organic papers 4-Methylpyridinium bis(pyrocatecholato-j 2 O,O 0 )- borate catechol solvate

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1 organic papers Acta Crystallographica Section E Structure Reports Online ISSN Methylpyridinium bis(pyrocatecholato-j 2 O,O 0 )- borate catechol solvate R. Angharad Baber, Jonathan P. H. Charmant,* Jonathan D. Moore, Nicholas C. Norman and A. Guy Orpen School of Chemistry, University of Bristol, Bristol BS8 1TS, England Correspondence jon.charmant@bris.ac.uk Key indicators Single-crystal X-ray study T = 100 K Mean (C±C) = AÊ R factor = wr factor = Data-to-parameter ratio = 16.1 For details of how these key indicators were automatically derived from the article, see Unlike the previously reported salts of the 4-methylpyridinium cation and the bis(pyrocatecholato)borate anion [Clegg et al. (1998). Acta Cryst. C54, 1875±1880], the title compound, C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2, is a solvate containing a molecule of catechol. The crystal packing is in uenced by NÐHO and OÐHO hydrogen bonds. Comment In addition to the ammonium cations [NH 4 ] + (Goddard et al., 1993) and [NH 2 Me 2 ] + (Clegg, Elsegood et al., 1998), the bis(pyrocatecholato)borate anion [B(1,2-O 2 C 6 H 4 ) 2 ] has been found to crystallize with a number of pyridinium cations. These include [2-MeC 5 H 4 NH] + and two polymorphs containing [4-MeC 5 H 4 NH] + (Clegg, Scott et al., 1998). [NHEt 3 ] + (Mohr et al., 1990) and the unsubstituted pyridinium cation [C 5 H 5 NH] + (Grif n et al., 1996) also form salts with [B(1,2-O 2 C 6 H 4 ) 2 ], although in these cases a molecule of catechol is incorporated into the structure. The structures of [1,10-phenH][B(1,2-O 2 C 6 H 4 ) 2 ] (phen = phenanthroline), and its dichloromethane solvate (Clegg, Scott et al., 1998) have also been determined as has the structure of the phosphonium salt [PHMe 3 ][B(1,2-O 2 C 6 H 4 ) 2 ] (Clegg, Scott et al., 1998) and a range of salts containing cationic rhodium or iridium phosphine complexes (Clegg et al., 1999). In this paper, we report the structure of a [4-MeC 5 H 4 NH] + salt of [(C 6 H 4 O 2 ) 2 B] that, unlike the crystal structures previously reported for salts of [4- MeC 5 H 4 NH] + and [(C 6 H 4 O 2 ) 2 B] (Clegg, Scott et al., 1998), but in common with the pyridinium and triethylammonium salts, includes a molecule of catechol in the structure. Received 20 May 2004 Accepted 1 June 2004 Online 12 June 2004 # 2004 International Union of Crystallography Printed in Great Britain ± all rights reserved The molecular structure of (I) is shown in Fig. 1. The crystal structure contains hydrogen bonds between the catechol molecules and the catecholate ligands of the [B(1,2- O 2 C 6 H 4 ) 2 ] anions. The 4-methylpyridinium cations also form hydrogen bonds to the catechol molecules, producing a ribbon structure (see Fig. 2). These ribbons crosslink through hydrogen bonds between the catecholate ligands and pyridinium cations to form a one-dimensional hydrogen-bonded polymer (see Fig. 3). o1140 Baber et al. C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2 DOI: /S Acta Cryst. (2004). E60, o1140±o1142

2 organic papers Figure 2 Stick representation (colour code: C grey, H white, O red, B pink, N blue) of the hydrogen-bonded (dashed lines) ribbon polymers formed in (I). Figure 1 The molecular structure of (I), showing displacement ellipsoids drawn at the 50% probability level. The solvent catechol molecule has been transformed by the symmetry operation (x, y, z 1). Experimental B 2 (cat) 3 (0.1 g, mmol) was dissolved in CH 2 Cl 2 (4 ml) in a small Schlenk tube to which 4-picoline (0.04 g, mmol) was added and the mixture stirred for 1 h at room temperature. After this time, hexane (4 ml) was added as an overlayer and solvent diffusion over a period of days at 243 K afforded colourless crystals of [4- MeC 5 H 4 NH][B(1,2-O 2 C 6 H 4 ) 2 ]. C 18 H 16 BNO 4 requires: N 4.35, C 67.30, H 5.00%; found: N 4.40, C 67.65, H 5.75%. 11 B{ 1 H} NMR: 13.2 (s). Although the microanalytical data are consistent with the formula [4±MeC 5 H 4 NH][B(1,2-O 2 C 6 H 4 ) 2 ], con rmed by X-ray crystallography, one (colourless) crystal examined was found to have the composition [4-MeC 5 H 4 NH][B(1,2-O 2 C 6 H 4 ) 2 ]1,2-(HO) 2 C 6 H 4. There are no obvious morphology differences between the two phases. Crystal data C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2 M r = Monoclinic, P2 1 =n a = (14) A Ê b = (17) A Ê c = (3) A Ê = (11) V = (6) A Ê 3 Z =4 D x = Mg m 3 Data collection Bruker SMART APEX CCD areadetector diffractometer! scans Absorption correction: multi-scan (SADABS; Sheldrick, 2003) T min = 0.929, T max = measured re ections Re nement Re nement on F 2 R[F 2 >2(F 2 )] = wr(f 2 ) = S = re ections 299 parameters H atoms treated by a mixture of independent and constrained re nement D m = Mg m 3 Mo K radiation Cell parameters from 4189 re ections = 2.5±25.8 = 0.10 mm 1 T = 100 (3) K Block, colourless mm 4828 independent re ections 3973 re ections with I > 2(I)' R int = max = 27.5 h = 12! 12 k = 16! 16 l = 21! 21 w = 1/[ 2 (F o 2 ) + (0.0504P) P] where P =(F o 2 +2F c 2 )/3 (/) max < max = 0.29 e A Ê 3 min = 0.25 e A Ê 3 Figure 3 Cross-linking hydrogen bonds (dashed lines) between ribbons in (I). The colour code is as in Fig. 2. Table 1 Selected geometric parameters (A Ê, ). C1ÐO (17) C6ÐO (17) C7ÐO (17) C12ÐO (16) B1ÐO (19) O2ÐB1ÐO (11) O2ÐB1ÐO (12) O1ÐB1ÐO (12) O2ÐB1ÐO (12) O1ÐB1ÐO (12) Table 2 Hydrogen-bonding geometry (A Ê, ). B1ÐO (19) B1ÐO (19) C19ÐO (17) C24ÐO (18) O4ÐB1ÐO (11) C1ÐO1ÐB (11) C6ÐO2ÐB (11) C7ÐO3ÐB (11) C12ÐO4ÐB (11) DÐHA DÐH HA DA DÐHA N1ÐH1O (15) (18) (17) (14) N1ÐH1O5 i (15) (17) (18) (16) N1ÐH1O6 i (15) (17) (18) (14) O5ÐH5O3 ii (15) (16) (15) (17) O6ÐH6O4 iii (15) (16) (15) (18) Symmetry codes: (i) x; y; z 1; (ii) 2 x; 1 y; 1 z; (iii) 1 x; 1 y; 1 z. Acta Cryst. (2004). E60, o1140±o1142 Baber et al. C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2 o1141

3 organic papers The NH H atom of the pyridinium cation and all hydroxy H atoms were located in difference maps. Distance restraints of 0.88 (3) and 0.84 (3) A Ê were applied to the NÐH and OÐH bond lengths, respectively. Methyl H atoms were located using a rotating group re nement, with CÐH bond lengths constrained to 0.96 A Ê. All other H atoms were positioned in ideal geometries and re ned by riding on their carrier atom. All H atoms were assigned displacement parameters equal to 1.5 times (methyl and hydroxyl H atoms) or 1.2 times (all other H atoms) U eq of their parent atom. Data collection: SMART (Bruker, 2002); cell re nement: SAINT (Bruker, 2002); data reduction: SAINT and SHELXTL (Bruker, 2002); program(s) used to solve structure: SHELXTL; program(s) used to re ne structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL. References Bruker (2002). SMART, SAINT and SHELXTL. Bruker AXS Inc., Madison, Wisconsin, USA. Clegg, W., Elsegood, M. R. J., Lawlor, F. J., Norman, N. C., Pickett, N. L., Robins, E. G., Scott, A. J., Taylor, N. J. & Marder, T. B. (1998). Inorg. Chem. 37, 5289±5293. Clegg, W., Elsegood, M. R. J., Scott, A. J., Marder, T. B., Dai, C., Norman, N. C., Pickett, N. L. & Robins, E. G. (1999). Acta Cryst. C55, 733±739. Clegg, W., Scott, A. J., Lawlor, F. L., Norman, N. C., Marder, T. B., Dai, C. & Nguyen, P. (1998). Acta Cryst. C54, 1875±1880. Goddard, R., Niemeyer, C. M. & Reetz, M. T. (1993). Acta Cryst. C49, 402±404. Grif n, W. P., White, A. J. P. & Williams, D. J. (1996). Polyhedron, 15, 2835± Mohr, S., Heller, G., Timper, U. & Woller, K.-H. (1990). Z. Naturforsch. Teil B, 45, 308±322. Sheldrick, G. M. (2003). SADABS. University of GoÈttingen, Germany. o1142 Baber et al. C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2 Acta Cryst. (2004). E60, o1140±o1142

4 supporting information [ 4-Methylpyridinium bis(pyrocatecholato-κ 2 O,O )borate catechol solvate R. Angharad Baber, Jonathan P. H. Charmant, Jonathan D. Moore, Nicholas C. Norman and A. Guy Orpen (I) Crystal data C 6 H 8 N + C 12 H 8 BO 4 C 6 H 6 O 2 M r = Monoclinic, P2 1 /n Hall symbol: -P 2yn a = (14) Å b = (17) Å c = (3) Å β = (11) V = (6) Å 3 Z = 4 F(000) = 904 Data collection Bruker SMART APEX CCD area-detector diffractometer Radiation source: fine-focus sealed tube Graphite monochromator Detector resolution: pixels mm -1 ω scans Absorption correction: multi-scan (SADABS; Sheldrick, 2003) T min = 0.929, T max = Refinement Refinement on F 2 Least-squares matrix: full R[F 2 > 2σ(F 2 )] = wr(f 2 ) = S = reflections 299 parameters 3 restraints Primary atom site location: structure-invariant direct methods D x = Mg m 3 D m = Mg m 3 D m measured by not measured Mo Kα radiation, λ = Å Cell parameters from 4189 reflections θ = µ = 0.10 mm 1 T = 100 K Block, colourless mm measured reflections 4828 independent reflections 3973 reflections with I > 2σ(I) R int = θ max = 27.5, θ min = 2.0 h = k = l = 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 w = 1/[σ 2 (F o2 ) + (0.0504P) P] where P = (F o 2 + 2F c2 )/3 (Δ/σ) max < Δρ max = 0.29 e Å 3 Δρ min = 0.25 e Å 3 sup-1

5 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 (14) (12) (8) (3) C (16) (13) (9) (3) H * C (16) (14) (9) (4) H * C (16) (14) (9) (4) H * C (15) (13) (9) (3) H5A * C (14) (12) (8) (3) C (14) (10) (8) (3) C (15) (11) (9) (3) H * C (16) (11) (9) (3) H * C (16) (11) (9) (3) H * C (15) (10) (9) (3) H * C (14) (10) (8) (3) B (16) (13) (10) (3) O (10) (8) (6) (2) O (10) (8) (6) (2) O (10) (8) (6) (2) O (10) (8) (6) (2) C (2) (13) (10) (4) H13A * H13B * H13C * C (16) (11) (9) (3) C (16) (11) (9) (3) H * C (16) (11) (10) (3) H * C (17) (12) (10) (4) sup-2

6 H * C (16) (12) (10) (3) H * N (15) (10) (8) (3) H (18) (14) (9) 0.032* C (14) (11) (8) (3) C (15) (11) (8) (3) H * C (16) (12) (9) (3) H * C (16) (12) (9) (3) H * C (15) (12) (8) (3) H * C (14) (11) (8) (3) O (10) (8) (7) (2) H (15) (14) (11) 0.032* O (10) (8) (6) (2) H (15) (14) (12) 0.035* Atomic displacement parameters (Å 2 ) U 11 U 22 U 33 U 12 U 13 U 23 C (7) (8) (7) (6) (5) (6) C (8) (9) (7) (6) (6) (6) C (8) (11) (7) (7) (6) (7) C (8) (11) (7) (7) (6) (7) C (7) (9) (7) (6) (6) (6) C (7) (8) (7) (6) (5) (6) C (7) (6) (7) (5) (5) (5) C (7) (7) (7) (6) (6) (6) C (9) (7) (7) (6) (6) (6) C (9) (7) (7) (6) (6) (5) C (7) (7) (7) (5) (6) (5) C (7) (6) (7) (5) (5) (5) B (7) (8) (8) (6) (6) (6) O (5) (5) (5) (4) (4) (4) O (6) (5) (5) (4) (4) (4) O (5) (6) (5) (4) (4) (4) O (5) (5) (5) (4) (4) (4) C (12) (8) (8) (8) (8) (6) C (9) (6) (7) (6) (6) (5) C (8) (7) (8) (6) (6) (6) C (8) (7) (9) (6) (7) (6) C (9) (8) (8) (7) (7) (6) C (8) (8) (8) (6) (6) (6) N (8) (6) (6) (6) (6) (5) C (7) (7) (6) (5) (5) (5) sup-3

7 C (7) (8) (7) (6) (5) (6) C (9) (7) (7) (6) (6) (6) C (9) (8) (7) (6) (6) (6) C (7) (8) (7) (6) (5) (6) C (7) (7) (6) (6) (5) (5) O (5) (5) (6) (4) (4) (4) O (5) (6) (6) (4) (4) (4) Geometric parameters (Å, º) C1 O (17) C13 H13A C1 C (2) C13 H13B C1 C (2) C13 H13C C2 C (2) C14 C (2) C2 H C14 C (2) C3 C (3) C15 C (2) C3 H C15 H C4 C (2) C16 N (2) C4 H C16 H C5 C (2) C17 N (2) C5 H5A C17 C (2) C6 O (17) C17 H C7 O (17) C18 H C7 C (2) N1 H (14) C7 C (2) C19 O (17) C8 C (2) C19 C (2) C8 H C19 C (2) C9 C (2) C20 C (2) C9 H C20 H C10 C (2) C21 C (2) C10 H C21 H C11 C (19) C22 C (2) C11 H C22 H C12 O (16) C23 C (2) B1 O (19) C23 H B1 O (19) C24 O (18) B1 O (19) O5 H (14) B1 O (18) O6 H (15) C13 C (2) O1 C1 C (14) C12 O4 B (11) O1 C1 C (12) C14 C13 H13A C2 C1 C (14) C14 C13 H13B C1 C2 C (15) H13A C13 H13B C1 C2 H C14 C13 H13C C3 C2 H H13A C13 H13C C4 C3 C (15) H13B C13 H13C C4 C3 H C15 C14 C (14) sup-4

8 C2 C3 H C15 C14 C (15) C3 C4 C (14) C18 C14 C (15) C3 C4 H C16 C15 C (14) C5 C4 H C16 C15 H C6 C5 C (16) C14 C15 H C6 C5 H5A N1 C16 C (15) C4 C5 H5A N1 C16 H O2 C6 C (15) C15 C16 H O2 C6 C (12) N1 C17 C (15) C5 C6 C (14) N1 C17 H O3 C7 C (13) C18 C17 H O3 C7 C (12) C17 C18 C (15) C8 C7 C (13) C17 C18 H C7 C8 C (14) C14 C18 H C7 C8 H C17 N1 C (14) C9 C8 H C17 N1 H (12) C10 C9 C (13) C16 N1 H (12) C10 C9 H O5 C19 C (13) C8 C9 H O5 C19 C (12) C9 C10 C (13) C20 C19 C (13) C9 C10 H C19 C20 C (14) C11 C10 H C19 C20 H C12 C11 C (14) C21 C20 H C12 C11 H C22 C21 C (14) C10 C11 H C22 C21 H O4 C12 C (13) C20 C21 H O4 C12 C (12) C21 C22 C (14) C11 C12 C (13) C21 C22 H O2 B1 O (11) C23 C22 H O2 B1 O (12) C24 C23 C (14) O1 B1 O (12) C24 C23 H O2 B1 O (12) C22 C23 H O1 B1 O (12) O6 C24 C (13) O4 B1 O (11) O6 C24 C (12) C1 O1 B (11) C23 C24 C (13) C6 O2 B (11) C19 O5 H (12) C7 O3 B (11) C24 O6 H (12) O1 C1 C2 C (14) O3 B1 O2 C (13) C6 C1 C2 C3 0.5 (2) C8 C7 O3 B (14) C1 C2 C3 C4 0.3 (2) C12 C7 O3 B (15) C2 C3 C4 C5 0.3 (2) O2 B1 O3 C (12) C3 C4 C5 C6 0.7 (2) O1 B1 O3 C (12) C4 C5 C6 O (14) O4 B1 O3 C (14) C4 C5 C6 C1 0.4 (2) C11 C12 O4 B (14) O1 C1 C6 O (16) C7 C12 O4 B (15) C2 C1 C6 O (13) O2 B1 O4 C (12) O1 C1 C6 C (13) O1 B1 O4 C (12) sup-5

9 C2 C1 C6 C5 0.2 (2) O3 B1 O4 C (14) O3 C7 C8 C (13) C18 C14 C15 C (2) C12 C7 C8 C9 1.0 (2) C13 C14 C15 C (13) C7 C8 C9 C (2) C14 C15 C16 N1 0.0 (2) C8 C9 C10 C (2) N1 C17 C18 C (2) C9 C10 C11 C (2) C15 C14 C18 C (2) C10 C11 C12 O (13) C13 C14 C18 C (14) C10 C11 C12 C7 0.9 (2) C18 C17 N1 C (2) O3 C7 C12 O (15) C15 C16 N1 C (2) C8 C7 C12 O (12) O5 C19 C20 C (13) O3 C7 C12 C (12) C24 C19 C20 C (2) C8 C7 C12 C (2) C19 C20 C21 C (2) C2 C1 O1 B (15) C20 C21 C22 C (2) C6 C1 O1 B (15) C21 C22 C23 C (2) O2 B1 O1 C (14) C22 C23 C24 O (13) O4 B1 O1 C (12) C22 C23 C24 C (2) O3 B1 O1 C (12) O5 C19 C24 O (18) C5 C6 O2 B (14) C20 C19 C24 O (12) C1 C6 O2 B (15) O5 C19 C24 C (12) O1 B1 O2 C (14) C20 C19 C24 C (2) O4 B1 O2 C (12) Hydrogen-bond geometry (Å, º) D H A D H H A D A D H A N1 H1 O (2) 2.43 (2) (17) 114 (1) N1 H1 O5 i 0.87 (2) 2.10 (2) (18) 146 (2) N1 H1 O6 i 0.87 (2) 2.59 (2) (18) 119 (1) O5 H5 O3 ii 0.86 (2) 1.79 (2) (15) 173 (2) O6 H6 O4 iii 0.87 (2) 1.79 (2) (15) 174 (2) Symmetry codes: (i) x, y, z 1; (ii) x+2, y+1, z+1; (iii) x+1, y+1, z+1. sup-6

Experimental. Crystal data. C 19 H 19 N 3 O 3 M r = Monoclinic, C2=c a = (3) Å b = (2) Å c = (3) Å = 110.

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