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Acta Cryst. (2007). E63, m2578    [ doi:10.1107/S1600536807045060 ]

Pentaaqua(isocyanurato)iron(II) isocyanurate dihydrate

M.-S. Liu, Z.-Y. Zhou, L.-C. Zhu, X.-X. Zhou and Y.-P. Cai

Abstract top

In the title compound, [Fe(C3H2N3O3)(H2O)5](C3H2N3O3)·2H2O, the FeII atom exhibits an FeNO5 octahedral coordination geometry arising from one N-bonded 1,3,5-triazinanyl-2,4,6-trione molecule and five O atoms of water molecules. The uncoordinated 1,3,5-triazinanyl-2,4,6-trione anion and uncoordinated water molecules interact with the cation through O-H...O, O-H...N and N-H...O hydrogen bonds, generating a three-dimensional network.

Comment top

Recently we reported a series of one-dimensional helical Ag(I) compounds containing 8-hydroxyquinoline coordinating groups (Cai et al., 2001 and 2003). As a part of the structural studies of the compounds involving the oxygen-nitrogen chelating ligand (Cai et al., 2005), here we report the synthesis and structure of the compound, pentaaqua(1,3,5-triazinanyl-2,4,6-trione)iron(II) 1,3,5-triazinanate-2,4,6-trione dihydrate, namely [Fe(C3H2N3O3)(H2O)5]+(C3H2N3O3)− 2H2O (Scheme 1).

Fig.1 shows that the molecule of [Fe(C3H2N3O3)(H2O)5]+(C3H2N3O3)− 2H2O consists of one cation [Fe(C3H2N3O3)(H2O)5]+, one anion (C3H2N3O3)− and two water molecules. The FeII atom exhibits a FeNO5 octahedral coordination geometry arising from one N-bonded 1,3,5-triazinanyl-2,4,6-trione molecule and five O atoms of water molecules. The uncoordinated 1,3,5-triazinanyl-2,4,6-trione anion and uncoordinated water molecules interact with the cation through O—H···O, O—H···N and N—H···O hydrogen bonds (Table 1), generating a three-dimensional network.

Related literature top

For general background, see: Cai et al. (2001). For related structures, see: Cai et al. (2003). For related literature, see: Cai, et al. (2005).

Experimental top

A solution of FeCl2 (200 mg, 1.00 mmol) in CH3OH (20 ml) was slowly added to a solution of 1,3,5-triazinane-2,4,6-trione (260 mg, 1.95 mmol) in CH3OH (10 ml). The resultant pale green solution was stirred under N2 for 2 h at 323 K and then filtered. After addition of diethyl ether (20 ml), the filtrate was cooled to 253 K. Microcrystalline material was collected after 24 h and dried under vacuum (yield: 237 mg, 53%). Green blocks suitable for X-ray diffraction were obtained in 2 d by slow diffusion of diethyl ether into a dilute solution of the title complex in methanol. The assigned structure was substantiated by elemental analysis; calculated for C6H18N6FeO13: C 16.47, H 4.12, N 19.21%; found: C 16.43, H 4.18, N 19.17%.

Refinement top

The structure was solved using direct methods followed by Fourier synthesis. Non-H atoms were refined anisotropically. The water/nitrogen H atoms were located and isotropically refined, with the O—H/N—H and H···H for water molecules distances restrained to 0.84 (1) and 1.37 (2) Å, respectively. All other H atoms were placed in calculated positions (C—H = 0.93 or 0.97 Å), and were included in the refinement using the riding-model approximation. Uiso values were set equal to 1.5Ueq(parent atom) for water/nitrogen H atoms and to 1.2Ueq(parent atom) for all other H atoms.

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL (Bruker, 1998).

Figures top
[Figure 1] Fig. 1. The structure of title molecule, with its atom-numbering scheme, is shown at the 50% probability level.
Pentaaqua(isocyanurato)iron(II) isocyanurate dihydrate top
Crystal data top
[Fe(C3H2N3O3)(H2O)5](C3H2N3O3)·2H2OF000 = 904
Mr = 438.11Dx = 1.809 Mg m−3
Monoclinic, P21/nMo Kα radiation
λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4778 reflections
a = 14.0563 (2) Åθ = 2.4–27.4º
b = 6.6947 (1) ŵ = 1.02 mm−1
c = 17.2336 (3) ÅT = 298 (2) K
β = 97.408 (1)ºBlock, green
V = 1608.19 (4) Å30.20 × 0.17 × 0.15 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer		3691 independent reflections
Radiation source: fine-focus sealed tube3064 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.028
T = 298(2) Kθmax = 27.5º
φ and ω scansθmin = 2.4º
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −18→17
Tmin = 0.822, Tmax = 0.862k = −8→6
14409 measured reflectionsl = −22→22
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)] = 0.037H atoms treated by a mixture of
independent and constrained refinement
wR(F2) = 0.113  w = 1/[σ2(Fo2) + (0.062P)2 + 0.9167P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
3691 reflectionsΔρmax = 0.36 e Å−3
289 parametersΔρmin = −0.45 e Å−3
25 restraintsExtinction correction: none
Primary atom site location: structure-invariant direct methods
Crystal data top
[Fe(C3H2N3O3)(H2O)5](C3H2N3O3)·2H2OV = 1608.19 (4) Å3
Mr = 438.11Z = 4
Monoclinic, P21/nMo Kα
a = 14.0563 (2) ŵ = 1.02 mm−1
b = 6.6947 (1) ÅT = 298 (2) K
c = 17.2336 (3) Å0.20 × 0.17 × 0.15 mm
β = 97.408 (1)º
Data collection top
Bruker SMART CCD area-detector
diffractometer		3691 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		3064 reflections with I > 2σ(I)
Tmin = 0.822, Tmax = 0.862Rint = 0.028
14409 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03725 restraints
wR(F2) = 0.113H atoms treated by a mixture of
independent and constrained refinement
S = 1.07Δρmax = 0.36 e Å−3
3691 reflectionsΔρmin = −0.45 e Å−3
289 parameters
Special details top

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 > 2sigma(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
Fe1−0.05822 (2)0.17964 (5)0.678490 (17)0.02687 (13)
O1−0.01859 (11)0.1853 (3)0.87539 (9)0.0296 (4)
O20.30290 (12)0.2819 (3)0.93035 (10)0.0421 (5)
O30.17061 (11)0.1783 (3)0.68074 (9)0.0327 (4)
O40.41363 (11)0.1655 (3)0.75242 (8)0.0289 (4)
O50.60977 (11)0.2088 (3)0.56299 (10)0.0377 (4)
O60.28965 (12)0.2944 (3)0.50276 (10)0.0433 (5)
O7−0.00205 (11)0.4449 (3)0.62062 (9)0.0302 (4)
H7B0.0276 (17)0.510 (3)0.6578 (11)0.045*
H7A−0.0367 (17)0.512 (3)0.5867 (11)0.045*
O80.00260 (12)−0.0127 (3)0.59652 (10)0.0372 (4)
H8A0.0619 (7)−0.014 (4)0.6028 (18)0.056*
H8B−0.0266 (16)−0.107 (3)0.5730 (18)0.056*
O9−0.13082 (12)−0.0603 (3)0.72935 (10)0.0329 (4)
H9B−0.1713 (16)−0.122 (4)0.6988 (13)0.049*
H9A−0.0971 (17)−0.129 (3)0.7635 (13)0.049*
O10−0.13586 (11)0.3992 (3)0.74129 (9)0.0284 (3)
H10A−0.0988 (15)0.472 (3)0.7713 (13)0.043*
H10B−0.1783 (14)0.459 (3)0.7112 (13)0.043*
O11−0.18778 (12)0.1871 (3)0.59092 (10)0.0404 (5)
H11A−0.2439 (11)0.197 (5)0.6014 (16)0.061*
H11B−0.179 (2)0.201 (5)0.5442 (8)0.061*
O1W0.74356 (12)0.6644 (3)0.65640 (9)0.0329 (4)
H1WB0.6986 (14)0.692 (5)0.6821 (12)0.049*
H1WA0.7299 (18)0.657 (5)0.6077 (6)0.049*
O2W0.09420 (12)0.3139 (3)0.49336 (10)0.0339 (4)
H2WA0.1543 (8)0.301 (5)0.4958 (15)0.051*
H2WB0.0736 (17)0.326 (5)0.5373 (10)0.051*
N10.06881 (12)0.1824 (3)0.77285 (10)0.0205 (4)
N20.14088 (12)0.2369 (3)0.90343 (10)0.0247 (4)
H20.1357 (19)0.244 (4)0.9520 (7)0.030*
N30.23620 (13)0.2187 (3)0.80582 (11)0.0286 (4)
H30.2910 (11)0.217 (4)0.7898 (16)0.034*
N40.35144 (13)0.2299 (3)0.62800 (10)0.0246 (4)
H40.2955 (10)0.223 (4)0.6421 (15)0.029*
N50.51845 (12)0.1830 (3)0.66238 (10)0.0232 (4)
N60.45021 (13)0.2501 (3)0.53267 (10)0.0274 (4)
H60.4638 (19)0.262 (4)0.4856 (8)0.033*
C10.05928 (15)0.2003 (3)0.85001 (12)0.0207 (4)
C20.23144 (15)0.2485 (4)0.88340 (12)0.0264 (5)
C30.15702 (15)0.1924 (3)0.75000 (12)0.0220 (4)
C40.42988 (14)0.1913 (3)0.68387 (12)0.0213 (4)
C50.53042 (15)0.2133 (3)0.58650 (12)0.0242 (4)
C60.35972 (15)0.2595 (4)0.55118 (12)0.0256 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.02585 (19)0.0331 (2)0.02092 (18)−0.00181 (13)0.00026 (12)−0.00010 (12)
O10.0202 (7)0.0491 (10)0.0200 (7)−0.0022 (7)0.0045 (6)0.0003 (7)
O20.0236 (8)0.0810 (14)0.0206 (8)−0.0096 (9)−0.0013 (6)−0.0031 (8)
O30.0228 (8)0.0586 (12)0.0171 (7)−0.0006 (7)0.0034 (6)−0.0039 (7)
O40.0259 (8)0.0444 (10)0.0171 (7)0.0045 (7)0.0052 (6)0.0065 (6)
O50.0188 (8)0.0717 (13)0.0231 (8)0.0025 (8)0.0048 (6)0.0027 (8)
O60.0200 (8)0.0872 (16)0.0216 (8)0.0053 (8)−0.0016 (6)0.0065 (9)
O70.0311 (8)0.0352 (9)0.0231 (8)−0.0038 (7)−0.0002 (6)0.0045 (7)
O80.0258 (8)0.0480 (11)0.0378 (9)−0.0018 (8)0.0038 (7)−0.0163 (8)
O90.0293 (8)0.0351 (9)0.0322 (9)−0.0057 (7)−0.0047 (7)0.0081 (7)
O100.0248 (8)0.0321 (9)0.0267 (8)0.0017 (7)−0.0021 (6)−0.0028 (7)
O110.0227 (8)0.0769 (14)0.0206 (8)0.0017 (9)−0.0007 (6)0.0016 (8)
O1W0.0266 (8)0.0496 (11)0.0224 (8)0.0031 (7)0.0031 (6)−0.0009 (7)
O2W0.0244 (8)0.0484 (11)0.0289 (8)0.0003 (8)0.0034 (6)−0.0008 (7)
N10.0170 (8)0.0287 (9)0.0156 (8)−0.0003 (7)0.0019 (6)−0.0002 (7)
N20.0206 (9)0.0389 (11)0.0146 (8)−0.0012 (8)0.0026 (7)−0.0025 (8)
N30.0160 (8)0.0514 (13)0.0187 (9)−0.0008 (8)0.0031 (7)−0.0031 (8)
N40.0160 (8)0.0397 (11)0.0186 (8)0.0010 (8)0.0042 (7)0.0019 (8)
N50.0192 (8)0.0322 (10)0.0180 (8)0.0016 (7)0.0018 (6)0.0010 (7)
N60.0204 (9)0.0475 (12)0.0146 (8)0.0008 (8)0.0029 (7)0.0006 (8)
C10.0199 (9)0.0238 (11)0.0182 (9)0.0004 (8)0.0015 (7)0.0007 (8)
C20.0236 (10)0.0370 (12)0.0183 (10)−0.0012 (9)0.0012 (8)0.0009 (9)
C30.0207 (10)0.0275 (11)0.0175 (9)0.0004 (8)0.0010 (7)−0.0008 (8)
C40.0198 (10)0.0242 (11)0.0199 (10)0.0007 (8)0.0021 (8)−0.0005 (8)
C50.0187 (9)0.0338 (12)0.0198 (10)0.0002 (8)0.0022 (8)0.0001 (8)
C60.0191 (9)0.0386 (12)0.0189 (10)0.0008 (9)0.0015 (8)−0.0010 (9)
Geometric parameters (Å, °) top
Fe1—O92.1495 (17)O1W—H1WA0.837 (10)
Fe1—O82.1671 (17)O2W—H2WA0.844 (10)
Fe1—O102.1973 (16)O2W—H2WB0.849 (10)
Fe1—O112.2109 (16)N1—C31.350 (3)
Fe1—O72.2303 (17)N1—C11.359 (3)
Fe1—N12.2549 (16)N2—C21.363 (3)
O1—C11.234 (3)N2—C11.397 (3)
O2—C21.226 (3)N2—H20.851 (10)
O3—C31.237 (3)N3—C21.362 (3)
O4—C41.244 (2)N3—C31.385 (3)
O5—C51.235 (3)N3—H30.851 (10)
O6—C61.228 (3)N4—C61.358 (3)
O7—H7B0.839 (10)N4—C41.391 (3)
O7—H7A0.841 (9)N4—H40.853 (10)
O8—H8A0.827 (9)N5—C41.345 (3)
O8—H8B0.829 (10)N5—C51.355 (3)
O9—H9B0.833 (10)N6—C61.352 (3)
O9—H9A0.843 (10)N6—C51.387 (3)
O10—H10A0.842 (10)N6—H60.860 (10)
O10—H10B0.841 (9)C3—O31.237 (3)
O11—H11A0.835 (10)C4—O41.244 (2)
O11—H11B0.835 (10)C6—O61.228 (3)
O1W—H1WB0.838 (9)
O9—Fe1—O893.99 (8)C1—N1—Fe1122.52 (14)
O9—Fe1—O1090.40 (7)C2—N2—C1123.87 (18)
O8—Fe1—O10168.93 (6)C2—N2—H2116.6 (18)
O9—Fe1—O1184.41 (7)C1—N2—H2119.4 (18)
O8—Fe1—O1185.87 (7)C2—N3—C3124.30 (19)
O10—Fe1—O1184.46 (7)C2—N3—H3118.8 (19)
O9—Fe1—O7172.46 (6)C3—N3—H3116.9 (19)
O8—Fe1—O789.41 (7)C6—N4—C4122.80 (19)
O10—Fe1—O785.09 (7)C6—N4—H4118.9 (18)
O11—Fe1—O789.12 (7)C4—N4—H4118.0 (18)
O9—Fe1—O7172.46 (6)C4—N5—C5119.60 (18)
O8—Fe1—O789.41 (7)C6—N6—C5123.98 (18)
O10—Fe1—O785.09 (7)C6—N6—H6123.2 (19)
O11—Fe1—O789.12 (7)C5—N6—H6112.8 (19)
O9—Fe1—N194.91 (6)O1—C1—N1122.93 (19)
O8—Fe1—N197.63 (6)O1—C1—N2118.11 (19)
O10—Fe1—N192.10 (6)N1—C1—N2118.96 (18)
O11—Fe1—N1176.48 (7)O2—C2—N3122.3 (2)
O7—Fe1—N191.31 (6)O2—C2—N2123.7 (2)
O7—Fe1—N191.31 (6)N3—C2—N2113.95 (18)
Fe1—O7—H7B103.8 (18)O3—C3—N1122.67 (18)
Fe1—O7—H7A122.0 (19)O3—C3—N1122.67 (18)
H7B—O7—H7A116.2 (14)O3—C3—N3118.01 (19)
Fe1—O8—H8A113.3 (19)O3—C3—N3118.01 (19)
Fe1—O8—H8B124 (2)N1—C3—N3119.32 (18)
H8A—O8—H8B119.0 (15)O4—C4—N5123.06 (18)
Fe1—O9—H9B115.7 (19)O4—C4—N5123.06 (18)
Fe1—O9—H9A116.1 (19)O4—C4—N4117.18 (19)
H9B—O9—H9A116.6 (14)O4—C4—N4117.18 (19)
Fe1—O10—H10A112.6 (18)N5—C4—N4119.76 (18)
Fe1—O10—H10B112.0 (18)O5—C5—N5122.86 (19)
H10A—O10—H10B115.8 (14)O5—C5—N6118.40 (19)
Fe1—O11—H11A125 (2)N5—C5—N6118.74 (19)
Fe1—O11—H11B117 (2)O6—C6—N6123.0 (2)
H11A—O11—H11B117.4 (15)O6—C6—N6123.0 (2)
H1WB—O1W—H1WA116.8 (14)O6—C6—N4121.9 (2)
H2WA—O2W—H2WB114.9 (14)O6—C6—N4121.9 (2)
C3—N1—C1119.42 (17)N6—C6—N4115.12 (19)
C3—N1—Fe1117.50 (13)
O9—Fe1—N1—C3134.41 (15)C1—N1—C3—O3−179.6 (2)
O8—Fe1—N1—C339.71 (16)Fe1—N1—C3—O3−8.0 (3)
O10—Fe1—N1—C3−135.00 (15)C1—N1—C3—N30.6 (3)
O11—Fe1—N1—C3−146.9 (11)Fe1—N1—C3—N3172.28 (16)
O7—Fe1—N1—C3−49.86 (15)C2—N3—C3—O3175.8 (2)
O7—Fe1—N1—C3−49.86 (15)C2—N3—C3—O3175.8 (2)
O9—Fe1—N1—C1−54.23 (17)C2—N3—C3—N1−4.4 (3)
O8—Fe1—N1—C1−148.93 (16)C5—N5—C4—O4−179.8 (2)
O10—Fe1—N1—C136.36 (16)C5—N5—C4—O4−179.8 (2)
O11—Fe1—N1—C124.5 (13)C5—N5—C4—N40.3 (3)
O7—Fe1—N1—C1121.50 (16)C6—N4—C4—O4−179.6 (2)
O7—Fe1—N1—C1121.50 (16)C6—N4—C4—O4−179.6 (2)
C3—N1—C1—O1−177.2 (2)C6—N4—C4—N50.3 (3)
Fe1—N1—C1—O111.6 (3)C4—N5—C5—O5179.6 (2)
C3—N1—C1—N22.6 (3)C4—N5—C5—N6−0.8 (3)
Fe1—N1—C1—N2−168.57 (15)C6—N6—C5—O5−179.7 (2)
C2—N2—C1—O1177.2 (2)C6—N6—C5—N50.6 (4)
C2—N2—C1—N1−2.7 (3)C5—N6—C6—O6179.2 (2)
C3—N3—C2—O2−176.0 (2)C5—N6—C6—O6179.2 (2)
C3—N3—C2—N24.3 (4)C5—N6—C6—N4−0.1 (4)
C1—N2—C2—O2179.5 (2)C4—N4—C6—O6−179.7 (2)
C1—N2—C2—N3−0.7 (3)C4—N4—C6—O6−179.7 (2)
C1—N1—C3—O3−179.6 (2)C4—N4—C6—N6−0.4 (3)
Fe1—N1—C3—O3−8.0 (3)
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O7—H7B···O4i0.839 (10)1.958 (10)2.795 (2)175 (3)
O7—H7A···O2Wii0.841 (9)1.905 (11)2.736 (2)170 (3)
O8—H8A···O30.827 (9)2.294 (19)2.904 (2)131 (2)
O8—H8A···O2iii0.827 (9)2.47 (2)3.147 (2)140 (2)
O8—H8B···O2Wiv0.829 (10)1.962 (11)2.788 (2)174 (3)
O9—H9B···O1Wv0.833 (10)1.946 (14)2.743 (2)160 (2)
O9—H9A···N5iii0.843 (10)2.018 (11)2.858 (2)174 (3)
O10—H10A···N5i0.842 (10)2.058 (11)2.895 (2)172 (2)
O10—H10B···O1Wvi0.841 (9)1.927 (13)2.743 (2)163 (2)
O11—H11A···O5vi0.835 (10)2.079 (19)2.828 (2)149 (3)
O11—H11B···O2vii0.835 (10)1.949 (14)2.761 (2)164 (3)
O1W—H1WB···O10i0.838 (9)2.179 (17)2.926 (2)148 (3)
O1W—H1WB···O9i0.838 (9)2.54 (3)3.075 (3)123 (3)
O1W—H1WB···O1i0.838 (9)2.60 (2)3.142 (2)124 (2)
O1W—H1WA···O6viii0.837 (10)1.916 (12)2.736 (2)166 (3)
O2W—H2WA···O60.844 (10)1.892 (10)2.734 (2)176 (3)
O2W—H2WB···O70.849 (10)2.053 (13)2.859 (2)158 (3)
N3—H3···O40.851 (10)1.947 (11)2.790 (2)170 (3)
N4—H4···O30.853 (10)1.979 (11)2.829 (2)174 (3)
N6—H6···O1ix0.860 (10)1.979 (11)2.834 (2)173 (3)
Symmetry codes: (i) −x+1/2, y+1/2, −z+3/2; (ii) −x, −y+1, −z+1; (iii) −x+1/2, y−1/2, −z+3/2; (iv) −x, −y, −z+1; (v) x−1, y−1, z; (vi) x−1, y, z; (vii) x−1/2, −y+1/2, z−1/2; (viii) −x+1, −y+1, −z+1; (ix) x+1/2, −y+1/2, z−1/2.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O7—H7B···O4i0.839 (10)1.958 (10)2.795 (2)175 (3)
O7—H7A···O2Wii0.841 (9)1.905 (11)2.736 (2)170 (3)
O8—H8A···O30.827 (9)2.294 (19)2.904 (2)131 (2)
O8—H8A···O2iii0.827 (9)2.47 (2)3.147 (2)140 (2)
O8—H8B···O2Wiv0.829 (10)1.962 (11)2.788 (2)174 (3)
O9—H9B···O1Wv0.833 (10)1.946 (14)2.743 (2)160 (2)
O9—H9A···N5iii0.843 (10)2.018 (11)2.858 (2)174 (3)
O10—H10A···N5i0.842 (10)2.058 (11)2.895 (2)172 (2)
O10—H10B···O1Wvi0.841 (9)1.927 (13)2.743 (2)163 (2)
O11—H11A···O5vi0.835 (10)2.079 (19)2.828 (2)149 (3)
O11—H11B···O2vii0.835 (10)1.949 (14)2.761 (2)164 (3)
O1W—H1WB···O10i0.838 (9)2.179 (17)2.926 (2)148 (3)
O1W—H1WB···O9i0.838 (9)2.54 (3)3.075 (3)123 (3)
O1W—H1WB···O1i0.838 (9)2.60 (2)3.142 (2)124 (2)
O1W—H1WA···O6viii0.837 (10)1.916 (12)2.736 (2)166 (3)
O2W—H2WA···O60.844 (10)1.892 (10)2.734 (2)176 (3)
O2W—H2WB···O70.849 (10)2.053 (13)2.859 (2)158 (3)
N3—H3···O40.851 (10)1.947 (11)2.790 (2)170 (3)
N4—H4···O30.853 (10)1.979 (11)2.829 (2)174 (3)
N6—H6···O1ix0.860 (10)1.979 (11)2.834 (2)173 (3)
Symmetry codes: (i) −x+1/2, y+1/2, −z+3/2; (ii) −x, −y+1, −z+1; (iii) −x+1/2, y−1/2, −z+3/2; (iv) −x, −y, −z+1; (v) x−1, y−1, z; (vi) x−1, y, z; (vii) x−1/2, −y+1/2, z−1/2; (viii) −x+1, −y+1, −z+1; (ix) x+1/2, −y+1/2, z−1/2.
Acknowledgements top

The work was supported by the National Natural Science Foundation of China and the NSF of Guangdong Province, China (No. 06025033).

references
References top

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