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The CdII atom in the title salt, (C18H20N4)[CdCl2(C8H5O3)2]·2H2O, lies on a twofold rotation axis. It is chelated by the carboxyl­ate group and exists in an octa­hedral geometry, with the Cl atoms cis to each other. The dication also lies on a twofold rotation axis. The cation and anion inter­act through one of the uncoordinated water mol­ecules, forming a hydrogen-bonded chain structure that runs along the a axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807052439/ng2347sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807052439/ng2347Isup2.hkl
Contains datablock I

CCDC reference: 667231

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.041
  • wR factor = 0.098
  • Data-to-parameter ratio = 16.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT128_ALERT_4_C Non-standard setting of Space group P2/c .... P2/n PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O1 .. 7.77 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.14 Ratio
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C34 H34 Cd1 Cl2 N4 O8 Atom count from _chemical_formula_moiety:C34 H34 Cd1 Cl1 N4 O8 PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1 (2) 2.03 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 5
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

Cadmium bis(4-formylbenzoate) forms a hydrated 1:2 adduct with imidazole (Deng et al., 2006a), two 1:1 aqua adducts with the larger benzimidazole ligand (Deng et al., 2006b) as well as an adduct with 1,10-phenanthroline (Deng et al., 2007). Replacing the these N-heterocycles by N,N'-(1,3-phenylenebis(methylene))dipyridin-2-amine furnishes the title compound as a salt whose anion has two 4-formylbenzoate ligands binding to the dichlorocadmium group; the N-heterocycle itself is displaced from the coordination sphere as it exists as a protonated cation (Fig.1). Hydrogen bonds link the cation, anion and lattice water into a chain structure along the a axis (Fig. 2).

Related literature top

For the cadmium complexes with imidazole, benzimidazole and phenanthroline donor-ligands, see Deng et al. (2006a,b, 2007).

Experimental top

Cadmium(II) diacetate dihydrate (2.66 g, 10 mmol) was added to an H2O/EtOH solution (1:1 v/v) of 4-formylbenzoic acid (3.00 g, 20 mmol) and N,N'-(1,3-phenylenebis(methylene))dipyridin-2-amine (2.92 g 10 mmol). Sodium hydroxide (0.1 M) was added dropwise until the pH value being 6. Colorless single crystals separated from the filtered solution after several days. CH&N analysis. Calc. for C34H34N4O8Cl2Cd: C 50.42, H 4.23, N 6.92. Found: C 50.45, H 4.24, N 6.91.

Refinement top

Carbon- and nitrogen bound H atoms were placed in calculated positions, with C—H = 0.93, N—H = 0.86 and Uiso(H) = 1.2Ueq (C,N), and were included in the refinement in the riding model approximation. The H atoms of water molecules were located in difference Fourier maps and refined with the O—H and H···H distance restraints to 0.85 (1) and 1.39 (1) Å, and with Uiso(H) = 1.5Ueq(O).

Structure description top

Cadmium bis(4-formylbenzoate) forms a hydrated 1:2 adduct with imidazole (Deng et al., 2006a), two 1:1 aqua adducts with the larger benzimidazole ligand (Deng et al., 2006b) as well as an adduct with 1,10-phenanthroline (Deng et al., 2007). Replacing the these N-heterocycles by N,N'-(1,3-phenylenebis(methylene))dipyridin-2-amine furnishes the title compound as a salt whose anion has two 4-formylbenzoate ligands binding to the dichlorocadmium group; the N-heterocycle itself is displaced from the coordination sphere as it exists as a protonated cation (Fig.1). Hydrogen bonds link the cation, anion and lattice water into a chain structure along the a axis (Fig. 2).

For the cadmium complexes with imidazole, benzimidazole and phenanthroline donor-ligands, see Deng et al. (2006a,b, 2007).

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); 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 (Sheldrick, 1997).

Figures top
[Figure 1] Fig. 1. Molecular structure of the title compound with 30% probability ellipsoid for the non-H atoms. Dashed lines indicate O—H···O hydrogen bonds.
[Figure 2] Fig. 2. Chain structure of the title complex along the a axis formed by hydrogen-bonding interactions, with the N—H···O O—H···O O—H···Cl hydrogen bonds denoted by dashed lines. H atoms not involved in hydrogen bonding have been omitted.
2,2'-[m-Phenylenebis(methyleneimino)]dipyridinium dichloridobis(4-formylbenzoato-κ2O,O')cadmate(II) dihydrate top
Crystal data top
(C18H20N4)[CdCl2(C8H5O3)2]·2H2OF(000) = 824
Mr = 809.95Dx = 1.567 Mg m3
Monoclinic, P2/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yacCell parameters from 10612 reflections
a = 7.7856 (16) Åθ = 3.1–27.5°
b = 11.956 (2) ŵ = 0.85 mm1
c = 18.509 (4) ÅT = 295 K
β = 94.84 (3)°Prism, colorless
V = 1716.8 (6) Å30.36 × 0.29 × 0.18 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3918 independent reflections
Radiation source: fine-focus sealed tube2592 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.057
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = 109
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1515
Tmin = 0.750, Tmax = 0.862l = 2323
16167 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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.098H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + 4.8999P]
where P = (Fo2 + 2Fc2)/3
3918 reflections(Δ/σ)max < 0.001
235 parametersΔρmax = 1.18 e Å3
5 restraintsΔρmin = 1.51 e Å3
Crystal data top
(C18H20N4)[CdCl2(C8H5O3)2]·2H2OV = 1716.8 (6) Å3
Mr = 809.95Z = 2
Monoclinic, P2/nMo Kα radiation
a = 7.7856 (16) ŵ = 0.85 mm1
b = 11.956 (2) ÅT = 295 K
c = 18.509 (4) Å0.36 × 0.29 × 0.18 mm
β = 94.84 (3)°
Data collection top
Rigaku R-AXIS RAPID
diffractometer
3918 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
2592 reflections with I > 2σ(I)
Tmin = 0.750, Tmax = 0.862Rint = 0.057
16167 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0415 restraints
wR(F2) = 0.098H atoms treated by a mixture of independent and constrained refinement
S = 1.10Δρmax = 1.18 e Å3
3918 reflectionsΔρmin = 1.51 e Å3
235 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.75000.53198 (4)0.25000.03870 (14)
Cl10.49551 (16)0.65424 (11)0.25523 (7)0.0566 (3)
O1W0.3005 (5)0.4707 (4)0.3449 (2)0.0804 (12)
H1W10.337 (7)0.526 (4)0.321 (3)0.121*
H1W20.201 (4)0.452 (5)0.327 (3)0.121*
O10.9408 (4)0.3811 (3)0.30373 (16)0.0529 (8)
O20.7587 (4)0.4687 (3)0.36951 (16)0.0486 (8)
O31.1884 (5)0.0472 (3)0.6110 (2)0.0783 (12)
N10.4510 (5)0.3320 (3)0.4498 (3)0.0532 (10)
H1N0.409 (6)0.386 (3)0.423 (2)0.064*
N20.5264 (5)0.2507 (3)0.3447 (2)0.0486 (10)
H2N0.495 (6)0.312 (2)0.323 (2)0.058*
C10.8746 (6)0.3968 (4)0.3627 (2)0.0403 (10)
C20.9362 (5)0.3271 (3)0.4277 (2)0.0357 (9)
C30.9058 (6)0.3627 (4)0.4967 (2)0.0431 (11)
H30.84700.42930.50300.052*
C40.9632 (6)0.2992 (4)0.5562 (2)0.0457 (11)
H40.94480.32410.60260.055*
C51.0478 (5)0.1988 (4)0.5477 (2)0.0427 (11)
C61.0754 (6)0.1623 (4)0.4780 (2)0.0466 (11)
H61.13040.09440.47150.056*
C71.0212 (6)0.2268 (4)0.4191 (2)0.0447 (11)
H71.04190.20280.37280.054*
C81.1105 (7)0.1334 (4)0.6124 (3)0.0597 (14)
H81.08780.16130.65750.072*
C90.4429 (7)0.3363 (5)0.5225 (3)0.0658 (15)
H90.39780.39940.54340.079*
C100.4993 (7)0.2502 (5)0.5646 (3)0.0691 (16)
H100.49470.25280.61460.083*
C110.5647 (7)0.1570 (5)0.5314 (3)0.0615 (14)
H110.60450.09670.55980.074*
C120.5720 (6)0.1522 (4)0.4585 (2)0.0466 (11)
H120.61380.08850.43710.056*
C130.5161 (5)0.2434 (4)0.4161 (2)0.0421 (11)
C140.5600 (5)0.1570 (4)0.2978 (2)0.0440 (11)
H14A0.64320.10740.32330.053*
H14B0.61060.18490.25520.053*
C150.3994 (5)0.0913 (4)0.2741 (2)0.0342 (9)
C160.3974 (6)0.0243 (4)0.2739 (2)0.0499 (11)
H160.49620.06370.28990.060*
C170.25000.0812 (6)0.25000.064 (2)
H170.25000.15900.25000.076*
C180.25000.1479 (5)0.25000.0358 (13)
H180.25000.22570.25000.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0447 (3)0.0372 (3)0.0335 (2)0.0000.00057 (18)0.000
Cl10.0639 (8)0.0584 (8)0.0477 (7)0.0228 (6)0.0067 (6)0.0049 (6)
O1W0.061 (2)0.087 (3)0.091 (3)0.001 (2)0.007 (2)0.033 (3)
O10.066 (2)0.058 (2)0.0358 (18)0.0016 (17)0.0064 (15)0.0077 (16)
O20.0547 (19)0.0426 (18)0.0472 (18)0.0057 (16)0.0026 (14)0.0094 (16)
O30.100 (3)0.062 (3)0.070 (3)0.033 (2)0.007 (2)0.013 (2)
N10.048 (2)0.043 (3)0.067 (3)0.0032 (19)0.001 (2)0.004 (2)
N20.053 (2)0.040 (2)0.050 (2)0.0052 (19)0.0097 (19)0.0072 (19)
C10.043 (3)0.034 (2)0.042 (3)0.007 (2)0.004 (2)0.001 (2)
C20.034 (2)0.036 (2)0.036 (2)0.0032 (18)0.0009 (17)0.0023 (19)
C30.048 (3)0.038 (2)0.042 (3)0.005 (2)0.002 (2)0.001 (2)
C40.054 (3)0.047 (3)0.036 (2)0.005 (2)0.000 (2)0.004 (2)
C50.043 (3)0.041 (3)0.042 (3)0.002 (2)0.003 (2)0.006 (2)
C60.053 (3)0.043 (3)0.044 (3)0.011 (2)0.002 (2)0.000 (2)
C70.048 (3)0.049 (3)0.036 (2)0.006 (2)0.003 (2)0.003 (2)
C80.074 (4)0.057 (3)0.047 (3)0.010 (3)0.000 (3)0.009 (3)
C90.057 (3)0.058 (4)0.084 (4)0.011 (3)0.016 (3)0.023 (3)
C100.076 (4)0.085 (5)0.049 (3)0.021 (3)0.016 (3)0.016 (3)
C110.072 (4)0.062 (4)0.050 (3)0.007 (3)0.004 (3)0.006 (3)
C120.056 (3)0.043 (3)0.042 (3)0.002 (2)0.008 (2)0.002 (2)
C130.037 (2)0.043 (3)0.045 (3)0.011 (2)0.002 (2)0.004 (2)
C140.037 (2)0.057 (3)0.038 (2)0.002 (2)0.0004 (19)0.008 (2)
C150.036 (2)0.041 (2)0.027 (2)0.0027 (19)0.0061 (16)0.0030 (19)
C160.053 (3)0.043 (3)0.053 (3)0.009 (2)0.001 (2)0.003 (2)
C170.072 (5)0.035 (4)0.081 (6)0.0000.009 (4)0.000
C180.042 (3)0.033 (3)0.032 (3)0.0000.004 (3)0.000
Geometric parameters (Å, º) top
Cd1—O2i2.333 (3)C5—C61.396 (6)
Cd1—O22.333 (3)C5—C81.477 (6)
Cd1—Cl1i2.4707 (12)C6—C71.372 (6)
Cd1—Cl12.4707 (12)C6—H60.9300
Cd1—O1i2.490 (3)C7—H70.9300
Cd1—O12.490 (3)C8—H80.9300
Cd1—C1i2.750 (4)C9—C101.342 (8)
Cd1—C12.750 (4)C9—H90.9300
O1W—H1W10.86 (5)C10—C111.390 (7)
O1W—H1W20.86 (5)C10—H100.9300
O1—C11.260 (5)C11—C121.357 (6)
O2—C11.260 (5)C11—H110.9300
O3—C81.197 (6)C12—C131.392 (6)
N1—C131.350 (6)C12—H120.9300
N1—C91.353 (7)C14—C151.510 (6)
N1—H1N0.86 (4)C14—H14A0.9700
N2—C131.332 (6)C14—H14B0.9700
N2—C141.455 (6)C15—C161.382 (6)
N2—H2N0.86 (3)C15—C181.386 (5)
C1—C21.508 (6)C16—C171.375 (6)
C2—C71.385 (6)C16—H160.9300
C2—C31.387 (6)C17—C16ii1.375 (6)
C3—C41.381 (6)C17—H170.9300
C3—H30.9300C18—C15ii1.386 (5)
C4—C51.384 (6)C18—H180.9300
C4—H40.9300
O2i—Cd1—O2142.15 (16)C3—C4—C5120.8 (4)
O2i—Cd1—Cl1i96.55 (8)C3—C4—H4119.6
O2—Cd1—Cl1i105.65 (8)C5—C4—H4119.6
O2i—Cd1—Cl1105.65 (8)C4—C5—C6119.2 (4)
O2—Cd1—Cl196.55 (8)C4—C5—C8119.6 (4)
Cl1i—Cd1—Cl1107.45 (7)C6—C5—C8121.1 (4)
O2i—Cd1—O1i54.40 (10)C7—C6—C5119.8 (4)
O2—Cd1—O1i96.45 (11)C7—C6—H6120.1
Cl1i—Cd1—O1i150.04 (8)C5—C6—H6120.1
Cl1—Cd1—O1i89.47 (8)C6—C7—C2120.9 (4)
O2i—Cd1—O196.45 (11)C6—C7—H7119.5
O2—Cd1—O154.40 (10)C2—C7—H7119.5
Cl1i—Cd1—O189.47 (8)O3—C8—C5124.9 (5)
Cl1—Cd1—O1150.04 (8)O3—C8—H8117.6
O1i—Cd1—O187.16 (15)C5—C8—H8117.6
O2i—Cd1—C1i27.16 (12)C10—C9—N1120.5 (5)
O2—Cd1—C1i120.56 (13)C10—C9—H9119.7
Cl1i—Cd1—C1i123.42 (10)N1—C9—H9119.7
Cl1—Cd1—C1i98.32 (9)C9—C10—C11118.2 (5)
O1i—Cd1—C1i27.24 (11)C9—C10—H10120.9
O1—Cd1—C1i92.15 (11)C11—C10—H10120.9
O2i—Cd1—C1120.56 (13)C12—C11—C10121.4 (5)
O2—Cd1—C127.16 (11)C12—C11—H11119.3
Cl1i—Cd1—C198.32 (9)C10—C11—H11119.3
Cl1—Cd1—C1123.42 (10)C11—C12—C13119.4 (5)
O1i—Cd1—C192.15 (11)C11—C12—H12120.3
O1—Cd1—C127.24 (11)C13—C12—H12120.3
C1i—Cd1—C1108.00 (18)N2—C13—N1117.6 (4)
H1W1—O1W—H1W2110 (5)N2—C13—C12124.6 (4)
C1—O1—Cd187.9 (3)N1—C13—C12117.7 (4)
C1—O2—Cd195.2 (3)N2—C14—C15112.8 (3)
C13—N1—C9122.8 (5)N2—C14—H14A109.0
C13—N1—H1N117 (3)C15—C14—H14A109.0
C9—N1—H1N120 (4)N2—C14—H14B109.0
C13—N2—C14124.8 (4)C15—C14—H14B109.0
C13—N2—H2N119 (3)H14A—C14—H14B107.8
C14—N2—H2N115 (3)C16—C15—C18118.6 (4)
O1—C1—O2122.5 (4)C16—C15—C14122.0 (4)
O1—C1—C2118.9 (4)C18—C15—C14119.4 (4)
O2—C1—C2118.6 (4)C17—C16—C15120.3 (5)
O1—C1—Cd164.8 (2)C17—C16—H16119.8
O2—C1—Cd157.7 (2)C15—C16—H16119.8
C2—C1—Cd1176.3 (3)C16—C17—C16ii120.6 (7)
C7—C2—C3119.4 (4)C16—C17—H17119.7
C7—C2—C1120.7 (4)C16ii—C17—H17119.7
C3—C2—C1119.9 (4)C15ii—C18—C15121.6 (6)
C4—C3—C2119.8 (4)C15ii—C18—H18119.2
C4—C3—H3120.1C15—C18—H18119.2
C2—C3—H3120.1
O2i—Cd1—O1—C1154.0 (2)O2—C1—C2—C319.0 (6)
O2—Cd1—O1—C10.3 (2)C7—C2—C3—C41.2 (6)
Cl1i—Cd1—O1—C1109.5 (2)C1—C2—C3—C4179.6 (4)
Cl1—Cd1—O1—C116.3 (3)C2—C3—C4—C51.4 (7)
O1i—Cd1—O1—C1100.3 (3)C3—C4—C5—C60.3 (7)
C1i—Cd1—O1—C1127.1 (2)C3—C4—C5—C8178.9 (4)
O2i—Cd1—O2—C146.1 (2)C4—C5—C6—C71.0 (7)
Cl1i—Cd1—O2—C177.5 (3)C8—C5—C6—C7177.6 (4)
Cl1—Cd1—O2—C1172.3 (2)C5—C6—C7—C21.2 (7)
O1i—Cd1—O2—C182.1 (3)C3—C2—C7—C60.1 (7)
O1—Cd1—O2—C10.3 (2)C1—C2—C7—C6179.1 (4)
C1i—Cd1—O2—C168.6 (3)C4—C5—C8—O3178.1 (5)
Cd1—O1—C1—O20.5 (4)C6—C5—C8—O30.5 (8)
Cd1—O1—C1—C2179.5 (3)C13—N1—C9—C100.6 (8)
Cd1—O2—C1—O10.5 (4)N1—C9—C10—C110.4 (8)
Cd1—O2—C1—C2179.4 (3)C9—C10—C11—C120.1 (8)
O2i—Cd1—C1—O130.4 (3)C10—C11—C12—C131.4 (8)
O2—Cd1—C1—O1179.5 (4)C14—N2—C13—N1167.1 (4)
Cl1i—Cd1—C1—O172.3 (2)C14—N2—C13—C1214.7 (7)
Cl1—Cd1—C1—O1170.4 (2)C9—N1—C13—N2176.4 (4)
O1i—Cd1—C1—O179.6 (3)C9—N1—C13—C121.9 (7)
C1i—Cd1—C1—O157.0 (2)C11—C12—C13—N2175.9 (4)
O2i—Cd1—C1—O2149.1 (2)C11—C12—C13—N12.3 (7)
Cl1i—Cd1—C1—O2108.2 (2)C13—N2—C14—C1583.6 (5)
Cl1—Cd1—C1—O29.2 (3)N2—C14—C15—C16136.2 (4)
O1i—Cd1—C1—O2100.0 (2)N2—C14—C15—C1845.5 (5)
O1—Cd1—C1—O2179.5 (4)C18—C15—C16—C170.2 (6)
C1i—Cd1—C1—O2122.5 (3)C14—C15—C16—C17178.2 (3)
O1—C1—C2—C719.8 (6)C15—C16—C17—C16ii0.1 (3)
O2—C1—C2—C7160.3 (4)C16—C15—C18—C15ii0.1 (3)
O1—C1—C2—C3161.0 (4)C14—C15—C18—C15ii178.3 (4)
Symmetry codes: (i) x+3/2, y, z+1/2; (ii) x+1/2, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···Cl10.86 (5)2.37 (5)3.209 (4)167 (6)
O1W—H1W2···O1iii0.86 (5)2.21 (4)3.035 (5)167 (5)
N1—H1N···O1W0.86 (4)1.90 (4)2.741 (6)164 (5)
N2—H2N···O1W0.86 (3)2.49 (3)3.164 (6)136 (4)
N2—H2N···O1i0.86 (3)2.57 (4)3.188 (5)129 (4)
Symmetry codes: (i) x+3/2, y, z+1/2; (iii) x1, y, z.

Experimental details

Crystal data
Chemical formula(C18H20N4)[CdCl2(C8H5O3)2]·2H2O
Mr809.95
Crystal system, space groupMonoclinic, P2/n
Temperature (K)295
a, b, c (Å)7.7856 (16), 11.956 (2), 18.509 (4)
β (°) 94.84 (3)
V3)1716.8 (6)
Z2
Radiation typeMo Kα
µ (mm1)0.85
Crystal size (mm)0.36 × 0.29 × 0.18
Data collection
DiffractometerRigaku R-AXIS RAPID
Absorption correctionMulti-scan
(ABSCOR; Higashi, 1995)
Tmin, Tmax0.750, 0.862
No. of measured, independent and
observed [I > 2σ(I)] reflections
16167, 3918, 2592
Rint0.057
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.041, 0.098, 1.10
No. of reflections3918
No. of parameters235
No. of restraints5
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)1.18, 1.51

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···Cl10.86 (5)2.37 (5)3.209 (4)167 (6)
O1W—H1W2···O1i0.86 (5)2.21 (4)3.035 (5)167 (5)
N1—H1N···O1W0.86 (4)1.90 (4)2.741 (6)164 (5)
N2—H2N···O1W0.86 (3)2.49 (3)3.164 (6)136 (4)
N2—H2N···O1ii0.86 (3)2.57 (4)3.188 (5)129 (4)
Symmetry codes: (i) x1, y, z; (ii) x+3/2, y, z+1/2.
 

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