoms are omitted for clarity. CCDC reference: 1428986 Additional supporting information: crystallographic information; 3D view; checkCIF report
[Ni(C8H4NO2)(C10H8N2)(H2O)3](C8H4NO2)F(000) = 1160
Mr = 561.19Dx = 1.521 Mg m−3
Monoclinic, P21/cMelting point: 350 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 7.176 (5) ÅCell parameters from 10938 reflections
b = 21.373 (9) Åθ = 2.9–27.5°
c = 17.032 (9) ŵ = 0.85 mm−1
β = 110.32 (3)°T = 293 K
V = 2450 (2) Å3Needle, blue
Z = 40.1 × 0.05 × 0.05 mm
Nonius KappaCCD diffractometer5632 independent reflections
Radiation source: Enraf Nonius FR5902419 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.143
Detector resolution: 9 pixels mm-1θmax = 27.6°, θmin = 3.2°
CCD rotation images, thick slices scansh = −9→9
Absorption correction: multi-scan (North et al., 1968)k = −27→24
Tmin = 0.872, Tmax = 0.969l = −22→18
19002 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.126H atoms treated by a mixture of independent and constrained refinement
S = 0.97w = 1/[σ2(Fo2) + (0.0333P)2] where P = (Fo2 + 2Fc2)/3
5632 reflections(Δ/σ)max < 0.001
367 parametersΔρmax = 0.38 e Å−3
6 restraintsΔρmin = −0.38 e Å−3
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.
xyzUiso*/Ueq
C10.8802 (7)0.3998 (2)−0.0400 (3)0.0443 (13)
C90.7907 (7)0.42600 (19)0.0174 (3)0.0360 (11)
C100.8269 (7)0.48622 (18)0.1392 (3)0.0353 (12)
H100.90420.51180.18240.042*
C120.5875 (7)0.73382 (18)0.1336 (3)0.0317 (11)
C160.6335 (7)0.47103 (18)0.1338 (3)0.0318 (11)
C170.5189 (7)0.43439 (19)0.0674 (3)0.0386 (12)
H170.38880.42480.06230.046*
C200.4377 (7)0.68161 (19)0.2211 (3)0.0400 (12)
H200.32640.67580.23630.048*
C210.4258 (7)0.72438 (18)0.1591 (3)0.0362 (11)
H210.30940.7470.13430.043*
C220.7544 (7)0.69861 (19)0.1740 (3)0.0393 (12)
H220.86650.7030.1590.047*
C250.5952 (7)0.41170 (19)0.0083 (3)0.0407 (12)
H250.51720.3875−0.03650.049*
C260.4655 (7)0.63031 (18)0.4810 (3)0.0367 (12)
H260.38310.59540.46910.044*
C280.7576 (7)0.65723 (19)0.2359 (3)0.0411 (12)
H280.87330.63460.26210.049*
C300.5515 (8)0.49599 (19)0.1980 (3)0.0346 (11)
C320.6965 (8)0.6908 (2)0.4545 (3)0.0463 (14)
H320.7790.69860.42390.056*
C350.9040 (7)0.46355 (19)0.0811 (3)0.0387 (12)
H351.0330.47380.08520.046*
C400.4596 (7)0.67016 (18)0.5451 (3)0.0369 (12)
H400.37540.66150.57470.044*
C410.6984 (8)0.7328 (2)0.5164 (3)0.0472 (14)
H410.77950.7680.52610.057*
C420.5795 (7)0.77749 (18)0.0643 (3)0.0333 (11)
N20.9595 (7)0.3780 (2)−0.0811 (3)0.0675 (14)
N30.5819 (6)0.63939 (14)0.4361 (2)0.0325 (9)
N40.6007 (6)0.64792 (14)0.2606 (2)0.0309 (9)
O10.9251 (5)0.58567 (15)0.40016 (19)0.0365 (8)
O40.3679 (6)0.49516 (16)0.1789 (2)0.0592 (10)
O50.6741 (4)0.51639 (12)0.26558 (18)0.0354 (8)
O70.6401 (5)0.50203 (15)0.4306 (2)0.0378 (8)
O80.3102 (5)0.55901 (15)0.2997 (2)0.0384 (8)
Ni10.61430 (9)0.57627 (2)0.34785 (3)0.02972 (18)
C130.9693 (8)0.3155 (2)0.1751 (3)0.0431 (13)
C151.0418 (7)0.4313 (2)0.3870 (3)0.0391 (12)
C191.1431 (8)0.3493 (2)0.2086 (3)0.0467 (13)
H191.24230.34690.18530.056*
C231.0206 (8)0.3895 (2)0.3140 (3)0.0392 (12)
C270.8511 (8)0.3536 (2)0.2800 (3)0.0495 (14)
H270.75410.35410.30460.059*
C290.8237 (8)0.3171 (2)0.2105 (3)0.0530 (14)
H290.7080.29380.18760.064*
C310.9341 (8)0.2797 (2)0.0993 (3)0.0526 (14)
C361.1666 (7)0.3871 (2)0.2782 (3)0.0431 (12)
H361.28130.4110.30070.052*
N10.9046 (7)0.2533 (2)0.0379 (3)0.0686 (14)
O21.1613 (5)0.47669 (14)0.39992 (19)0.0476 (9)
O30.9334 (5)0.41867 (13)0.42993 (18)0.0440 (8)
H1A0.963 (6)0.5900 (19)0.4528 (7)0.048 (15)*
H1B0.974 (7)0.5543 (14)0.385 (3)0.065 (18)*
H7A0.691 (6)0.5104 (19)0.4819 (9)0.048 (15)*
H7B0.716 (9)0.479 (3)0.416 (5)0.16 (3)*
H8A0.287 (9)0.536 (2)0.336 (3)0.10 (2)*
H8B0.303 (10)0.537 (2)0.258 (2)0.11 (3)*
U11U22U33U12U13U23
C10.045 (4)0.045 (3)0.040 (3)0.005 (2)0.012 (3)−0.001 (2)
C90.044 (3)0.035 (2)0.033 (3)0.007 (2)0.018 (2)−0.003 (2)
C100.039 (3)0.036 (3)0.029 (3)−0.002 (2)0.009 (3)−0.006 (2)
C120.039 (3)0.033 (2)0.025 (3)−0.004 (2)0.014 (2)−0.0022 (19)
C160.034 (3)0.030 (2)0.030 (3)−0.001 (2)0.010 (2)−0.0001 (19)
C170.039 (3)0.045 (3)0.034 (3)−0.004 (2)0.015 (2)−0.006 (2)
C200.038 (3)0.044 (3)0.041 (3)0.005 (2)0.018 (3)0.007 (2)
C210.043 (3)0.034 (2)0.034 (3)0.004 (2)0.016 (3)0.010 (2)
C220.041 (3)0.047 (3)0.035 (3)0.003 (2)0.020 (3)0.007 (2)
C250.046 (4)0.039 (3)0.034 (3)−0.004 (2)0.010 (3)−0.013 (2)
C260.044 (3)0.030 (2)0.040 (3)−0.009 (2)0.019 (3)−0.004 (2)
C280.038 (3)0.045 (3)0.039 (3)0.006 (2)0.012 (3)0.008 (2)
C300.032 (3)0.040 (3)0.034 (3)−0.002 (2)0.015 (3)0.000 (2)
C320.059 (4)0.046 (3)0.046 (3)−0.019 (3)0.034 (3)−0.014 (2)
C350.039 (3)0.043 (3)0.034 (3)−0.001 (2)0.013 (3)−0.004 (2)
C400.041 (3)0.043 (3)0.031 (3)−0.006 (2)0.019 (3)−0.004 (2)
C410.066 (4)0.040 (3)0.045 (3)−0.021 (2)0.032 (3)−0.013 (2)
C420.036 (3)0.030 (2)0.034 (3)−0.003 (2)0.011 (2)−0.003 (2)
N20.075 (4)0.069 (3)0.078 (4)−0.002 (3)0.050 (3)−0.022 (3)
N30.043 (3)0.030 (2)0.028 (2)−0.0065 (18)0.017 (2)−0.0009 (16)
N40.038 (3)0.029 (2)0.028 (2)−0.0038 (18)0.014 (2)−0.0007 (16)
O10.039 (2)0.042 (2)0.026 (2)−0.0005 (16)0.0079 (17)−0.0057 (15)
O40.042 (3)0.095 (3)0.045 (2)−0.013 (2)0.020 (2)−0.0303 (19)
O50.036 (2)0.0409 (17)0.0245 (18)0.0034 (14)0.0047 (16)−0.0058 (14)
O70.048 (2)0.0384 (19)0.028 (2)−0.0040 (17)0.0141 (19)0.0000 (15)
O80.038 (2)0.047 (2)0.033 (2)−0.0018 (16)0.0160 (18)−0.0056 (17)
Ni10.0363 (4)0.0297 (3)0.0249 (3)−0.0020 (3)0.0128 (3)−0.0014 (3)
C130.057 (4)0.035 (3)0.039 (3)0.005 (3)0.018 (3)0.000 (2)
C150.041 (3)0.047 (3)0.028 (3)0.012 (3)0.010 (2)0.007 (2)
C190.047 (4)0.049 (3)0.050 (3)0.005 (3)0.025 (3)0.000 (3)
C230.050 (4)0.041 (3)0.027 (3)0.006 (3)0.014 (3)0.006 (2)
C270.057 (4)0.055 (3)0.043 (3)−0.011 (3)0.025 (3)−0.005 (3)
C290.064 (4)0.050 (3)0.044 (3)−0.011 (3)0.017 (3)−0.007 (2)
C310.045 (4)0.057 (3)0.050 (4)0.009 (3)0.009 (3)−0.004 (3)
C360.040 (4)0.044 (3)0.040 (3)0.004 (2)0.007 (3)0.000 (2)
N10.060 (4)0.080 (3)0.064 (3)0.006 (3)0.019 (3)−0.027 (3)
O20.057 (3)0.051 (2)0.039 (2)−0.0047 (18)0.0220 (19)−0.0062 (16)
O30.051 (2)0.0528 (19)0.0325 (18)0.0030 (17)0.0202 (17)0.0022 (15)
C1—N21.144 (5)C40—H400.93
C1—C91.455 (6)C41—C42i1.388 (6)
C9—C351.367 (6)C41—H410.93
C9—C251.391 (6)C42—C40ii1.379 (5)
C10—C351.379 (5)C42—C41ii1.388 (6)
C10—C161.397 (6)N3—Ni12.092 (3)
C10—H100.93N4—Ni12.113 (3)
C12—C221.379 (6)O1—Ni12.104 (3)
C12—C211.388 (5)O1—H1A0.846 (10)
C12—C421.490 (5)O1—H1B0.840 (10)
C16—C171.387 (6)O5—Ni12.050 (3)
C16—C301.507 (6)O7—Ni12.088 (3)
C17—C251.390 (5)O7—H7A0.840 (10)
C17—H170.93O7—H7B0.838 (10)
C20—N41.339 (5)O8—Ni12.080 (3)
C20—C211.376 (5)O8—H8A0.842 (10)
C20—H200.93O8—H8B0.839 (10)
C21—H210.93C13—C291.376 (6)
C22—C281.370 (5)C13—C191.381 (6)
C22—H220.93C13—C311.445 (7)
C25—H250.93C15—O21.262 (5)
C26—N31.329 (5)C15—O31.267 (5)
C26—C401.397 (5)C15—C231.496 (6)
C26—H260.93C19—C361.396 (6)
C28—N41.346 (5)C19—H190.93
C28—H280.93C23—C271.384 (6)
C30—O41.243 (5)C23—C361.384 (6)
C30—O51.259 (5)C27—C291.373 (6)
C32—N31.343 (5)C27—H270.93
C32—C411.382 (6)C29—H290.93
C32—H320.93C31—N11.141 (6)
C35—H350.93C36—H360.93
C40—C42i1.379 (6)
N2—C1—C9176.0 (5)C26—N3—Ni1124.6 (3)
C35—C9—C25121.1 (4)C32—N3—Ni1118.9 (3)
C35—C9—C1118.6 (4)C20—N4—C28116.3 (4)
C25—C9—C1120.3 (4)C20—N4—Ni1124.2 (3)
C35—C10—C16120.5 (4)C28—N4—Ni1119.2 (3)
C35—C10—H10119.7Ni1—O1—H1A111 (3)
C16—C10—H10119.7Ni1—O1—H1B107 (4)
C22—C12—C21116.1 (4)H1A—O1—H1B114 (4)
C22—C12—C42121.7 (4)C30—O5—Ni1126.5 (3)
C21—C12—C42122.2 (4)Ni1—O7—H7A116 (3)
C17—C16—C10118.6 (4)Ni1—O7—H7B99 (5)
C17—C16—C30121.4 (4)H7A—O7—H7B110 (6)
C10—C16—C30119.9 (4)Ni1—O8—H8A105 (4)
C16—C17—C25121.1 (4)Ni1—O8—H8B100 (5)
C16—C17—H17119.4H8A—O8—H8B108 (5)
C25—C17—H17119.4O5—Ni1—O893.42 (12)
N4—C20—C21123.6 (4)O5—Ni1—O789.81 (12)
N4—C20—H20118.2O8—Ni1—O788.07 (13)
C21—C20—H20118.2O5—Ni1—N3174.58 (14)
C20—C21—C12120.1 (4)O8—Ni1—N391.99 (14)
C20—C21—H21120O7—Ni1—N390.62 (13)
C12—C21—H21120O5—Ni1—O184.62 (12)
C28—C22—C12121.1 (4)O8—Ni1—O1175.05 (13)
C28—C22—H22119.5O7—Ni1—O187.38 (13)
C12—C22—H22119.5N3—Ni1—O190.01 (14)
C17—C25—C9118.5 (4)O5—Ni1—N486.63 (11)
C17—C25—H25120.7O8—Ni1—N493.74 (14)
C9—C25—H25120.7O7—Ni1—N4176.10 (14)
N3—C26—C40123.8 (4)N3—Ni1—N492.78 (12)
N3—C26—H26118.1O1—Ni1—N490.69 (13)
C40—C26—H26118.1C29—C13—C19121.3 (4)
N4—C28—C22122.9 (4)C29—C13—C31118.7 (5)
N4—C28—H28118.6C19—C13—C31119.9 (5)
C22—C28—H28118.6O2—C15—O3125.4 (4)
O4—C30—O5125.8 (4)O2—C15—C23118.1 (4)
O4—C30—C16116.8 (4)O3—C15—C23116.5 (4)
O5—C30—C16117.4 (4)C13—C19—C36118.6 (4)
N3—C32—C41123.6 (4)C13—C19—H19120.7
N3—C32—H32118.2C36—C19—H19120.7
C41—C32—H32118.2C27—C23—C36119.0 (4)
C9—C35—C10120.0 (4)C27—C23—C15120.0 (4)
C9—C35—H35120C36—C23—C15120.9 (4)
C10—C35—H35120C29—C27—C23121.2 (5)
C42i—C40—C26119.6 (4)C29—C27—H27119.4
C42i—C40—H40120.2C23—C27—H27119.4
C26—C40—H40120.2C27—C29—C13119.2 (5)
C32—C41—C42i120.0 (4)C27—C29—H29120.4
C32—C41—H41120C13—C29—H29120.4
C42i—C41—H41120N1—C31—C13177.6 (6)
C40ii—C42—C41ii116.7 (4)C23—C36—C19120.6 (5)
C40ii—C42—C12123.0 (4)C23—C36—H36119.7
C41ii—C42—C12120.2 (4)C19—C36—H36119.7
C26—N3—C32116.2 (4)
N2—C1—C9—C3552 (8)C30—O5—Ni1—N3−159.1 (12)
N2—C1—C9—C25−127 (8)C30—O5—Ni1—O1−166.3 (3)
C35—C10—C16—C17−2.0 (6)C30—O5—Ni1—N4−75.3 (3)
C35—C10—C16—C30179.8 (4)C26—N3—Ni1—O5−139.7 (12)
C10—C16—C17—C251.6 (6)C32—N3—Ni1—O534.9 (14)
C30—C16—C17—C25179.8 (4)C26—N3—Ni1—O842.9 (4)
N4—C20—C21—C120.9 (7)C32—N3—Ni1—O8−142.5 (4)
C22—C12—C21—C20−0.3 (6)C26—N3—Ni1—O7−45.1 (4)
C42—C12—C21—C20177.3 (4)C32—N3—Ni1—O7129.4 (4)
C21—C12—C22—C28−0.4 (6)C26—N3—Ni1—O1−132.5 (4)
C42—C12—C22—C28−178.0 (4)C32—N3—Ni1—O142.0 (4)
C16—C17—C25—C90.6 (7)C26—N3—Ni1—N4136.8 (4)
C35—C9—C25—C17−2.6 (7)C32—N3—Ni1—N4−48.6 (4)
C1—C9—C25—C17176.0 (4)C20—N4—Ni1—O5117.3 (3)
C12—C22—C28—N40.6 (7)C28—N4—Ni1—O5−55.9 (3)
C17—C16—C30—O4−16.5 (6)C20—N4—Ni1—O824.1 (3)
C10—C16—C30—O4161.7 (4)C28—N4—Ni1—O8−149.1 (3)
C17—C16—C30—O5164.3 (4)C20—N4—Ni1—O7142 (2)
C10—C16—C30—O5−17.6 (6)C28—N4—Ni1—O7−32 (2)
C25—C9—C35—C102.2 (7)C20—N4—Ni1—N3−68.1 (4)
C1—C9—C35—C10−176.4 (4)C28—N4—Ni1—N3118.7 (3)
C16—C10—C35—C90.1 (6)C20—N4—Ni1—O1−158.1 (3)
N3—C26—C40—C42i0.2 (7)C28—N4—Ni1—O128.7 (3)
N3—C32—C41—C42i0.9 (8)C29—C13—C19—C36−2.0 (7)
C22—C12—C42—C40ii−153.1 (4)C31—C13—C19—C36175.3 (4)
C21—C12—C42—C40ii29.4 (6)O2—C15—C23—C27−158.1 (4)
C22—C12—C42—C41ii25.7 (6)O3—C15—C23—C2720.4 (6)
C21—C12—C42—C41ii−151.8 (4)O2—C15—C23—C3620.3 (6)
C40—C26—N3—C32−0.9 (7)O3—C15—C23—C36−161.2 (4)
C40—C26—N3—Ni1173.8 (3)C36—C23—C27—C29−1.7 (7)
C41—C32—N3—C260.4 (7)C15—C23—C27—C29176.8 (4)
C41—C32—N3—Ni1−174.6 (4)C23—C27—C29—C131.2 (8)
C21—C20—N4—C28−0.7 (6)C19—C13—C29—C270.6 (7)
C21—C20—N4—Ni1−174.2 (3)C31—C13—C29—C27−176.7 (5)
C22—C28—N4—C200.0 (6)C29—C13—C31—N1100 (14)
C22—C28—N4—Ni1173.8 (3)C19—C13—C31—N1−77 (14)
O4—C30—O5—Ni1−19.4 (6)C27—C23—C36—C190.3 (7)
C16—C30—O5—Ni1159.8 (3)C15—C23—C36—C19−178.2 (4)
C30—O5—Ni1—O818.3 (3)C13—C19—C36—C231.5 (7)
C30—O5—Ni1—O7106.3 (3)
D—H···AD—HH···AD···AD—H···A
O1—H1A···O3iii0.85 (1)1.88 (1)2.715 (5)167 (4)
O1—H1B···O20.84 (4)2.09 (4)2.882 (5)156 (4)
O7—H7A···O2iii0.84 (2)1.94 (2)2.777 (5)172 (4)
O7—H7B···O30.83 (7)1.97 (7)2.761 (5)157 (8)
O8—H8A···O2iv0.85 (5)2.07 (5)2.901 (5)165 (6)
O8—H8B···O40.84 (4)1.81 (5)2.619 (5)162 (7)
C32—H32···N1v0.932.433.121 (8)131
C35—H35···O4vi0.932.423.234 (7)146
Table 1

Hydrogen-bond geometry (, )

DHA DHHA D A DHA
O1H1AO3i 0.85(1)1.88(1)2.715(5)167(4)
O1H1BO20.84(4)2.09(4)2.882(5)156(4)
O7H7AO2i 0.84(2)1.94(2)2.777(5)172(4)
O7H7BO30.83(7)1.97(7)2.761(5)157(8)
O8H8AO2ii 0.85(5)2.07(5)2.901(5)165(6)
O8H8BO40.84(4)1.81(5)2.619(5)162(7)
C32H32N1iii 0.932.433.121(8)131
C35H35O4iv 0.932.423.234(7)146

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .

  2 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Helical Coordination Polymers with Large Chiral Cavities.

Authors:  Kumar Biradha; Corey Seward; Michael J Zaworotko
Journal:  Angew Chem Int Ed Engl       Date:  1999-02-15       Impact factor: 15.336
  2 in total

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