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The unit cell of the title compound, [Mg(H2O)6]2(C8N2O8)·4H2O, contains two hex­aqua­magnesium(II) cations, one fully deprotonated pyrazine-2,3,5,6-tetra­carboxyl­ate [(2,3,5,6-PZTC)4-] anion with its geometrical centre situated at the inversion centre and four solvent water mol­ecules. The magnesium(II) ion is surrounded by six water mol­ecules with their O atoms located at the apices of a fairly regular octahedron. Mg-O bond distances range from 2.036 (1) to 2.113 (1) Å (mean value 2.065 Å). The carboxyl­ate groups are inclined to the pyrazine ring by 22.8 (1)and 99.1 (1)°. A three-dimensional network of hydrogen bonds is built up between the coordinated water mol­ecules and the carboxyl­ate O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805027406/bt6725sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805027406/bt6725Isup2.hkl
Contains datablock I

CCDC reference: 287464

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • H-atom completeness 25%
  • R factor = 0.042
  • wR factor = 0.137
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level A CHEMW01_ALERT_1_A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 689.7397 Formula weight given = 588.9800
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.216 Value of mu given = 0.206 CHEMW01_ALERT_1_C The difference between the given and expected weight for compound is greater 1 mass unit. Check that all hydrogen atoms have been taken into account. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.21 PLAT417_ALERT_2_C Short Inter D-H..H-D H142 .. H222 .. 2.10 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H161 .. H161 .. 2.12 Ang. PLAT751_ALERT_4_C Bond Calc 0.88297, Rep 0.883(3) ...... Senseless su O22 -H222 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 0.92655, Rep 0.9266(18) ...... Senseless su O22 -H221 1.555 1.555 PLAT752_ALERT_4_C Angle Calc 98.89, Rep 98.9(3) ...... Senseless su H222 -O22 -H221 1.555 1.555 1.555 PLAT755_ALERT_4_C D-H Calc 0.92655, Rep 0.9266(18) ...... Senseless su O22 -H221 1.555 1.555 PLAT755_ALERT_4_C D-H Calc 0.92655, Rep 0.9266(18) ...... Senseless su O22 -H221 1.555 1.555 PLAT755_ALERT_4_C D-H Calc 0.88297, Rep 0.883(3) ...... Senseless su O22 -H222 1.555 1.555 PLAT756_ALERT_4_C H...A Calc 2.29959, Rep 2.2996(14) ...... Senseless su H221 -O3 1.555 1.455 PLAT756_ALERT_4_C H...A Calc 2.48651, Rep 2.4865(18) ...... Senseless su H221 -O2 1.555 2.655 PLAT756_ALERT_4_C H...A Calc 2.22330, Rep 2.2234(17) ...... Senseless su H222 -O16 1.555 1.655
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C8 H132 Mg2 N2 O24 Atom count from _chemical_formula_moiety:C8 H32 Mg2 N2 O24 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C8 H132 Mg2 N2 O24 Atom count from the _atom_site data: C8 H32 Mg2 N2 O24 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 1 From the CIF: _chemical_formula_sum C8 H132 Mg2 N2 O24 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 8.00 8.00 0.00 H 132.00 32.00 100.00 Mg 2.00 2.00 0.00 N 2.00 2.00 0.00 O 24.00 24.00 0.00
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 19 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion

Comment top

The unit cell of the title compound contains two [Mg(H2O)6]2+ cations, one fully deprotonated pyrazine-2,3,5,6-tetracarboxylate [(2,3,5,6-PZTC)4−] anion and four solvation water molecules. Fig. 1 shows the molecules with the atom-numbering scheme; Fig. 2 shows the packing of the molecules. The geometrical centre of the (2,3,5,6-PZTC)4− anion is situated at a centre of symmetry. The deprotonated carboxylic groups are inclined to the plane of the pyrazine ring by 22.8 (s.u.?) and 99.1 (s.u.?)°. The bond distances and bond angles within the (2,3,5,6-PZTC)4− anion do not differ from those reported in structures of 3d transiton metal ion complexes with this ligand (Marioni et al., 1986, 1994; Graf et al., 1993). The magnesium ion and the surrounding six coordinated water molecules are located in general positions. The coordination polyhedron around the MgII ion is a fairly regular octahedron with typical bond distances and angles (Table 1). Four solvation water molecules complete the contents of the unit cell. The coordinated water molecules act as donors in a three-dimensional network of rather weak hydrogen bonds with O—H···O > 2.7 Å. The acceptors are the carboxylate O atoms of the anion molecules. Both solvation water molecules are donors for hydrogen bonds. The geometrical parameters of the hydrogen bond system are given in Table 2. Among metal complexes with pyrazine −2,3,5,6-tetracarboxylate, an ionic pattern has been reported in the MnII compound (Marioni et al., 1994). Its monoclinic structure contains [Mn(H2O)6]2+ cations and doubly deprotonated [H2(2,3,5,6-PZTC)]2− anions. Separate [Mg(H2O)6]2+ cations have also been observed in the structure of the copper complex [Mg(H2O)6]2+·[Cu(2,3,5,6-PZTC)(H2O)2]2−·2H2O, in which the ligand molecules are fully deprotonated and bridge the CuII ions to form catenated polyanions (Graf et al., 1993).

Experimental top

A hot aqueous solution (50 ml) containing magnesium acetate tetrahydrate (2 mmol) was added with constant stirring to a hot aqueous solution (50 ml) containing pyrazine-2,3,5,6- tetracarboxylic acid (1 mmol). After boiling for 1 h, the solution was left to crystallize at room temperature. After several days, colourless crystals were found in the mother liquid.

Refinement top

H atoms were found in Fourier maps and refined with isotropic displacement parameters. The U values of the H atoms bonded to O16 and O22 were set to 1.2Ueq of the parent atom. The positional parameters of the H atoms bonded to O22 were not refined. The O—H distances for the H atoms bonded to O16 were restrained to 0.82 (s.u.?) Å.

Computing details top

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, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1992); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. Atom-labelling scheme for the title compound. Non-H atoms are shown as 50% probability displacement ellipsoids. [Symmetry code: (i) −x + 2, −y, −z.]
[Figure 2] Fig. 2. Packing of molecules in the unit cell of compound (1).
Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate tetrahydrate top
Crystal data top
[Mg(H2O)6]2(C8N2O8)·4H2OZ = 1
Mr = 588.98F(000) = 310
Triclinic, P1Dx = 1.598 Mg m3
a = 6.7467 (13) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.1779 (18) ÅCell parameters from 25 reflections
c = 10.731 (2) Åθ = 6–15°
α = 102.95 (3)°µ = 0.21 mm1
β = 103.29 (3)°T = 293 K
γ = 100.02 (3)°Rectangular plate, colourless
V = 612.2 (2) Å30.30 × 0.25 × 0.20 mm
Data collection top
Kuma KM-4 four-circle
diffractometer
2752 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.018
Graphite monochromatorθmax = 30.1°, θmin = 2.0°
ω/2θ scansh = 09
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2000)
k = 1212
Tmin = 0.955, Tmax = 0.977l = 1414
3839 measured reflections3 standard reflections every 200 reflections
3565 independent reflections intensity decay: 3.1%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.14 w = 1/[σ2(Fo2) + (0.0859P)2 + 0.0954P]
where P = (Fo2 + 2Fc2)/3
3565 reflections(Δ/σ)max = 0.001
217 parametersΔρmax = 0.60 e Å3
7 restraintsΔρmin = 0.56 e Å3
Crystal data top
[Mg(H2O)6]2(C8N2O8)·4H2Oγ = 100.02 (3)°
Mr = 588.98V = 612.2 (2) Å3
Triclinic, P1Z = 1
a = 6.7467 (13) ÅMo Kα radiation
b = 9.1779 (18) ŵ = 0.21 mm1
c = 10.731 (2) ÅT = 293 K
α = 102.95 (3)°0.30 × 0.25 × 0.20 mm
β = 103.29 (3)°
Data collection top
Kuma KM-4 four-circle
diffractometer
2752 reflections with I > 2σ(I)
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2000)
Rint = 0.018
Tmin = 0.955, Tmax = 0.9773 standard reflections every 200 reflections
3839 measured reflections intensity decay: 3.1%
3565 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0427 restraints
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.14Δρmax = 0.60 e Å3
3565 reflectionsΔρmin = 0.56 e Å3
217 parameters
Special details top

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) top
xyzUiso*/Ueq
Mg10.10048 (7)0.38447 (5)0.74376 (5)0.02107 (14)
O120.1200 (2)0.38242 (14)0.84634 (14)0.0353 (3)
O140.33647 (18)0.40732 (15)0.65134 (13)0.0337 (3)
O160.1000 (2)0.44752 (15)0.59307 (12)0.0349 (3)
H1620.146 (4)0.526 (2)0.618 (2)0.052*
H1610.128 (3)0.429 (2)0.5161 (16)0.052*
O130.22688 (19)0.61361 (14)0.85011 (14)0.0355 (3)
O110.2736 (2)0.29726 (17)0.87786 (13)0.0389 (3)
O150.0305 (2)0.16429 (13)0.62377 (13)0.0331 (3)
C61.11871 (19)0.12801 (13)0.09160 (12)0.0175 (2)
N10.93117 (16)0.13464 (12)0.02238 (11)0.0194 (2)
O41.33092 (17)0.37946 (12)0.15286 (11)0.0274 (2)
O31.23274 (18)0.29073 (13)0.31122 (11)0.0302 (2)
C81.24105 (19)0.27660 (14)0.19462 (13)0.0198 (2)
C20.81111 (18)0.00722 (14)0.06940 (13)0.0183 (2)
C70.5984 (2)0.01594 (15)0.14738 (14)0.0227 (3)
O210.90832 (19)0.09816 (14)0.35451 (12)0.0308 (2)
O10.57634 (17)0.14607 (13)0.15418 (14)0.0348 (3)
O20.46520 (18)0.10839 (14)0.19901 (15)0.0434 (4)
O220.5024 (3)0.1799 (3)0.50952 (17)0.0796 (7)
H2220.61400.25690.53190.119*
H2210.46010.16920.41880.119*
H1120.300 (4)0.324 (3)0.963 (3)0.046 (6)*
H1420.377 (4)0.326 (3)0.611 (3)0.054 (7)*
H2120.790 (5)0.101 (3)0.300 (3)0.055 (7)*
H1110.358 (6)0.241 (4)0.863 (4)0.080 (10)*
H1510.057 (4)0.140 (3)0.542 (3)0.039 (6)*
H1410.463 (5)0.478 (4)0.707 (3)0.065 (9)*
H1310.349 (6)0.666 (4)0.844 (4)0.081 (10)*
H1520.017 (5)0.091 (3)0.645 (3)0.055 (7)*
H1220.202 (5)0.302 (4)0.850 (3)0.074 (9)*
H1320.179 (5)0.673 (4)0.905 (3)0.067 (8)*
H1210.185 (5)0.454 (3)0.854 (3)0.055 (7)*
H2110.992 (5)0.159 (3)0.339 (3)0.057 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0184 (2)0.0217 (2)0.0235 (2)0.00725 (17)0.00606 (17)0.00488 (17)
O120.0357 (6)0.0266 (6)0.0567 (8)0.0140 (5)0.0289 (6)0.0156 (5)
O140.0229 (5)0.0382 (6)0.0354 (6)0.0033 (4)0.0121 (4)0.0003 (5)
O160.0421 (6)0.0370 (6)0.0270 (5)0.0211 (5)0.0044 (5)0.0079 (5)
O130.0272 (5)0.0260 (5)0.0473 (7)0.0020 (4)0.0165 (5)0.0044 (5)
O110.0447 (7)0.0555 (8)0.0288 (6)0.0355 (6)0.0127 (5)0.0151 (5)
O150.0405 (6)0.0229 (5)0.0329 (6)0.0097 (4)0.0063 (5)0.0040 (4)
C60.0141 (5)0.0150 (5)0.0213 (5)0.0030 (4)0.0026 (4)0.0034 (4)
N10.0147 (5)0.0165 (5)0.0247 (5)0.0051 (4)0.0021 (4)0.0036 (4)
O40.0261 (5)0.0197 (4)0.0315 (5)0.0007 (4)0.0054 (4)0.0053 (4)
O30.0320 (5)0.0291 (5)0.0237 (5)0.0018 (4)0.0051 (4)0.0026 (4)
C80.0148 (5)0.0160 (5)0.0244 (6)0.0039 (4)0.0011 (4)0.0015 (4)
C20.0129 (5)0.0173 (5)0.0227 (5)0.0046 (4)0.0018 (4)0.0042 (4)
C70.0141 (5)0.0226 (6)0.0289 (6)0.0064 (4)0.0011 (4)0.0055 (5)
O210.0246 (5)0.0329 (6)0.0339 (6)0.0056 (4)0.0023 (4)0.0139 (5)
O10.0193 (5)0.0257 (5)0.0577 (7)0.0101 (4)0.0009 (5)0.0144 (5)
O20.0204 (5)0.0259 (6)0.0675 (9)0.0016 (4)0.0129 (5)0.0090 (6)
O220.0611 (11)0.1247 (18)0.0425 (9)0.0516 (12)0.0014 (8)0.0042 (10)
Geometric parameters (Å, º) top
Mg1—O112.0359 (14)O15—H1510.83 (3)
Mg1—O122.0437 (13)O15—H1520.85 (3)
Mg1—O152.0523 (15)C6—N11.3310 (16)
Mg1—O142.0654 (13)C6—C2i1.3947 (16)
Mg1—O132.0748 (15)C6—C81.5088 (18)
Mg1—O162.1130 (14)N1—C21.3346 (17)
O12—H1220.86 (4)O4—C81.2550 (17)
O12—H1210.85 (3)O3—C81.2440 (18)
O14—H1420.90 (3)C2—C6i1.3947 (16)
O14—H1410.95 (3)C2—C71.5113 (17)
O16—H1620.848 (16)C7—O21.2440 (18)
O16—H1610.776 (16)C7—O11.2449 (17)
O13—H1310.90 (4)O21—H2120.88 (3)
O13—H1320.86 (3)O21—H2110.79 (3)
O11—H1120.86 (3)O22—H2220.883 (3)
O11—H1110.85 (4)O22—H2210.9266 (18)
O11—Mg1—O1289.20 (6)Mg1—O13—H131121 (2)
O11—Mg1—O1588.92 (7)Mg1—O13—H132129 (2)
O12—Mg1—O1594.29 (6)H131—O13—H132110 (3)
O11—Mg1—O1490.84 (6)Mg1—O11—H112128.1 (18)
O12—Mg1—O14174.61 (6)Mg1—O11—H111127 (2)
O15—Mg1—O1491.09 (6)H112—O11—H111104 (3)
O11—Mg1—O1395.64 (7)Mg1—O15—H151123.9 (16)
O12—Mg1—O1387.90 (6)Mg1—O15—H152119.0 (19)
O15—Mg1—O13174.97 (6)H151—O15—H152104 (2)
O14—Mg1—O1386.74 (6)N1—C6—C2i121.42 (11)
O11—Mg1—O16173.12 (6)N1—C6—C8114.00 (11)
O12—Mg1—O1689.93 (6)C2i—C6—C8124.57 (11)
O15—Mg1—O1684.34 (6)C6—N1—C2117.87 (11)
O14—Mg1—O1690.67 (6)O3—C8—O4125.59 (12)
O13—Mg1—O1691.14 (6)O3—C8—C6117.64 (12)
Mg1—O12—H122126 (2)O4—C8—C6116.57 (12)
Mg1—O12—H121120.3 (19)N1—C2—C6i120.71 (11)
H122—O12—H121107 (3)N1—C2—C7117.45 (11)
Mg1—O14—H142121.9 (18)C6i—C2—C7121.84 (11)
Mg1—O14—H141113.5 (18)O2—C7—O1127.18 (13)
H142—O14—H141105 (3)O2—C7—C2116.19 (12)
Mg1—O16—H162116.6 (17)O1—C7—C2116.62 (12)
Mg1—O16—H161136.7 (19)H212—O21—H211102 (3)
H162—O16—H161105 (2)H222—O22—H22198.9 (3)
Symmetry code: (i) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H112···O4ii0.86 (3)1.94 (3)2.7935 (18)174 (2)
O11—H111···O1iii0.85 (4)1.86 (4)2.7037 (18)171 (3)
O12—H121···O4iv0.85 (3)1.97 (3)2.8074 (17)172 (3)
O12—H122···O1ii0.86 (4)1.86 (4)2.7103 (19)168 (3)
O13—H132···N1iv0.86 (3)2.10 (3)2.9084 (18)156 (3)
O13—H131···O2v0.90 (4)2.27 (4)2.990 (2)136 (3)
O13—H131···O4vi0.90 (4)2.26 (4)2.9806 (17)136 (3)
O14—H142···O220.90 (3)1.96 (3)2.846 (2)167 (3)
O14—H141···O4vi0.95 (3)1.85 (3)2.782 (2)165 (3)
O15—H151···O21vii0.83 (3)1.91 (3)2.7323 (19)174 (2)
O15—H152···O21viii0.85 (3)1.89 (3)2.7185 (18)165 (3)
O16—H162···O3iv0.85 (2)1.93 (2)2.7739 (18)175 (3)
O16—H161···O16ix0.78 (2)2.42 (1)2.896 (3)121 (1)
O21—H211···O30.79 (3)1.98 (3)2.7604 (19)171 (3)
O21—H212···O2x0.88 (3)1.83 (3)2.7135 (18)175 (3)
O22—H221···O3vii0.93 (1)2.30 (1)2.951 (2)127 (1)
O22—H221···O2x0.93 (1)2.49 (1)3.315 (3)149 (1)
O22—H222···O16xi0.88 (1)2.22 (1)3.106 (3)178 (1)
Symmetry codes: (ii) x1, y, z+1; (iii) x, y, z+1; (iv) x+1, y+1, z+1; (v) x, y+1, z+1; (vi) x+2, y+1, z+1; (vii) x1, y, z; (viii) x+1, y, z+1; (ix) x, y+1, z+1; (x) x+1, y, z; (xi) x+1, y, z.

Experimental details

Crystal data
Chemical formula[Mg(H2O)6]2(C8N2O8)·4H2O
Mr588.98
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)6.7467 (13), 9.1779 (18), 10.731 (2)
α, β, γ (°)102.95 (3), 103.29 (3), 100.02 (3)
V3)612.2 (2)
Z1
Radiation typeMo Kα
µ (mm1)0.21
Crystal size (mm)0.30 × 0.25 × 0.20
Data collection
DiffractometerKuma KM-4 four-circle
diffractometer
Absorption correctionAnalytical
(CrysAlis RED; Oxford Diffraction, 2000)
Tmin, Tmax0.955, 0.977
No. of measured, independent and
observed [I > 2σ(I)] reflections
3839, 3565, 2752
Rint0.018
(sin θ/λ)max1)0.705
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.042, 0.137, 1.14
No. of reflections3565
No. of parameters217
No. of restraints7
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.60, 0.56

Computer programs: KM-4 Software (Kuma, 1996), KM-4 Software, DATAPROC (Kuma, 2001), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), XP (Siemens, 1992), SHELXL97.

Selected geometric parameters (Å, º) top
Mg1—O112.0359 (14)Mg1—O142.0654 (13)
Mg1—O122.0437 (13)Mg1—O132.0748 (15)
Mg1—O152.0523 (15)Mg1—O162.1130 (14)
O11—Mg1—O1289.20 (6)O15—Mg1—O13174.97 (6)
O15—Mg1—O1491.09 (6)O14—Mg1—O1386.74 (6)
O12—Mg1—O1387.90 (6)O15—Mg1—O1684.34 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H112···O4i0.86 (3)1.94 (3)2.7935 (18)174 (2)
O11—H111···O1ii0.85 (4)1.86 (4)2.7037 (18)171 (3)
O12—H121···O4iii0.85 (3)1.97 (3)2.8074 (17)172 (3)
O12—H122···O1i0.86 (4)1.86 (4)2.7103 (19)168 (3)
O13—H132···N1iii0.86 (3)2.10 (3)2.9084 (18)156 (3)
O14—H142···O220.90 (3)1.96 (3)2.846 (2)167 (3)
O14—H141···O4iv0.95 (3)1.85 (3)2.782 (2)165 (3)
O15—H151···O21v0.83 (3)1.91 (3)2.7323 (19)174 (2)
O15—H152···O21vi0.85 (3)1.89 (3)2.7185 (18)165 (3)
O16—H162···O3iii0.848 (16)1.928 (16)2.7739 (18)175 (3)
O21—H212···O2vii0.88 (3)1.83 (3)2.7135 (18)175 (3)
Symmetry codes: (i) x1, y, z+1; (ii) x, y, z+1; (iii) x+1, y+1, z+1; (iv) x+2, y+1, z+1; (v) x1, y, z; (vi) x+1, y, z+1; (vii) x+1, y, z.
 

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