= (1) V = (12) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections

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1 organic compounds Acta Crystallographica Section E Structure Reports Online ISSN S-Benzylisothiouronium nitrate P. Hemalatha a and V. Veeravazhuthi b * a Department of Physics, PSG College of Technology, Coimbatore , TamilNadu, India, and b Department of Physics, PSG College of Arts and Science, Coimbatore , TamilNadu, India Correspondence vv_vazhuthi@rediffmail.com Received 25 July 2008; accepted 18 August 2008 = (1) V = (12) Å 3 Z =4 Mo K radiation Data collection Bruker SMART APEX CCD areadetector diffractometer Absorption correction: none measured reflections Refinement R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections = 0.30 mm 1 T = 293 (2) K mm 2492 independent reflections 2282 reflections with I > 2(I) R int = parameters H-atom parameters constrained max = 1.08 e Å 3 min = 0.79 e Å 3 Key indicators: single-crystal X-ray study; T = 293 K; mean (C C) = Å; R factor = 0.074; wr factor = 0.229; data-to-parameter ratio = In the crystal structure of the title compound, C 8 H 11 N 2 S + NO 3, cations and anions are linked by intermolecular N HO hydrogen bonds, forming one-dimensional chains along [110]. Related literature For related literature, see: Barker & Powell (1998); Boyd (1989); Hemalatha et al. (2006); Zaccaro et al. (1999); Zyss et al. (1984). Table 1 Hydrogen-bond geometry (Å, ). D HA D H HA DA D HA N1 H1AO (4) 160 N1 H1BO3 i (4) 151 N2 H2AO (5) 164 N2 H2AO (4) 136 N2 H2BO1 ii (4) 152 Symmetry codes: (i) x þ 2; y; z; (ii) x þ 1; y þ 1; z. Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 and PARST (Nardelli, 1995). Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH2669). Experimental Crystal data C 8 H 11 N 2 S + NO 3 M r = Monoclinic, P2 1 =c a = (4) Å b = (5) Å c = (16) Å References Barker, J. & Powell, H. R. (1998). Acta Cryst. C54, Boyd, G. T. (1989). J. Opt. Soc. Am. B6, Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Hemalatha, P., Veeravazhuthi, V., Mallika, J., Narayanadass, S. K. & Mangalaraj, D. (2006). Cry. Res. Tec. 41, Nardelli, M. (1995). J. Appl. Cryst. 28, 659. Sheldrick, G. M. (2008). Acta Cryst. A64, Spek, A. L. (2003). J. Appl. Cryst. 36, Zaccaro, J., Lorutet, F. & Ibanez, A. (1999). J. Mater. Chem. 9, Zyss, J., Nicoud, J. F. & Koquillay, M. (1984). J. Chem. Phys. 81, doi: /s Hemalatha and Veeravazhuthi o1805

2 supporting information [doi: /s ] S-Benzylisothiouronium nitrate P. Hemalatha and V. Veeravazhuthi S1. Comment Organic molecular materials have many potential applications in integrated optics, and one of the most attractive applications is diode laser frequency doublers (Boyd, 1989). In the last two decades, extensive research has shown that organic crystals can exhibit nonlinear optical [NLO] efficiencies higher than those of inorganic materials (Zyss et al., 1984 & Zaccaro et al., 1999). Organic nonlinear optical materials are often formed by weak Vander Waals and hydrogen bonds and hence posses high degree of delocalization. Organic materials are molecular materials that offer unique opportunities for fundamental research as well as for technological applications. The title compound (I) is potentially in the above category of materials, therefore we have undertaken its crystal structure determination. The title molecule is shown in Fig. 1. The C N, S C bond lengths and C S C and N C N bond angles are comparable with the similar structure reported earlier (Barker & Powell, 1998). The bond angles for O1 N3 O3 is (4); O1 N3 O2 is (4); O3 N3 O2 is (3), indicating slight deviations in the bond angle from the expected 120 in terms of the sp 2 hybridization. In the title crystal structure, C 8 H 11 N 2 S, NO 3, cations and anions are linked by intermolecular N H O hydrogen bonds to form one-dimensional chains along [110] (Fig. 2). S2. Experimental S-benzylisothiouronium chloride (SBTC) was synthesized as reported earlier (Hemalatha et al., 2006). The solutions of SBTC (5 g m) and potassium nitrate (5 g m) were prepared in water separately. These solutions were mixed together, and then stirred for 1 hr at room temperature. The precipitate was filtered off and washed with triple distilled water and the product was recrystallized from 0.2 M nitric acid. Single crystals were grown by slow evaporation of a solution of the title compound in water. S3. Refinement All H-atoms were refined using a riding-model with d(c H) = 0.93 Å, U iso =1.2U eq (C) for aromatic, 0.97 Å, U iso = 1.2U eq (C) for CH 2 and 0.86Å for N-H with U iso (H) = 1.2U eq (N). sup-1

3 Figure 1 The molecular structure of title compound, showing 30% probability displacement ellipsoids. Figure 2 Part of the crystal structure of (I) showing hydrogen bonds as dashed lines. sup-2

4 S-Benzylisothiouronium nitrate Crystal data C 8 H 11 N 2 S + NO 3 M r = Monoclinic, P2 1 /c Hall symbol: -P 2ybc a = (4) Å b = (5) Å c = (16) Å β = (1) V = (12) Å 3 Z = 4 Data collection Bruker SMART APEXCCD area-detector diffractometer Radiation source: fine-focus sealed tube Graphite monochromator ω scans measured reflections 2492 independent reflections Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 136 parameters 0 restraints Primary atom site location: structure-invariant direct methods F(000) = 480 D x = Mg m 3 Mo Kα radiation, λ = Å Cell parameters from 1296 reflections θ = µ = 0.30 mm 1 T = 293 K Needle, colorless mm 2282 reflections with I > 2σ(I) R int = θ max = 28.0, θ min = 1.7 h = 7 7 k = 10 9 l = Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H-atom parameters constrained w = 1/[σ 2 (F o2 ) + (0.1605P) P], where P = (F o 2 + 2F c2 )/3 (Δ/σ) max < Δρ max = 1.08 e Å 3 Δρ min = 0.79 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 C (5) (3) (13) (6) H * C (6) (4) (13) (7) H * sup-3

5 C (6) (4) (13) (7) H * C (5) (4) (14) (7) H * C (4) (3) (12) (6) H * C (4) (3) (11) (5) C (5) (4) (12) (7) H7A * H7B * C (4) (3) (10) (5) N (4) (3) (10) (6) H1A * H1B * N (4) (3) (10) (6) H2A * H2B * N (5) (4) (12) (7) O (6) (5) (17) (13) O (6) (5) (14) (10) O (5) (4) (11) (8) S (11) (10) (3) (3) Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 C (13) (12) (15) (10) (11) (11) C (19) (15) (15) (13) (13) (11) C (19) (15) (16) (13) (14) (12) C (14) (14) (19) (10) (13) (13) C (12) (12) (14) (10) (11) (11) C (11) (10) (13) (8) (9) (9) C (16) (13) (15) (11) (12) (11) C (12) (12) (11) (9) (9) (9) N (14) (13) (13) (11) (11) (11) N (14) (12) (13) (10) (11) (10) N (14) (16) (16) (12) (12) (13) O (2) (2) (3) (18) (2) (2) O (19) (3) (18) (19) (15) (19) O (19) (18) (14) (15) (13) (13) S (4) (5) (5) (2) (3) (3) Geometric parameters (Å, º) C1 C (4) C7 H7A C1 C (4) C7 H7B C1 H C8 N (3) C2 C (5) C8 N (3) sup-4

6 C2 H C8 S (3) C3 C (5) N1 H1A C3 H N1 H1B C4 C (4) N2 H2A C4 H N2 H2B C5 C (3) N3 O (4) C5 H N3 O (4) C6 C (4) N3 O (4) C7 S (3) C2 C1 C (3) C6 C7 H7A C2 C1 H S1 C7 H7A C6 C1 H C6 C7 H7B C1 C2 C (3) S1 C7 H7B C1 C2 H H7A C7 H7B C3 C2 H N1 C8 N (2) C4 C3 C (3) N1 C8 S (2) C4 C3 H N2 C8 S (19) C2 C3 H C8 N1 H1A C3 C4 C (3) C8 N1 H1B C3 C4 H H1A N1 H1B C5 C4 H C8 N2 H2A C4 C5 C (3) C8 N2 H2B C4 C5 H H2A N2 H2B C6 C5 H O1 N3 O (4) C1 C6 C (2) O1 N3 O (4) C1 C6 C (2) O3 N3 O (3) C5 C6 C (3) C8 S1 C (12) C6 C7 S (17) C6 C1 C2 C3 0.7 (4) C4 C5 C6 C (2) C1 C2 C3 C4 0.9 (5) C1 C6 C7 S (3) C2 C3 C4 C5 1.0 (5) C5 C6 C7 S (3) C3 C4 C5 C6 0.9 (4) N1 C8 S1 C (3) C2 C1 C6 C5 0.6 (4) N2 C8 S1 C (2) C2 C1 C6 C (2) C6 C7 S1 C (2) C4 C5 C6 C1 0.7 (4) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A N1 H1A O (4) 160 N1 H1B O3 i (4) 151 N2 H2A O (5) 164 N2 H2A O (4) 136 N2 H2B O1 ii (4) 152 Symmetry codes: (i) x+2, y, z; (ii) x+1, y+1, z. sup-5

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