trans Tetra­aqua­bis­­(pyridazine 4 car­box­yl­ato κO)magnesium(II) dihydrate

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(1)metal-organic compounds Acta Crystallographica Section E. Experimental. Structure Reports Online. Crystal data. ISSN 1600-5368. trans-Tetraaquabis(pyridazine-4-carboxylato-jO)magnesium(II) dihydrate. ˚3 V = 849.3 (3) A Z=2 Mo K radiation  = 0.16 mm1 T = 293 K 0.24  0.22  0.08 mm. [Mg(C5H3N2O2)2(H2O)4]2H2O Mr = 378.59 Monoclinic, P21 =c ˚ a = 7.2571 (15) A ˚ b = 11.688 (2) A ˚ c = 10.550 (2) A  = 108.36 (3). Data collection. Wojciech Starosta and Janusz Leciejewicz* Institute of Nuclear Chemistry and Technology, ul. Dorodna 16, 03-195 Warszawa, Poland Correspondence e-mail: j.leciejewicz@ichtj.waw.pl Received 1 February 2011; accepted 3 February 2011 ˚; Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.003 A R factor = 0.036; wR factor = 0.122; data-to-parameter ratio = 13.5.. The crystal structure of the title compound, [Mg(C5H3N2O2)2(H2O)4]2H2O, is composed of centrosymmetric monomers in which an MgII ion is coordinated by two carboxylate O atoms from the two pyridazine-4-carboxylate ligands. The monomers linked by O—H  O and O—H  N hydrogen bonds into layers which are held together by hydrogen bonds in which solvent water O atoms act as donors and acceptors, resulting in a three-dimensional network.. Related literature For the crystal structure of a Pb(II) complex with pyridazine4-carboxylate and water ligands, see: Starosta & Leciejewicz, (2009). The structure of pyridazine-4-carboxylic acid hydrochloride was determined earlier (Starosta & Leciejewicz, 2008). The structure of a MgII complex with pyridazine-3carboxylate and water ligands has been also reported by Gryz et al. (2006).. 1873 independent reflections 1136 reflections with I > 2(I) Rint = 0.023 3 standard reflections every 200 reflections intensity decay: 1.3%. Kuma KM-4 four-circle diffractometer Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008) Tmin = 0.968, Tmax = 0.987 2007 measured reflections. Refinement R[F 2 > 2(F 2)] = 0.036 wR(F 2) = 0.122 S = 1.04 1873 reflections 139 parameters 6 restraints. H atoms treated by a mixture of independent and constrained refinement ˚ 3 max = 0.28 e A ˚ 3 min = 0.21 e A. Table 1 ˚ ,  ). Hydrogen-bond geometry (A D—H  A. D—H. H  A. D  A. D—H  A. O3—H31  O5 O4—H42  N1i O5—H51  N2ii O3—H32  O2iii O5—H52  O2iv O4—H41  O5v. 0.83 0.81 0.82 0.80 0.81 0.80. 1.97 2.01 1.98 1.92 1.97 1.97. 2.775 2.817 2.798 2.675 2.765 2.766. 164 172 179 159 168 175. (2) (2) (2) (2) (2) (2). (2) (2) (2) (2) (2) (2). (3) (2) (3) (2) (3) (3). (3) (3) (3) (3) (3) (3). Symmetry codes: (i) x; y; z þ 1; (ii) x þ 1; y þ 1; z; (iii) x þ 1; y þ 1; z þ 1; (iv) x þ 1; y þ 12; z þ 12; (v) x  1; y; z.. Data collection: KM-4 Software (Kuma, 1996); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.. Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KP2307).. References Gryz, M., Starosta, W. & Leciejewicz, J. (2006). Acta Cryst. E62, m123–m124. Kuma (1996). KM-4 Software. Kuma Diffraction Ltd, Wrocław, Poland. Kuma (2001). DATAPROC. Kuma Diffraction Ltd, Wrocław, Poland. Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England. Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Starosta, W. & Leciejewicz, J. (2008). Acta Cryst. E64, o461. Starosta, W. & Leciejewicz, J. (2009). Acta Cryst. E65, m1291.. m316. Starosta and Leciejewicz. doi:10.1107/S1600536811004168. Acta Cryst. (2011). E67, m316.

(2) supporting information. supporting information Acta Cryst. (2011). E67, m316. [doi:10.1107/S1600536811004168]. trans-Tetraaquabis(pyridazine-4-carboxylato-κO)magnesium(II) dihydrate Wojciech Starosta and Janusz Leciejewicz S1. Comment The structure of the title compound (I) is built of monomeric molecules in which the Mg+2 located in an inversion centre is chelated by two carboxylate atoms each donated by one of symmetry ralated ligand molecules and by two pairs of aqua O atoms resulting in a slightly distorted octahedral geometry. The carboxylate O1, O1(i) and aqua O3, O3(i) atoms form an equatorial plane, aqua O4 and O4(i) atoms are at the axial positions. The observed Mg—O bond lengths and bond angles are almost the same as reported for the complex with pyridazine-3-carboxylate and water ligands (Gryz et al., 2006). The pyridazine ring is planar with r.m.s. of 0.0046 (1) Å. The observed bond distances and angles are close to those reported for the parent acid (Starosta & Leciejewicz, 2008). The carboxylate group is rotated from the mean plane by 8.1 (1)°. Hydrogen bonds link the monomers to form molecular sheets. They operate between coordinated water O atoms as donors and uncoordinated carboxylate O atoms and pyridazine-N atoms in adjacent monomers as acceptors. The sheets are held together by hydrogen bonds in which crystal water molecules act as donors and acceptors resulting in a threedimensional network. The coordination mode reported in the structure of a MgII complex with pyridazine-3-carboxylate and water ligands is also octahedral but the MgII ion is coordinated by a pair of symmetry related N,O-chelating groups of the ligands and a pair of water O atoms (Gryz et al., 2006). The Pb(II) complex with the title ligand shows entirely different coordination mode. Two symmetry related metal ions form a dimer in which they are bridged by hetero-ring N atoms of two symmetry related ligands amd two aqua-O atoms. Each Pb(II) ion is also coordinated by both carboxylate O atoms of another ligand whose hetero-ring N atoms do not coordinate to Pb(II). (Starosta & Leciejewicz, 2009). S2. Experimental The title compound was obtained by mixing boiling aqueous solutions, one containig 2 mmols of pyridazine-4-carboxylic acid (Aldrich), the other 1 mmol of magnesium diacetate tetrahydrate (Aldrich). The mixture was boiled under reflux for two h, then cooled to room temperature and left to crystallise. A few days latter, colourless crystalline plates were found after evaporation to dryness. They were recrystallised from water several times until well formed single crystals were obtained. Crystals were washed with cold ethanol and dried in the air. S3. Refinement Water hydrogen atoms were located in a difference map and were allowed to ride on the parent atom with Uiso(H)=1.5Ueq(O). H atoms attached to pyridazine-ring C atoms were positioned at calculated positions and were treated as riding on the parent atoms, with C—H=0.93 Å and Uiso(H)=1.5Ueq(C).. Acta Cryst. (2011). E67, m316. sup-1.

(3) supporting information. Figure 1 A structural unit of (I) with atom labelling scheme and the 50% probability displacement ellipsoids. Symmetry code: (i) x + 1,-y + 1,-z + 1. (ii) x, y, z + 1.. Figure 2 Crystal packing of I. trans-Tetraaquabis(pyridazine-4-carboxylato-κO)magnesium(II) dihydrate Crystal data [Mg(C5H3N2O2)2(H2O)4]·2H2O Mr = 378.59 Monoclinic, P21/c a = 7.2571 (15) Å b = 11.688 (2) Å. Acta Cryst. (2011). E67, m316. c = 10.550 (2) Å β = 108.36 (3)° V = 849.3 (3) Å3 Z=2 F(000) = 396. sup-2.

(4) supporting information Dx = 1.480 Mg m−3 Mo Kα radiation, λ = 0.71073 Å Cell parameters from 25 reflections θ = 6–15°. µ = 0.16 mm−1 T = 293 K Plate, colourless 0.24 × 0.22 × 0.08 mm. Data collection Kuma KM-4 four-circle diffractometer Radiation source: fine-focus sealed tube Graphite monochromator profile data from ω/2θ scans Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008) Tmin = 0.968, Tmax = 0.987 2007 measured reflections. 1873 independent reflections 1136 reflections with I > 2σ(I) Rint = 0.023 θmax = 27.7°, θmin = 2.7° h = −9→0 k = 0→15 l = −13→12 3 standard reflections every 200 reflections intensity decay: 1.3%. Refinement Refinement on F2 Least-squares matrix: full R[F2 > 2σ(F2)] = 0.036 wR(F2) = 0.122 S = 1.04 1873 reflections 139 parameters 6 restraints 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 w = 1/[σ2(Fo2) + (0.0628P)2 + 0.293P] where P = (Fo2 + 2Fc2)/3 (Δ/σ)max < 0.001 Δρmax = 0.28 e Å−3 Δρmin = −0.21 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 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). Mg1 O1 O2 N1 C7 N2 C5 H5 C4 C3. x. y. z. Uiso*/Ueq. 0.5000 0.3810 (2) 0.2156 (3) 0.2554 (3) 0.2921 (3) 0.1945 (3) 0.3386 (3) 0.3895 0.2765 (3) 0.2036 (3). 0.5000 0.54000 (14) 0.38329 (15) 0.58217 (18) 0.47760 (19) 0.47789 (17) 0.62622 (19) 0.6782 0.52021 (19) 0.4491 (2). 0.5000 0.29844 (14) 0.20927 (16) −0.19230 (18) 0.2019 (2) −0.16963 (18) 0.0395 (2) 0.1084 0.0639 (2) −0.0472 (2). 0.0236 (3) 0.0318 (4) 0.0453 (5) 0.0339 (5) 0.0284 (5) 0.0336 (5) 0.0311 (5) 0.037* 0.0260 (5) 0.0312 (5). Acta Cryst. (2011). E67, m316. sup-3.

(5) supporting information H3 C6 H6 O4 O5 O3 H31 H42 H51 H32 H52 H41. 0.1587 0.3231 (4) 0.3626 0.2870 (2) 0.9316 (3) 0.6662 (3) 0.751 (4) 0.267 (5) 0.896 (4) 0.711 (5) 0.905 (5) 0.187 (3). 0.3770 0.6534 (2) 0.7257 0.59132 (16) 0.67116 (16) 0.64863 (14) 0.642 (3) 0.586 (3) 0.628 (2) 0.656 (3) 0.7357 (18) 0.614 (2). −0.0338 −0.0916 (2) −0.1092 0.54856 (16) 0.38743 (16) 0.52618 (17) 0.489 (3) 0.620 (2) 0.323 (2) 0.6052 (19) 0.360 (3) 0.498 (3). 0.037* 0.0344 (5) 0.041* 0.0347 (4) 0.0358 (4) 0.0338 (4) 0.056 (10)* 0.058 (10)* 0.041 (8)* 0.062 (10)* 0.065 (11)* 0.048 (9)*. Atomic displacement parameters (Å2). Mg1 O1 O2 N1 C7 N2 C5 C4 C3 C6 O4 O5 O3. U11. U22. U33. U12. U13. U23. 0.0276 (5) 0.0389 (9) 0.0681 (13) 0.0380 (11) 0.0290 (11) 0.0374 (11) 0.0363 (12) 0.0223 (10) 0.0353 (12) 0.0408 (13) 0.0337 (9) 0.0403 (10) 0.0407 (10). 0.0249 (5) 0.0329 (8) 0.0384 (10) 0.0409 (11) 0.0335 (12) 0.0386 (11) 0.0314 (12) 0.0325 (12) 0.0309 (12) 0.0328 (12) 0.0476 (10) 0.0352 (10) 0.0342 (9). 0.0176 (5) 0.0207 (7) 0.0276 (8) 0.0239 (9) 0.0221 (10) 0.0221 (9) 0.0242 (10) 0.0221 (10) 0.0252 (11) 0.0305 (11) 0.0230 (8) 0.0269 (8) 0.0276 (9). −0.0002 (4) −0.0020 (7) −0.0184 (9) 0.0057 (9) 0.0032 (9) 0.0020 (8) 0.0000 (9) 0.0044 (8) 0.0003 (10) 0.0024 (10) 0.0114 (8) 0.0016 (8) −0.0055 (7). 0.0061 (4) 0.0052 (6) 0.0126 (8) 0.0111 (8) 0.0073 (9) 0.0056 (8) 0.0077 (9) 0.0052 (8) 0.0063 (9) 0.0125 (10) 0.0091 (7) 0.0035 (7) 0.0123 (8). 0.0006 (4) −0.0005 (6) −0.0026 (7) 0.0042 (8) −0.0013 (8) −0.0031 (7) −0.0046 (9) −0.0014 (8) −0.0028 (9) 0.0013 (10) 0.0051 (7) −0.0006 (7) 0.0010 (7). Geometric parameters (Å, º) Mg1—O4i Mg1—O4 Mg1—O1i Mg1—O1 Mg1—O3 Mg1—O3i Mg1—H32 O1—C7 O2—C7 N1—C6 N1—N2 C7—C4 N2—C3. 2.0714 (17) 2.0714 (17) 2.0807 (16) 2.0807 (16) 2.0829 (17) 2.0829 (17) 2.42 (3) 1.254 (3) 1.248 (3) 1.317 (3) 1.343 (3) 1.509 (3) 1.316 (3). C5—C4 C5—C6 C5—H5 C4—C3 C3—H3 C6—H6 O4—H42 O4—H41 O5—H51 O5—H52 O3—H31 O3—H32. 1.370 (3) 1.389 (3) 0.9300 1.398 (3) 0.9300 0.9300 0.809 (18) 0.798 (18) 0.819 (17) 0.809 (18) 0.828 (18) 0.799 (18). O4i—Mg1—O4 O4i—Mg1—O1i. 180.00 (6) 92.02 (7). O2—C7—O1 O2—C7—C4. 126.0 (2) 116.88 (19). Acta Cryst. (2011). E67, m316. sup-4.

(6) supporting information O4—Mg1—O1i O4i—Mg1—O1 O4—Mg1—O1 O1i—Mg1—O1 O4i—Mg1—O3 O4—Mg1—O3 O1i—Mg1—O3 O1—Mg1—O3 O4i—Mg1—O3i O4—Mg1—O3i O1i—Mg1—O3i O1—Mg1—O3i O3—Mg1—O3i O4i—Mg1—H32 O4—Mg1—H32 O1i—Mg1—H32 O1—Mg1—H32 O3—Mg1—H32 O3i—Mg1—H32 C7—O1—Mg1 C6—N1—N2. 87.99 (7) 87.98 (7) 92.02 (7) 180.0 90.95 (7) 89.05 (7) 90.88 (7) 89.12 (7) 89.05 (7) 90.95 (7) 89.12 (7) 90.88 (7) 180.000 (1) 95.0 (8) 85.0 (8) 72.6 (6) 107.4 (6) 18.6 (6) 161.4 (6) 129.89 (15) 119.35 (19). O1—C7—C4 C3—N2—N1 C4—C5—C6 C4—C5—H5 C6—C5—H5 C5—C4—C3 C5—C4—C7 C3—C4—C7 N2—C3—C4 N2—C3—H3 C4—C3—H3 N1—C6—C5 N1—C6—H6 C5—C6—H6 Mg1—O4—H42 Mg1—O4—H41 H42—O4—H41 H51—O5—H52 Mg1—O3—H31 Mg1—O3—H32 H31—O3—H32. 117.1 (2) 119.28 (19) 117.8 (2) 121.1 121.1 116.1 (2) 123.40 (19) 120.4 (2) 124.0 (2) 118.0 118.0 123.5 (2) 118.3 118.3 123 (2) 127 (2) 105 (3) 108 (3) 110 (2) 105 (2) 112 (3). Symmetry code: (i) −x+1, −y+1, −z+1.. Hydrogen-bond geometry (Å, º) D—H···A. D—H. H···A. D···A. D—H···A. O3—H31···O5 O4—H42···N1ii O5—H51···N2iii O3—H32···O2i O5—H52···O2iv O4—H41···O5v. 0.83 (2) 0.81 (2) 0.82 (2) 0.80 (2) 0.81 (2) 0.80 (2). 1.97 (2) 2.01 (2) 1.98 (2) 1.92 (2) 1.97 (2) 1.97 (2). 2.775 (3) 2.817 (2) 2.798 (3) 2.675 (2) 2.765 (3) 2.766 (3). 164 (3) 172 (3) 179 (3) 159 (3) 168 (3) 175 (3). Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, y, z+1; (iii) −x+1, −y+1, −z; (iv) −x+1, y+1/2, −z+1/2; (v) x−1, y, z.. Acta Cryst. (2011). E67, m316. sup-5.

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