Bis(cytosinium) aqua­penta­chlorido­indate(III)

Sofiane Bouacida; Ratiba Belhouas; Boubakeur Fantazi; Chaouki Boudaren; Thierry Roisnel

doi:10.1107/S1600536811004235

. 2011 Feb 12;67(Pt 3):m317–m318. doi: 10.1107/S1600536811004235

Bis(cytosinium) aquapentachloridoindate(III)

Sofiane Bouacida ^a,^*,^‡, Ratiba Belhouas ^a, Boubakeur Fantazi ^a, Chaouki Boudaren ^a, Thierry Roisnel ^b

PMCID: PMC3051970 PMID: 21522251

Abstract

The asymmetric unit of the title compound, (C₄H₆N₃O)₂[InCl₅(H₂O)], comprises two independent cytosinium cations and an aquapentachloridoindate anion. The In^III ion is in a slightly distorted octahedral coordination geometry. In the crystal, alternating layers of cations and anions are arranged along [010] and are linked via intermolecular N—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds, forming sheets parallel to (001). Additional stabilization within these sheeets is provided by weak intermolecular C—H⋯O interactions.

Related literature

For related structures, see: Bouacida (2008 ▶); Bouacida et al. (2005 ▶, 2009 ▶); Casellato et al. (1995 ▶); Cherouana et al. (2003 ▶). For standard bond lengths see: Allen et al. (1987 ▶).

Experimental

Crystal data

(C₄H₆N₃O)₂[InCl₅(H₂O)]
M _r = 534.32
Triclinic,
a = 6.863 (1) Å
b = 10.487 (2) Å
c = 12.765 (2) Å
α = 104.608 (1)°
β = 97.998 (1)°
γ = 98.121 (1)°
V = 865.3 (2) Å³
Z = 2
Mo Kα radiation
μ = 2.16 mm⁻¹
T = 295 K
0.18 × 0.09 × 0.07 mm

Data collection

Nonius KappaCCD diffractometer
18109 measured reflections
3933 independent reflections
3572 reflections with I > 2σ(I)
R _int = 0.032

Refinement

R[F ² > 2σ(F ²)] = 0.020
wR(F ²) = 0.048
S = 1.07
3929 reflections
214 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.35 e Å⁻³
Δρ_min = −0.61 e Å⁻³

Data collection: COLLECT (Nonius, 1998 ▶); cell refinement: SCALEPACK (Otwinowski & Minor, 1997 ▶); data reduction: DENZO (Otwinowski & Minor, 1997 ▶) and SCALEPACK; program(s) used to solve structure: SIR2002 (Burla et al., 2003 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: PLATON (Spek, 2009 ▶) and DIAMOND (Brandenburg et al., 2001 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811004235/lh5204sup1.cif

e-67-0m317-sup1.cif^{(18.8KB, cif)}

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811004235/lh5204Isup2.hkl

e-67-0m317-Isup2.hkl^{(188.6KB, hkl)}

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯Cl1ⁱ	0.80 (3)	2.52 (3)	3.3033 (17)	167 (2)
N2A—H2A⋯Cl4ⁱⁱ	0.86	2.41	3.2185 (18)	156
N2B—H2B⋯Cl2ⁱⁱⁱ	0.86	2.47	3.2774 (18)	157
O1W—H2W⋯Cl2ⁱⁱ	0.78 (3)	2.49 (3)	3.2667 (18)	174 (3)
N6A—H6A⋯Cl3ⁱⁱⁱ	0.86	2.37	3.2104 (17)	164
N6B—H6B⋯Cl5ⁱⁱ	0.86	2.38	3.2160 (18)	163
N7A—H71A⋯O1Aⁱ	0.86	2.19	2.965 (3)	150
N7B—H71B⋯O1Wⁱⁱⁱ	0.86	2.38	3.226 (3)	168
N7A—H72A⋯Cl1ⁱⁱ	0.86	2.69	3.471 (2)	152
N7B—H72B⋯O1B^iv	0.86	2.22	2.987 (3)	149
C4A—H4A⋯O1Aⁱ	0.93	2.30	3.068 (3)	140
C4B—H4B⋯O1B^iv	0.93	2.28	3.051 (3)	140

Open in a new tab

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

Acknowledgments

This work was supported by the Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, CHEMS, Université Mentouri-Constantine, Algeria.

supplementary crystallographic information

Comment

The title compound, was prepared as part of our ongoing studies of hydrogen-bonding interaction in the crystal structures of protonated amines (Bouacida, 2008; Bouacida et al., 2009). The asymmetric unit of the title compound (I) is shown in Fig. 1. The bond distances (Allen et al. 1987) and angles are within the ranges of accepted values. In the title compound the imine N atom is protonated as in other related structures (Bouacida et al., 2005; Casellato, et al. 1995; Cherouana et al., 2003). The In atom is six-coordinated (by five chlorine atoms and one water molecule) forming a slightly-distorted octahedral geometry. In the crystal structure alternating layers of cations and anions are arranged along [010] and are linked via intermolecular N—H···O, O—H···Cl and N—H···Cl hydrogen bonds to form a two-dimensional sheets parallel to (001) (see Fig. 2). Additional stabilization within these sheeets is provided by weak intermolecular C—H···O interactions.

Experimental

A solution of 1 mmol InCl₃ and 2 mmol cytosine in hydrochloric acid was slowly evaporated to dryness over a period of two weeks yielding red crystals suitable for X-ray diffraction.