organic compounds Melaminium acetate acetic acid solvate monohydrate

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1 organic compounds Acta Crystallographica Section C Crystal Structure Communications ISSN Melaminium acetate acetic acid solvate monohydrate Genivaldo Julio PerpeÂtuo a and Jan Janczak b,c * a Departamento de Fisica, Instituto de CieÃncias Exatas e BioloÂgicas, Universidade Federal de Ouro Preto, CEP , Ouro Preto, MG, Brazil, b Departamento de QuõÂmica, Instituto de CieÃncias Exatas, Universidade Federal de Minas Gerais, CEP , Belo Horizonte, MG, Brazil, and c Institute of Low Temperature and Structure Research, Polish Academy of Sciences, PO Box 1410, Wrocøaw, Poland Correspondence jjanek@dedalus.lcc.ufmg.br Received 24 October 2001 Accepted 17 December 2001 Online 23 January 2002 The crystals of the title new melaminium salt, 2,4,6-triamino- 1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, C 3 H 7 N 6 + CH 3 COO CH 3 COOHH 2 O, are built up from singly protonated melaminium residues, acetate anions, and acetic acid and water molecules. The melaminium residues are interconnected by NÐHN hydrogen bonds to form chains along the [010] direction. These chains of melaminium residues form stacks aligned along the a axis. The acetic acid molecules interact with the acetate anions via the H atom of their carboxylic acid groups and, together with the water molecules, form layers that are parallel to the (001) plane. The oppositely charged moieties interact via multiple NÐHO hydrogen bonds that stabilize a pseudo-two-dimensional stacking structure. Comment This study forms part of our investigation of the characterization of the hydrogen bonds formed by the melamine molecule in the solid state (Janczak & Perpe tuo, 2001a,b,c,d). The melamine molecule and its organic and inorganic complexes or salts can, via multiple hydrogen bonds, develop supramolecular structures by self-assembly of components which contain complementary arrays of hydrogen-bonding sites (MacDonald & Whitesides, 1994; Row, 1999; Krische & Lehn, 2000; Sherrington & Taskinen, 2001). To expand the understanding of the solid-state physical±organic chemistry of compounds containing multiple and different hydrogenbonding systems, we have studied the solid-state structure of singly protonated melaminium acetate acetic acid solvate monohydrate, (I), and the results are presented here. The asymmetric unit of (I) consists of two molecules, namely two melaminium residues protonated at one ring N atom, two acetate anions, two acetic acid molecules and two water molecules (Fig. 1). The two independent melaminium cations do not differ signi cantly, but the six-membered aromatic rings exhibit signi cant distortion from the ideal hexagonal form. The internal CÐNÐC angle at the protonated N atom (N2/N8) is signi cantly greater than the other two ring CÐNÐC angles (Table 1). This is a result of the steric effect of a lone-pair electron, predicted by the valence-shell electron-pair repulsion theory (VSEPR; Gillespie, 1963, 1992). As a result of the protonation of the melamine ring at atom N2/N8, the internal NÐCÐN angle containing only nonprotonated N atoms is signi cantly greater than either of the NÐCÐN angles containing both protonated and nonprotonated N atoms. This correlation between the internal CÐNÐC angles within the melaminium rings is quite similar to those reported for the crystals of barbituric acid with melamine (Zerkowski et al., 1994), melaminium phthalate (Janczak & Perpe tuo, 2001a), melaminium chloride hemihydrate (Janczak & Perpe tuo, 2001c) and bis(melaminium) sulfate dihydrate (Janczak & Perpe tuo, 2001d), i.e. those singly protonated melaminium salts that have been structurally characterized to date. The melaminium residues in the crystal of (I) are involved in nine hydrogen bonds, in seven of them as donor H and in the remaining two as acceptor H. The four NÐHN bonds link the melaminium residue with two neighbouring melaminium residues to form a chain (Fig. 2), while the ve NÐHO bonds link a melaminium residue with two acetate ions, two acetic acid molecules and one water molecule. The NÐHN hydrogen bonds are much more linear than the NÐHO bonds. The geometries of the two independent acetate ions do not differ signi cantly. The CÐO bond lengths in the acetate moieties indicate delocalization of the charge on both O atoms, since the CÐO bond lengths are intermediate between single Csp 2 ÐO and double Csp 2 O, and correlate well with values for carboxylate anions (1.247±1.262 A Ê ; Allen et al., 1987). One of the two independent acetate ions is involved as acceptor in four hydrogen bonds (O11 and O12), while the other acetate ion is involved in ve hydrogen bonds. Both independent acetic acid molecules exhibit similar geometry. The OH group of the COOH in both acetic acid molecules joins the acetate ions via OÐHO hydrogen bonds. The carbonyl O atom of COOH groups acts as acceptor in hydrogen bonds with the amine groups of two different melaminium residues. The slight differences in CÐO distances for equivalent bonds in the acetate ions, as well as in the acetic acid molecules, correlate with the number and strength of the hydrogen bonds in which the O atoms are involved (Table 2). The water molecules form a hydrogen-bonded dimeric structure (O1WÐH2W1O2W), with an OO distance of o112 # 2002 International Union of Crystallography DOI: /S Acta Cryst. (2002). C58, o112±o114

2 organic compounds Figure 1 A view of the molecular structure of (I), showing 50% probability displacement ellipsoids and the atom-numbering scheme. H atoms are shown as spheres of arbitrary radii. Figure 2 An [010] projection of the packing in (I) showing an NÐHNinterconnected melaminium chain, which interacts via NÐHO hydrogen bonds with the acetate anions and acetic acid and water molecules (3) A Ê, joining the hydrogen-bonded acetic acid±acetate moieties. The rst water molecule (O1W) is involved in three hydrogen bonds, in two of which it acts as donor H, with O2W of a water molecule and O32 of an acetate ion, and in the other as acceptor H, with the amine group of a melaminium residue. The second water molecule is involved in four hydrogen bonds, with two acetate ions, a water molecule and an amine group of a melaminium residue. Full details of the hydrogenbonding geometry are given in Table 2. In the crystal of (I), the melaminium residues form complementary planar positively charged chains interconnected by NÐHN hydrogen bonds, and these chains form stacks parallel to the (001) plane (Fig. 3). Within one Figure 3 A view of the molecular arrangement in the unit cell of (I), showing the hydrogen-bonding interactions (dashed lines). stack, the melaminium residues are separated by 3.25 A Ê. This is slightly shorter than the distance between -aromatic ring systems (3.4 A Ê ; Pauling, 1960) and indicates ± interaction between the melaminium rings. The hydrogenbonded acetic acid±acetate moieties are interconnected by the dimeric structure of the hydrogen-bonded water, forming negatively charged layers that are located parallel to the (001) plane. These oppositely charged moieties are extensively interconnected by multiple hydrogen bonds to form columnar supramolecular aggregates which are aligned along the a axis. Experimental Melamine was dissolved in a 20% solution of acetic acid and the resulting solution was evaporated slowly. After several days, colourless crystals of (I) appeared. Acta Cryst. (2002). C58, o112±o114 PerpeÂtuo and Janczak C 3 H 7 N 6 + C 2 H 3 O 2 C 2 H 4 O 2 H 2 O o113

3 organic compounds Table 1 Selected geometric parameters (A Ê, ). O11ÐC (2) O12ÐC (2) C12ÐC (3) O21ÐC (2) O22ÐC (2) C21ÐC (3) C1ÐN1ÐC (2) N1ÐC1ÐN (2) C2ÐN2ÐC (2) N3ÐC2ÐN (2) C2ÐN3ÐC (2) N1ÐC3ÐN (2) Crystal data C 3 H 7 N 6 + C 2 H 3 O 2 C 2 H 4 O 2 H 2 O M r = Triclinic, P1 a = (10) A Ê b = (2) A Ê c = (3) A Ê = (3) = (3) = (3) V = (4) A Ê 3 Z =4 Data collection Siemens P4 diffractometer!/2 scans Absorption correction: analytical, face-indexed (SHELXTL; Sheldrick, 1990) T min = 0.962, T max = measured re ections 4252 independent re ections 2141 re ections with I > 2(I) Re nement Re nement on F 2 R[F 2 >2(F 2 )] = wr(f 2 ) = S = re ections 347 parameters H atoms treated by a mixture of independent and constrained re nement O31ÐC (2) O32ÐC (2) C32ÐC (3) O41ÐC (2) O42ÐC (3) C41ÐC (3) C4ÐN7ÐC (2) N7ÐC4ÐN (2) C5ÐN8ÐC (2) N9ÐC5ÐN (2) C5ÐN9ÐC (2) N9ÐC6ÐN (2) D x = Mg m 3 D m = 1.39 Mg m 3 D m measured by otation Mo K radiation Cell parameters from 69 re ections = 9±16 = 0.12 mm 1 T = 293 (2) K Parallelepiped, colourless mm R int = max = 25.1 h = 8! 7 k = 14! 14 l = 18! 18 2 standard re ections every 50 re ections intensity decay: 0.8% w = 1/[ 2 (F o 2 ) + (0.0120P) P] where P =(F o 2 +2F c 2 )/3 (/) max = max = 0.15 e A Ê 3 min = 0.14 e A Ê 3 H atoms bonded to C and N atoms were treated as riding, with CÐ H = 0.96 and NÐH = 0.86 A Ê. The coordinates of the H atoms bonded to O atoms were re ned, and the resulting range of OÐH distances was 0.80 (2)±0.83 (2) A Ê. Data collection: XSCANS (Siemens, 1991); cell re nement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to re ne Table 2 Hydrogen-bonding geometry (A Ê, ). DÐHA DÐH HA DA DÐHA N2ÐH2O11 i (2) 168 N4ÐH4NAN (2) 176 N4ÐH4NBO12 i (2) 166 N5ÐH5NAN9 ii (2) 176 N5ÐH5NBO21 i (2) 133 N6ÐH6NAO1W (2) 157 N6ÐH6NBO41 ii (2) 173 N8ÐH8O (2) 167 N10ÐH10NN (2) 176 N10ÐH11NO (2) 155 N11ÐH12NN3 iii (2) 175 N11ÐH13NO (2) 134 N12ÐH14NO21 iv (2) 174 N12ÐH15NO2W i (2) 146 O22ÐH222O (2) 1.76 (2) (2) 171 (3) O42ÐH421O (3) 1.85 (2) (2) 167 (3) O1WÐH1W1O (2) 2.16 (2) (2) 141 (3) O1WÐH2W1O2W 0.80 (2) 2.10 (2) (2) 158 (3) O2WÐH1W2O (2) 1.86 (2) (2) 165 (3) O2WÐH2W2O32 v 0.80 (2) 2.20 (2) (2) 177 (3) Symmetry codes: (i) 1 x; 1 y; z; (ii) x; 1 y; z; (iii) x; y 1; z; (iv) 1 x; y; z; (v) x 1; y; z. structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1990); software used to prepare material for publication: SHELXL97. JJ thanks the CNPq foundation for nancial support. Supplementary data for this paper are available from the IUCr electronic archives (Reference: GD1181). Services for accessing these data are described at the back of the journal. References Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1987). J. Chem. Soc. Perkin Trans. 2, pp. S1±19. Gillespie, R. J. (1963). J. Chem. Educ. 40, 295±301. Gillespie, R. J. (1992). Chem. Soc. Rev. 21, 59±62. Janczak, J. & PerpeÂtuo, G. J. (2001a). Acta Cryst. C57, 123±125. Janczak, J. & PerpeÂtuo, G. J. (2001b). Acta Cryst. C57, 873±875. Janczak, J. & PerpeÂtuo, G. J. (2001c). Acta Cryst. C57, 1120±1122. Janczak, J. & PerpeÂtuo, G. J. (2001d). Acta Cryst. C57, 1431±1433. Krische, M. J. & Lehn, J. M. (2000). Struct. Bonding, 96, 3±29. MacDonald, J. C. & Whitesides, G. M. (1994). Chem. Rev. 94, 2383±2420. Pauling, L. (1960). The Nature of the Chemical Bond, 3rd ed., p Ithaca: Cornell University Press. Row, T. N. G. (1999). Coord. Chem. Rev. 183, 81±100. Sheldrick, G. M. (1990). SHELXTL. University of GoÈttingen, Germany. Sheldrick, G. M. (1997). SHELXL97 and SHELXS97. University of GoÈ ttingen, Germany. Sherrington, D. C. & Taskinen, K. A. (2001). Chem. Soc. Rev. 30, 83±91. Siemens (1991). XSCANS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Zerkowski, J. A., McDonald, J. C. & Whitesides, G. M. (1994). Chem. Mater. 6, 1250±1256. o114 PerpeÂtuo and Janczak C 3 H 7 N 6 + C 2 H 3 O 2 C 2 H 4 O 2 H 2 O Acta Cryst. (2002). C58, o112±o114

4 supporting information [doi: /s ] Melaminium acetate acetic acid solvate monohydrate Genivaldo Julio Perpétuo and Jan Janczak Computing details Data collection: XSCANS (Siemens, 1991); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1990); software used to prepare material for publication: SHELXL97. 2,4,6-triamino-1,3,5-triazine-1-ium acetate monohydrate acetic acid solvate Crystal data C 3 H 7 N 6+ C 2 H 3 O 2 H 2 O C 2 H 4 O 2 M r = Triclinic, P1 a = (1) Å b = (2) Å c = (3) Å α = (3) β = (3) γ = (3) V = (4) Å 3 Z = 4 F(000) = 560 Data collection Siemens P4 diffractometer Radiation source: fine-focus sealed tube Graphite monochromator ω/2θ scans Absorption correction: analytical face-indexed (SHELXTL; Sheldrick, 1990) T min = 0.962, T max = measured reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 347 parameters 7 restraints D x = Mg m 3 D m = 1.39 Mg m 3 D m measured by flotation Melting point: decomposition K Mo Kα radiation, λ = Å Cell parameters from 69 reflections θ = 9 16 µ = 0.12 mm 1 T = 293 K Parallelepiped, colourless mm 4252 independent reflections 2141 reflections with I > 2σ(I) R int = θ max = 25.1, θ min = 2.7 h = 8 7 k = l = standard reflections every 50 reflections intensity decay: 0.8% Primary atom site location: structure-invariant direct methods Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H atoms treated by a mixture of independent and constrained refinement sup-1

5 w = 1/[σ 2 (F o2 ) + (0.012P) P] where P = (F o 2 + 2F c2 )/3 (Δ/σ) max = Δρ max = 0.15 e Å 3 Δρ min = 0.14 e Å 3 Special details 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 F 2 against ALL reflections. The weighted R-factor wr and goodness of fit S are based on F 2, conventional R-factors R are based on F, with F set to zero for negative F 2. The threshold expression of F 2 > σ(f 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 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 (Å 2 ) x y z U iso */U eq N (2) (13) (10) (4) C (3) (16) (13) (5) N (2) (12) (10) (4) H * C (3) (16) (13) (5) N (2) (12) (10) (4) C (3) (16) (12) (5) N (2) (13) (10) (4) H4NA * H4NB * N (2) (13) (11) (5) H5NA * H5NB * N (2) (13) (10) (5) H6NA * H6NB * N (2) (12) (9) (4) C (3) (15) (12) (5) N (2) (12) (10) (4) H * C (3) (16) (12) (5) N (2) (12) (10) (4) C (3) (16) (12) (5) N (3) (13) (10) (5) H10N * H11N * N (2) (13) (10) (5) H12N * H13N * N (2) (13) (9) (5) H14N * H15N * sup-2

6 O (2) (11) (9) (4) O (3) (12) (10) (5) C (4) (18) (13) (6) H12A * H12B * H12C * C (4) (19) (14) (6) O (2) (12) (9) (5) O (3) (13) (10) (5) H (4) (18) (15) 0.105* C (3) (18) (14) (6) C (4) (18) (14) (7) H22A * H22B * H22C * O (2) (12) (9) (4) O (2) (12) (9) (4) C (4) (2) (13) (8) H32A * H32B * H32C * C (3) (19) (14) (6) O (3) (12) (9) (5) O (3) (13) (10) (5) H (4) (2) (17) 0.106* C (4) (19) (15) (6) C (4) (19) (14) (8) H42A * H42B * H42C * O1W (3) (14) (14) (5) H1W (4) (2) (18) 0.118* H2W (2) (2) (2) 0.118* O2W (3) (13) (14) (5) H1W (4) (16) (18) 0.113* H2W (3) (2) (19) 0.113* Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 N (10) (10) (9) (8) (8) (8) C (13) (11) (12) (10) (10) (9) N (11) (9) (9) (8) (8) (7) C (13) (11) (11) (10) (10) (9) N (11) (9) (10) (8) (8) (8) C (13) (12) (11) (10) (10) (9) N (12) (10) (9) (9) (9) (8) N (13) (11) (11) (10) (10) (9) sup-3

7 N (14) (10) (10) (10) (10) (8) N (11) (9) (9) (8) (8) (7) C (14) (11) (11) (10) (10) (9) N (12) (9) (9) (9) (9) (7) C (13) (12) (11) (10) (10) (9) N (11) (9) (9) (8) (8) (7) C (13) (11) (10) (10) (10) (9) N (14) (10) (10) (10) (10) (8) N (13) (9) (9) (9) (9) (8) N (14) (10) (9) (10) (9) (8) O (12) (9) (9) (9) (9) (8) O (15) (9) (10) (10) (10) (8) C (17) (15) (14) (14) (13) (12) C (17) (14) (13) (12) (12) (11) O (13) (10) (9) (9) (9) (8) O (14) (11) (10) (11) (10) (8) C (16) (13) (12) (12) (12) (10) C (2) (15) (14) (15) (14) (12) O (12) (9) (8) (9) (8) (8) O (12) (9) (9) (9) (8) (8) C (2) (17) (15) (15) (14) (13) C (16) (15) (13) (12) (12) (11) O (15) (10) (9) (10) (10) (8) O (15) (11) (9) (11) (10) (8) C (16) (15) (14) (13) (12) (12) C (2) (16) (14) (16) (15) (13) O1W (13) (12) (14) (11) (13) (10) O2W (14) (11) (14) (10) (11) (11) Geometric parameters (Å, º) N1 C (2) N12 H15N N1 C (2) O11 C (2) C1 N (2) O12 C (2) C1 N (2) C12 C (3) N2 C (2) C12 H12A N2 H C12 H12B C2 N (2) C12 H12C C2 N (2) O21 C (2) N3 C (2) O22 C (2) C3 N (2) O22 H (16) N4 H4NA C21 C (3) N4 H4NB C22 H22A N5 H5NA C22 H22B N5 H5NB C22 H22C N6 H6NA O31 C (2) N6 H6NB O32 C (2) N7 C (2) C32 C (3) sup-4

8 N7 C (2) C32 H32A C4 N (2) C32 H32B C4 N (2) C32 H32C N8 C (2) O41 C (2) N8 H O42 C (3) C5 N (2) O42 H (3) C5 N (2) C41 C (3) N9 C (2) C42 H42A C6 N (2) C42 H42B N10 H10N C42 H42C N10 H11N O1W H1W (16) N11 H12N O1W H2W (16) N11 H13N O2W H1W (16) N12 H14N O2W H2W (16) C1 N1 C (2) C6 N12 H14N N4 C1 N (2) C6 N12 H15N N4 C1 N (18) H14N N12 H15N N1 C1 N (2) C11 C12 H12A C2 N2 C (2) C11 C12 H12A C2 N2 H H12A C12 H12B C1 N2 H C11 C12 H12C N5 C2 N (19) H12A C12 H12C N5 C2 N (18) H12B C12 H12C N3 C2 N (2) O12 C11 O (2) C2 N3 C (2) O12 C11 C (2) N6 C3 N (18) O11 C11 C (2) N6 C3 N (18) C21 O22 H (19) N1 C3 N (2) O21 C21 O (2) C1 N4 H4NA O21 C21 C (2) C1 N4 H4NB O22 C21 C (19) H4NA N4 H4NB C21 C22 H22A C2 N5 H5NA C21 C22 H22B C2 N5 H5NB H22A C22 H22B H5NA N5 H5NB C21 C22 H22C C3 N6 H6NA H22A C22 H22C C3 N6 H6NB H22B C22 H22C H6NA N6 H6NB C31 C32 H32A C4 N7 C (2) C31 C32 H32B N10 C4 N (17) H32A C32 H32B N10 C4 N (17) C31 C32 H32C N7 C4 N (2) H32A C32 H32C C5 N8 C (2) H32B C32 H32C C5 N8 H O31 C31 O (2) C4 N8 H O31 C31 C (2) N11 C5 N (18) O32 C31 C (2) N11 C5 N (17) C41 O42 H (2) N9 C5 N (2) O41 C41 O (2) sup-5

9 C5 N9 C (2) O41 C41 C (2) N12 C6 N (17) O42 C41 C (19) N12 C6 N (17) C41 C42 H42A N9 C6 N (2) C41 C42 H42B C4 N10 H10N H42A C42 H42B C4 N10 H11N C41 C42 H42C H10N N10 H11N H42A C42 H42C C5 N11 H12N H42B C42 H42C C5 N11 H13N H1W1 O1W H2W1 97 (2) H12N N11 H13N H1W2 O2W H2W2 99 (2) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A N2 H2 O11 i (2) 168 N4 H4NA N (2) 176 N4 H4NB O12 i (2) 166 N5 H5NA N9 ii (2) 176 N5 H5NB O21 i (2) 133 N6 H6NA O1W (2) 157 N6 H6NB O41 ii (2) 173 N8 H8 O (2) 167 N10 H10N N (2) 176 N10 H11N O (2) 155 N11 H12N N3 iii (2) 175 N11 H13N O (2) 134 N12 H14N O21 iv (2) 174 N12 H15N O2W i (2) 146 O22 H222 O (2) 1.76 (2) (2) 171 (3) O42 H421 O (3) 1.85 (2) (2) 167 (3) O1W H1W1 O (2) 2.16 (2) (2) 141 (3) O1W H2W1 O2W 0.80 (2) 2.10 (2) (2) 158 (3) O2W H1W2 O (2) 1.86 (2) (2) 165 (3) O2W H2W2 O32 v 0.80 (2) 2.20 (2) (2) 177 (3) Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x, y 1, z; (iv) x+1, y, z; (v) x 1, y, z. sup-6

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