catena Poly[[(2,2′ bi­pyridine κ2N,N′)manganese(II)] μ 3,5 di­nitro 2 oxidobenzoato κ4O,O′:O′,O2]

(1)metal-organic papers Acta Crystallographica Section E. Structure Reports Online. catena-Poly[[(2,20 -bipyridine-j2N,N0 )manganese(II)]l-3,5-dinitro-2-oxidobenzoato-j4O,O0 :O0 ,O2]. ISSN 1600-5368. Wen-Dong Song,a* Xian-Xia Guob and Guo Rong-Fab a. College of Science, Guang Dong Ocean University, Zhan Jiang 524088, People’s Republic of China, and bCollege of Agriculture, Guang Dong Ocean University, Zhan Jiang 524088, People’s Republic of China. In the title complex, [Mn(C7H2N2O7)(C10H8N2)]n, the MnII atom has a distorted octahedral coordination geometry, defined by two N atoms from the 2,20 -bipyridine ligand and four O atoms from two 3,5-dinitrosalicylate dianions. One carboxylate O atom acts as a bridge between adjacent metal centres to form a one-dimensional chain. The Mn  Mn ˚ . The crystal packing is stabilized by distance is 4.315 (6) A intermolecular C—H  O hydrogen interactions.. Received 30 January 2007 Accepted 2 February 2007. Correspondence e-mail: songwd60@126.com. Comment Key indicators Single-crystal X-ray study T = 293 K ˚ Mean (C–C) = 0.003 A R factor = 0.036 wR factor = 0.097 Data-to-parameter ratio = 15.5 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.. Molecular self-assembly of supramolecular architectures has received much attention during recent decades (Tao et al., 2000; Choi & Jeon, 2003). The structures and properties of such systems depend on the coordination and geometric preferences of both the central metal ions and the bridging building blocks, as well as on the influence of weaker noncovalent interactions, such as hydrogen bonds and – stacking interactions. As a building block, 3,5-dinitrosalicylatate is a multidentate carboxylate ligand and hydroxy ligand with both rigid and flexible parts, which has multiple coordination possibilities. Hence, 3,5-dinitrosalicylatate is an excellent candidate for the construction of supramolecular complexes. However, there have been few reports to date on the coordination chemistry of 3,5-dinitrosalicylatate. Recently, we reported the structures of three polymers, [Zn(C7H2N2O7)(C12H8N2)]n (Song & Xi, 2006) [Zn(C3H4N2)4](C7H2N2O7)2 (Huang et al., 2007) and [Ca2(C7H2N2O7)2(H2O)2]n (Song et al., 2007).. # 2007 International Union of Crystallography All rights reserved. Acta Cryst. (2007). E63, m737–m739. doi:10.1107/S1600536807005739. Song et al.. . [Mn(C7H2N2O7)(C10H8N2)]. m737.

(2) metal-organic papers Crystal data [Mn(C7H2N2O7)(C10H8N2)] Mr = 437.23 Monoclinic, P21 =c ˚ a = 8.8952 (4) A ˚ b = 23.8304 (12) A ˚ c = 8.5796 (4) A  = 102.616 (3) ˚3 V = 1774.76 (15) A. Z=4 Dx = 1.636 Mg m3 Mo K radiation  = 0.80 mm1 T = 293 (2) K Block, yellow 0.25  0.11  0.10 mm. Data collection 11040 measured reflections 4050 independent reflections 3077 reflections with I > 2(I) Rint = 0.028 max = 27.5. Bruker APEX-II area-detector diffractometer ’ and ! scans Absorption correction: multi-scan (SADABS; Sheldrick, 1996) Tmin = 0.826, Tmax = 0.925. Refinement Figure 1 The asymmetric unit of (I), showing the atomic numbering scheme. NonH atoms are shown as 30% probability displacement ellipsoids.. Refinement on F 2 R[F 2 > 2(F 2)] = 0.036 wR(F 2) = 0.097 S = 1.02 4050 reflections 262 parameters H-atom parameters constrained. w = 1/[ 2(Fo2) + (0.0467P)2 + 0.4483P] where P = (Fo2 + 2Fc2)/3 (/)max = 0.002 ˚ 3 max = 0.38 e A ˚ 3 min = 0.28 e A. Table 1 ˚ ,  ). Selected geometric parameters (A Mn1—O3i Mn1—O2i Mn1—O1. 2.0687 (14) 2.1047 (14) 2.2140 (15). Mn1—N2 Mn1—N1 Mn1—O2. 2.2230 (17) 2.2501 (18) 2.4370 (14). Figure 2 A packing diagram of (I), showing the hydrogen bonds as dashed lines.. We have now isolated a new one-dimensional MnII complex, [Mn(C10H8N2)(C7H2N2O7)2]n, (I), obtained by the reaction of 3,5-dinitrosalicylatate, 2,20 -bipyridine and manganese(II) chloride in aqueous solution, and present its crystal structure here. The MnII centre in (I) presents a distorted octahedral geometry (Fig. 1) defined by four O atoms from two 3,5dinitrosalicylatate ligands and two N atoms from one 2,20 bipyridine ligand. Selected parameters of the MnII coordination polyhedron are given in Table 1. One carboxylate O atom acts as a bridge between two metal centres to form a onedimensional chain extending along the c axis, with an ˚ . In the crystal packing, the Mn  Mn separation of 4.315 (6) A chains are linked by weak C—H  O hydrogen interactions (Table 2 and Fig. 2).. Experimental The title complex was prepared by the addition of a stoichiometric amount of manganese(II) chloride (20 mmol) and 2,20 -bipyridine (20 mmol) to a hot aqueous solution of 3,5-dinitrosalicylic acid (20 mmol). The pH was then adjusted to 7.0–8.0 with NaOH (30 mmol). The resulting solution was filtered and yellow single crystals suitable for X-ray analysis were obtained at room temperature over several days on slow evaporation of the solvent (yield 68%).. m738. Song et al.. . [Mn(C7H2N2O7)(C10H8N2)]. O3i—Mn1—O2i O3i—Mn1—O1 O2i—Mn1—O1 O3i—Mn1—N2 O2i—Mn1—N2 O1—Mn1—N2 O3i—Mn1—N1 O2i—Mn1—N1. 84.44 (6) 105.97 (6) 100.35 (6) 96.01 (6) 116.41 (7) 138.76 (6) 168.59 (6) 100.56 (6). O1—Mn1—N1 N2—Mn1—N1 O3i—Mn1—O2 O2i—Mn1—O2 O1—Mn1—O2 N2—Mn1—O2 N1—Mn1—O2. 83.37 72.58 96.86 155.72 55.87 87.65 82.83. (6) (6) (6) (7) (5) (6) (6). Symmetry code: (i) x; y þ 32; z  12.. Table 2 ˚ ,  ). Hydrogen-bond geometry (A D—H  A. D—H. H  A. D  A. D—H  A. C13—H13  O1 C3—H3  O7ii C7—H7  O1ii C10—H10  O6iii. 0.93 0.93 0.93 0.93. 2.42 2.55 2.53 2.53. 2.745 3.206 3.247 3.193. 101 128 134 129. (3) (3) (3) (3). Symmetry codes: (ii) x  1; y; z; (iii) x þ 1; y  12; z þ 32.. All H atoms were placed in calculated positions with C—H = ˚ and refined using a riding model with Uiso(H) = 1.2Ueq(C). 0.93 A Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL. Acta Cryst. (2007). E63, m737–m739.

(3) metal-organic papers The authors acknowledge Guang Dong Ocean University for supporting this work.. References Bruker (1998). SMART (Version 5.0) and SHELXTL (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA. Bruker (1999). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.. Acta Cryst. (2007). E63, m737–m739. Choi, K. Y. & Jeon, Y. M. (2003). Inorg. Chem. Commun. 6, 1294–1296. Huang, F., Song, W.-D. & Li, S.-D. (2007). Acta Cryst. E63, m388–m389. Sheldrick, G. M. (1996). SADABS. University of Go¨ttingen, Germany. Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Go¨ttingen, Germany. Song, W.-D., Guo, X.-X. & Zhang, C.-H. (2007). Acta Cryst. E63, m399–m401. Song, W.-D. & Xi, D.-L. (2006). Acta Cryst. E62, m3083–m3085. Tao, J., Tong, M. L. & Chen, X. M. (2000). J. Chem. Soc. Dalton Trans. pp. 3669–3674.. Song et al.. . [Mn(C7H2N2O7)(C10H8N2)]. m739.

(4) supporting information. supporting information Acta Cryst. (2007). E63, m737–m739. [https://doi.org/10.1107/S1600536807005739]. catena-Poly[[(2,2′-bipyridine-κ2N,N′)manganese(II)]-µ-3,5-dinitro-2oxidobenzoato-κ4O,O′:O′,O2] Wen-Dong Song, Xian-Xia Guo and Guo Rong-Fa catena-Poly[[2,2′-bipyridine-κ2N,N′)manganese(II)]-µ-3,5- dinitro-2-oxidobenzoato-κ4O,O′:O′,O2] Crystal data [Mn(C7H2N2O7)(C10H8N2)] Mr = 437.23 Monoclinic, P21/c Hall symbol: -P 2ybc a = 8.8952 (4) Å b = 23.8304 (12) Å c = 8.5796 (4) Å β = 102.616 (3)° V = 1774.76 (15) Å3 Z=4. F(000) = 884 Dx = 1.636 Mg m−3 Mo Kα radiation, λ = 0.71073 Å Cell parameters from 3252 reflections θ = 2.4–26.0° µ = 0.80 mm−1 T = 293 K Block, yellow 0.25 × 0.11 × 0.10 mm. Data collection Bruker APEX-II area-detector diffractometer Radiation source: fine-focus sealed tube Graphite monochromator φ and ω scans Absorption correction: multi-scan (SADABS; Sheldrick, 1996) Tmin = 0.826, Tmax = 0.925. 11040 measured reflections 4050 independent reflections 3077 reflections with I > 2σ(I) Rint = 0.028 θmax = 27.5°, θmin = 1.7° h = −11→11 k = −30→27 l = −10→10. Refinement Refinement on F2 Least-squares matrix: full R[F2 > 2σ(F2)] = 0.036 wR(F2) = 0.097 S = 1.02 4050 reflections 262 parameters 0 restraints Primary atom site location: structure-invariant direct methods. Acta Cryst. (2007). E63, m737–m739. Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H-atom parameters constrained w = 1/[σ2(Fo2) + (0.0467P)2 + 0.4483P] where P = (Fo2 + 2Fc2)/3 (Δ/σ)max = 0.002 Δρmax = 0.38 e Å−3 Δρmin = −0.29 e Å−3. sup-1.

(5) supporting information 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 F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 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 (Å2). C1 H1 C2 H2 C3 H3 C4 H4 C5 C6 C7 H7 C8 H8 C9 H9 C10 H10 C11 C12 C13 H13 C14 C15 H15 C16 C17 Mn1 N1 N2 N3 N4 O1 O2 O3. x. y. z. Uiso*/Ueq. 0.3483 (3) 0.4414 0.2761 (3) 0.3185 0.1402 (4) 0.0890 0.0794 (3) −0.0129 0.1570 (2) 0.0996 (2) −0.0394 (3) −0.1012 −0.0860 (3) −0.1780 0.0053 (3) −0.0254 0.1430 (3) 0.2055 0.5742 (2) 0.6245 (2) 0.7058 (2) 0.7285 0.7531 (2) 0.7215 (3) 0.7523 0.6436 (2) 0.5892 (2) 0.42953 (3) 0.2909 (2) 0.19122 (19) 0.8387 (2) 0.6149 (3) 0.61876 (16) 0.47931 (17) 0.51650 (17). 0.86853 (10) 0.8681 0.91916 (11) 0.9522 0.91965 (11) 0.9533 0.87006 (11) 0.8700 0.82012 (9) 0.76430 (9) 0.75674 (10) 0.7875 0.70334 (12) 0.6978 0.65845 (10) 0.6220 0.66855 (9) 0.6382 0.80783 (8) 0.86008 (8) 0.89917 (8) 0.8911 0.94941 (9) 0.96332 (9) 0.9975 0.92505 (9) 0.87204 (8) 0.740159 (13) 0.81972 (7) 0.72035 (7) 0.98902 (8) 0.93789 (10) 0.79834 (6) 0.77408 (6) 0.83986 (6). 0.5062 (3) 0.4736 0.5123 (3) 0.4835 0.5618 (4) 0.5679 0.6027 (4) 0.6369 0.5925 (3) 0.6301 (3) 0.6743 (3) 0.6837 0.7045 (3) 0.7371 0.6857 (3) 0.7016 0.6429 (3) 0.6317 0.8242 (2) 0.9156 (2) 0.8450 (3) 0.7466 0.9185 (3) 1.0642 (3) 1.1129 1.1337 (3) 1.0668 (2) 0.59338 (4) 0.5451 (2) 0.6167 (2) 0.8418 (3) 1.2909 (3) 0.69801 (17) 0.86784 (17) 1.14472 (18). 0.0477 (6) 0.057* 0.0565 (7) 0.068* 0.0668 (8) 0.080* 0.0605 (7) 0.073* 0.0396 (5) 0.0371 (5) 0.0502 (6) 0.060* 0.0551 (7) 0.066* 0.0516 (6) 0.062* 0.0445 (5) 0.053* 0.0314 (4) 0.0304 (4) 0.0353 (5) 0.042* 0.0386 (5) 0.0415 (5) 0.050* 0.0372 (5) 0.0315 (4) 0.03214 (11) 0.0389 (4) 0.0371 (4) 0.0485 (5) 0.0558 (6) 0.0377 (3) 0.0379 (3) 0.0396 (4). Acta Cryst. (2007). E63, m737–m739. sup-2.

(6) supporting information O4 O5 O6 O7. 0.5144 (4) 0.6918 (3) 0.8664 (2) 0.8809 (2). 0.96911 (12) 0.91460 (15) 1.03553 (7) 0.97428 (8). 1.3019 (3) 1.4041 (3) 0.9027 (3) 0.7217 (2). 0.1187 (11) 0.1157 (10) 0.0663 (5) 0.0658 (5). Atomic displacement parameters (Å2). C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 Mn1 N1 N2 N3 N4 O1 O2 O3 O4 O5 O6 O7. U11. U22. U33. U12. U13. U23. 0.0477 (13) 0.0715 (18) 0.084 (2) 0.0609 (16) 0.0386 (11) 0.0313 (11) 0.0358 (12) 0.0351 (12) 0.0427 (13) 0.0392 (12) 0.0303 (10) 0.0294 (9) 0.0373 (11) 0.0399 (12) 0.0451 (13) 0.0398 (12) 0.0302 (10) 0.03116 (18) 0.0385 (10) 0.0311 (9) 0.0512 (12) 0.0668 (15) 0.0386 (8) 0.0461 (9) 0.0464 (9) 0.161 (3) 0.103 (2) 0.0824 (13) 0.0847 (14). 0.0448 (14) 0.0370 (13) 0.0371 (14) 0.0452 (15) 0.0370 (12) 0.0377 (12) 0.0473 (14) 0.0616 (17) 0.0439 (14) 0.0344 (12) 0.0296 (10) 0.0261 (10) 0.0325 (11) 0.0290 (11) 0.0281 (11) 0.0343 (11) 0.0275 (10) 0.02885 (18) 0.0361 (10) 0.0340 (9) 0.0353 (11) 0.0529 (13) 0.0380 (8) 0.0334 (8) 0.0346 (8) 0.112 (2) 0.199 (3) 0.0351 (10) 0.0562 (12). 0.0516 (15) 0.0629 (17) 0.086 (2) 0.084 (2) 0.0434 (13) 0.0416 (12) 0.0695 (18) 0.0714 (18) 0.0667 (17) 0.0580 (15) 0.0338 (11) 0.0351 (11) 0.0364 (12) 0.0478 (13) 0.0521 (14) 0.0389 (12) 0.0370 (11) 0.03706 (19) 0.0427 (11) 0.0454 (11) 0.0602 (14) 0.0531 (14) 0.0388 (8) 0.0349 (8) 0.0417 (9) 0.109 (2) 0.0429 (13) 0.0850 (14) 0.0681 (13). 0.0029 (11) 0.0039 (12) 0.0195 (13) 0.0148 (12) 0.0077 (9) 0.0032 (9) 0.0049 (10) −0.0106 (11) −0.0117 (11) −0.0039 (9) 0.0026 (8) −0.0008 (8) −0.0006 (9) −0.0048 (9) −0.0071 (9) −0.0046 (9) −0.0010 (8) 0.00311 (12) 0.0050 (8) 0.0018 (7) −0.0083 (9) −0.0230 (11) −0.0024 (6) −0.0109 (7) −0.0103 (6) 0.0439 (19) −0.001 (2) −0.0210 (9) −0.0151 (10). 0.0129 (11) 0.0192 (14) 0.0338 (18) 0.0340 (15) 0.0096 (10) 0.0063 (9) 0.0161 (12) 0.0176 (12) 0.0087 (12) 0.0063 (11) 0.0055 (8) 0.0060 (8) 0.0091 (9) 0.0116 (10) 0.0122 (11) 0.0115 (10) 0.0076 (9) 0.00890 (13) 0.0097 (8) 0.0067 (8) 0.0148 (10) 0.0250 (12) 0.0133 (7) 0.0105 (7) 0.0176 (7) 0.086 (2) 0.0096 (13) 0.0262 (11) 0.0418 (12). 0.0115 (11) 0.0108 (12) 0.0086 (14) 0.0058 (14) 0.0036 (10) −0.0028 (9) −0.0062 (12) −0.0105 (14) −0.0042 (12) −0.0055 (11) 0.0032 (8) −0.0002 (8) 0.0023 (9) 0.0064 (10) −0.0062 (10) −0.0057 (9) 0.0011 (9) −0.00364 (13) 0.0064 (8) −0.0020 (8) 0.0077 (10) −0.0190 (11) −0.0067 (7) −0.0018 (6) −0.0034 (7) −0.0076 (17) −0.0113 (17) 0.0025 (9) 0.0057 (10). Geometric parameters (Å, º) C1—N1 C1—C2 C1—H1 C2—C3 C2—H2 C3—C4 C3—H3 C4—C5. Acta Cryst. (2007). E63, m737–m739. 1.341 (3) 1.373 (3) 0.9300 1.366 (4) 0.9300 1.377 (4) 0.9300 1.388 (3). C12—C13 C12—C17 C13—C14 C13—H13 C14—C15 C14—N3 C15—C16 C15—H15. 1.396 (3) 1.428 (3) 1.375 (3) 0.9300 1.380 (3) 1.457 (3) 1.359 (3) 0.9300. sup-3.

(7) supporting information C4—H4 C5—N1 C5—C6 C6—N2 C6—C7 C7—C8 C7—H7 C8—C9 C8—H8 C9—C10 C9—H9 C10—N2 C10—H10 C11—O1 C11—O2 C11—C12. 0.9300 1.340 (3) 1.485 (3) 1.347 (3) 1.382 (3) 1.380 (3) 0.9300 1.374 (4) 0.9300 1.375 (3) 0.9300 1.342 (3) 0.9300 1.252 (2) 1.279 (2) 1.487 (3). C16—C17 C16—N4 C17—O3 Mn1—O3i Mn1—O2i Mn1—O1 Mn1—N2 Mn1—N1 Mn1—O2 N3—O7 N3—O6 N4—O4 N4—O5 O2—Mn1ii O3—Mn1ii. 1.427 (3) 1.459 (3) 1.282 (2) 2.0687 (14) 2.1047 (14) 2.2140 (15) 2.2230 (17) 2.2501 (18) 2.4370 (14) 1.223 (3) 1.227 (3) 1.183 (3) 1.195 (3) 2.1047 (14) 2.0687 (14). N1—C1—C2 N1—C1—H1 C2—C1—H1 C3—C2—C1 C3—C2—H2 C1—C2—H2 C2—C3—C4 C2—C3—H3 C4—C3—H3 C3—C4—C5 C3—C4—H4 C5—C4—H4 N1—C5—C4 N1—C5—C6 C4—C5—C6 N2—C6—C7 N2—C6—C5 C7—C6—C5 C8—C7—C6 C8—C7—H7 C6—C7—H7 C9—C8—C7 C9—C8—H8 C7—C8—H8 C8—C9—C10 C8—C9—H9 C10—C9—H9 N2—C10—C9 N2—C10—H10 C9—C10—H10 O1—C11—O2. 123.1 (2) 118.5 118.5 118.2 (2) 120.9 120.9 119.7 (2) 120.2 120.2 119.4 (2) 120.3 120.3 120.8 (2) 115.46 (18) 123.7 (2) 121.1 (2) 115.78 (19) 123.15 (19) 119.7 (2) 120.2 120.2 119.1 (2) 120.5 120.5 118.6 (2) 120.7 120.7 122.8 (2) 118.6 118.6 119.56 (18). C16—C15—C14 C16—C15—H15 C14—C15—H15 C15—C16—C17 C15—C16—N4 C17—C16—N4 O3—C17—C16 O3—C17—C12 C16—C17—C12 O3i—Mn1—O2i O3i—Mn1—O1 O2i—Mn1—O1 O3i—Mn1—N2 O2i—Mn1—N2 O1—Mn1—N2 O3i—Mn1—N1 O2i—Mn1—N1 O1—Mn1—N1 N2—Mn1—N1 O3i—Mn1—O2 O2i—Mn1—O2 O1—Mn1—O2 N2—Mn1—O2 N1—Mn1—O2 C5—N1—C1 C5—N1—Mn1 C1—N1—Mn1 C10—N2—C6 C10—N2—Mn1 C6—N2—Mn1 O7—N3—O6. 117.4 (2) 121.3 121.3 125.3 (2) 118.27 (19) 116.41 (18) 119.03 (18) 126.18 (18) 114.79 (17) 84.44 (6) 105.97 (6) 100.35 (6) 96.01 (6) 116.41 (7) 138.76 (6) 168.59 (6) 100.56 (6) 83.37 (6) 72.58 (6) 96.86 (6) 155.72 (7) 55.87 (5) 87.65 (6) 82.83 (6) 118.75 (19) 115.95 (14) 123.61 (15) 118.66 (19) 123.80 (14) 116.68 (14) 123.2 (2). Acta Cryst. (2007). E63, m737–m739. sup-4.

(8) supporting information O1—C11—C12 O2—C11—C12 C13—C12—C17 C13—C12—C11 C17—C12—C11 C14—C13—C12 C14—C13—H13 C12—C13—H13 C13—C14—C15 C13—C14—N3 C15—C14—N3. 119.42 (18) 120.90 (18) 119.88 (18) 117.03 (18) 123.06 (17) 121.1 (2) 119.4 119.4 121.50 (19) 119.6 (2) 118.9 (2). O7—N3—C14 O6—N3—C14 O4—N4—O5 O4—N4—C16 O5—N4—C16 C11—O1—Mn1 C11—O2—Mn1ii C11—O2—Mn1 Mn1ii—O2—Mn1 C17—O3—Mn1ii. 118.79 (19) 118.0 (2) 122.4 (3) 119.6 (3) 118.0 (2) 96.15 (12) 130.93 (13) 85.29 (11) 143.57 (7) 130.42 (13). Symmetry codes: (i) x, −y+3/2, z−1/2; (ii) x, −y+3/2, z+1/2.. Hydrogen-bond geometry (Å, º) D—H···A. D—H. H···A. D···A. D—H···A. C13—H13···O1 C3—H3···O7iii C7—H7···O1iii C10—H10···O6iv. 0.93 0.93 0.93 0.93. 2.42 2.55 2.53 2.53. 2.745 (3) 3.206 (3) 3.247 (3) 3.193 (3). 101 128 134 129. Symmetry codes: (iii) x−1, y, z; (iv) −x+1, y−1/2, −z+3/2.. Acta Cryst. (2007). E63, m737–m739. sup-5.

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Original Article Drug-drug interaction potential of 1,5-dicaffeylquinic acid, a new herbal drug for the treatment of hepatitis B and human immunodeficiency virus infection, based on the

ParFDA obtains results close to the top constrained phrase-based SMT with an average of 2.52 BLEU points difference using significantly less computation for building SMT systems than