Tris(acetonitrile-jN){2,6-bis[(diphenyl- phosphanyl)amino]-4-ethoxy-1,3,5-tria- zine-j 3 P,N 1 ,P 0 }iron(II) bis(tetrafluorido- borate) acetonitrile disolvate Moumita Koley, a Karl Kirchner a and Kurt Mereiter b * a Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163, A-1060 Vienna, Austria, and b Institute of Chemical Technology and Analytics, Vienna University of Technology, Getreidemarkt 9/164SC, A-1060 Vienna, Austria Correspondence e-mail: kurt.mereiter@tuwien.ac.at Received 19 November 2011; accepted 21 November 2011 Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.002 A ˚ ; R factor = 0.038; wR factor = 0.102; data-to-parameter ratio = 22.1. In the title compound, [Fe(CH 3 CN) 3 (C 29 H 27 N 5 OP 2 )](BF 4 ) 2 - 2CH 3 CN, the Fe II ion is octahedrally coordinated by a meridionally chelating tridentate pincer-type PNP ligand derived from 2,6-diamino-4-ethoxy-1,3,5-triazine and by three acetonitrile molecules. The four Fe—N bond lengths range from 1.9142 (12) to 1.9579 (11) A ˚ , while the Fe—P bonds are 2.2452 (4) and 2.2506 (4) A ˚ [P—Fe—P = 165.523 (14) ], consistent with Fe II in a low-spin state. Unlike related Fe PNP complexes based on 2,6-diaminopyridine, the BF 4 anions are not hydrogen bonded to the two NH groups of the pincer ligand but show instead anion– interactions with the triazine ring and acetonitrile molecules in addition to ten C—HF interactions. Most remarkable among these is an anion– (triazine) interaction with a short distance of 2.788 (2) A ˚ between one F and the centroid of the -acidic triazine ring. The corresponding shortest distance between this F atom and a triazine carbon atom is 2.750 (2) A ˚ . The two NH groups of the pincer ligand donate N—HN hydrogen bonds to the triazine N atom of a neighbouring complex and to an uncoordinated acetonitrile molecule. This last molecule is in a side-on head-to-tail association with the second uncoordi- nated acetonitrile at CN distances of 3.467 (2) and 3.569 (2) A ˚ . In contrast to several related compounds with diaminopyridine- instead of diaminotriazine-based PNP ligands, the title crystal structure is remarkably well ordered. This suggests that the diaminotriazine moiety exerts notable crystal structure stabilizing effects. Related literature For a review on PNP and PCP pincer complexes based on 2,6- diaminopyridine and 1,3-diaminobenzene, see: Benito-Gara- gorri & Kirchner (2008). For the crystal structures of related PNP pincer complexes, see: Benito-Garagorri et al. (2006). For weak hydrogen bonds, see Desiraju & Steiner (1999). For anion– interactions, see Gamez et al. (2007); Mooibroek et al. (2008); Manzano et al. (2008); Quinonero et al. (2010); Lu et al. (2009). For a description of the Cambridge Structural Data- base, see: Allen (2002). Experimental Crystal data [Fe(C 2 H 3 N) 3 (C 29 H 27 N 5 OP 2 )]- (BF 4 ) 2 2C 2 H 3 N M r = 958.24 Triclinic, P 1 a = 8.8548 (4) A ˚ b = 13.8402 (7) A ˚ c = 20.1352 (10) A ˚ = 71.399 (2) = 82.731 (2) = 72.789 (2) V = 2232.6 (2) A ˚ 3 Z =2 Mo K radiation = 0.49 mm 1 T = 100 K 0.58 0.36 0.30 mm Data collection Bruker SMART APEX CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2003) T min = 0.74, T max = 0.86 26262 measured reflections 12688 independent reflections 11076 reflections with I >2(I) R int = 0.017 Refinement R[F 2 >2(F 2 )] = 0.038 wR(F 2 ) = 0.102 S = 1.03 12688 reflections 573 parameters H-atom parameters constrained Á max = 0.74 e A ˚ 3 Á min = 0.44 e A ˚ 3 Table 1 Hydrogen-bond geometry (A ˚ , ). D—HA D—H HA DA D—HA N4—H4NN9 0.88 2.03 2.892 (2) 168 N5—H5NN3 i 0.88 2.12 2.966 (2) 162 C9—H9F7 0.95 2.53 3.276 (2) 135 C12—H12F4 0.95 2.56 3.280 (2) 133 C13—H13F2 ii 0.95 2.54 3.464 (2) 164 C21—H21F6 0.95 2.49 3.350 (2) 150 C25—H25F5 iii 0.95 2.42 3.365 (2) 174 C26—H26F5 i 0.95 2.50 3.144 (2) 125 C29—H29AF3 iv 0.98 2.35 3.239 (2) 151 C31—H31AF8 0.98 2.46 3.360 (2) 153 C33—H33BF4 0.98 2.49 3.191 (2) 128 C39—H39BF2 v 0.98 2.41 3.259 (3) 144 Symmetry codes: (i) x þ 1; y þ 1; z þ 1; (ii) x; y þ 2; z; (iii) x 1; y þ 1; z; (iv) x þ 1; y þ 2; z; (v) x þ 1; y 1; z. Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al. , 2006); software used to prepare material for publication: PLATON (Spek, 2009) and publCIF (Westrip, 2010). metal-organic compounds m1842 Koley et al. doi:10.1107/S1600536811049804 Acta Cryst. (2011). E67, m1842–m1843 Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368