inorganic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890

Dicaesium magnesium bis­­(di­hydrogen phosphate(V)) dihydrate

aDepartment of Chemistry, Faculty of Sciences, University Mohammed 1st, PO Box 717, 60 000 Oujda, Morocco, bLIMOM, Faculty of Sciences, University Sidi Mohamed Ben Abdellah, PO Box 1796 (Atlas), 30000 Fez, Morocco, and cInstitut für Anorganische Chemie, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt/Main, Germany
*Correspondence e-mail: belbali@fso.ump.ma

(Received 9 December 2008; accepted 12 December 2008; online 17 December 2008)

The title compound, Cs2Mg(H2P2O7)2·2H2O, is isostructural with the related known isoformular phosphates. The crystal framework consists of corner-sharing MgO6 and H2P2O7 polyhedra, leading to tunnels parallel to the b-axis direction in which Cs+ ions are located. The H2P2O7 unit shows a bent eclipsed conformation. The Mg2+ ion lies on an inversion center. The water molecules form hydrogen bonds to O atoms of two different dihydrogenphosphate ions, which are further hydrogen bonded to symmetry-equivalent dihydrogenphosphate ions.

Related literature

For isostructural phosphates, see: Capitelli et al. (2004[Capitelli, F., Brouzi, K., Harcharras, M., Ennaciri, A., Moliterni, A. G. G. & Bertolasi, V. (2004). Z. Kristallogr. 219, 93-98.]), (NH4)2Mn(H2P2O7)2·2H2O; Essehli et al. (2005a[Essehli, R., Lachkar, M., Svoboda, I., Fuess, H. & El Bali, B. (2005a). Acta Cryst. E61, i32-i34.]), (NH4)2Zn(H2P2O7)2·2H2O; Essehli et al. (2005b[Essehli, R., Lachkar, M., Svoboda, I., Fuess, H. & El Bali, B. (2005b). Acta Cryst. E61, i61-i63.]), (NH4)2Ni(H2P2O7)2·2H2O; Essehli et al. (2005c[Essehli, R., Lachkar, M., Svoboda, I., Fuess, H. & El Bali, B. (2005c). Acta Cryst. E61, i64-i66.]), (NH4)2Co(H2P2O7)2·2H2O; Tahiri et al. (2004[Tahiri, A. A., Messouri, I., Lachkar, M., Zavalij, P. Y., Glaum, R., El Bali, B. & Rachid, O. (2004). Acta Cryst. E60, i3-i5.]), K2Ni(H2P2O7)2·2H2O; Tahiri et al. (2003[Tahiri, A. A., Ouarsal, R., Lachkar, M., Zavalij, P. Y. & El Bali, B. (2003). Acta Cryst. E59, i50-i52.]), K2Zn(H2P2O7)2·2H2O; Harcharras et al. (2003[Harcharras, M., Capitelli, F., Ennaciri, A., Brouzi, K., Moliterni, A. G. G., Mattei, G. & Bertolasi, V. (2003). J. Solid State Chem. 176, 27-32.]), K2Mg(H2P2O7)2·2H2O. For the biological activity of inorganic acidic diphos­phates containing HP2O73− or H2P2O72− anions, see: Andreeva et al. (2001[Andreeva, O. I., Efimtseva, E. V., Padyukova, N. S., Kochetkov, S. N., Mikhailov, S. N., Dixon, H. B. F. & Karpeisky, M. Y. (2001). Mol. Biol. 35, 717-729.]).

Experimental

Crystal data
  • Cs2Mg(H2P2O7)2·2H2O

  • Mr = 678.07

  • Triclinic, [P \overline 1]

  • a = 7.0935 (15) Å

  • b = 7.4606 (15) Å

  • c = 8.0230 (15) Å

  • α = 83.776 (16)°

  • β = 68.558 (15)°

  • γ = 87.850 (17)°

  • V = 392.87 (14) Å3

  • Z = 1

  • Mo Kα radiation

  • μ = 5.17 mm−1

  • T = 173 (2) K

  • 0.19 × 0.15 × 0.08 mm

Data collection
  • Stoe IPDSII two-circle diffractometer

  • Absorption correction: multi-scan (MULABS; Spek, 2003[Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.]; Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.]) Tmin = 0.440, Tmax = 0.683

  • 3316 measured reflections

  • 1420 independent reflections

  • 1245 reflections with I > 2σ(I)

  • Rint = 0.082

Refinement
  • R[F2 > 2σ(F2)] = 0.048

  • wR(F2) = 0.125

  • S = 1.02

  • 1420 reflections

  • 115 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • Δρmax = 2.00 e Å−3

  • Δρmin = −2.73 e Å−3

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O1W—H1WA⋯O1i 0.839 (10) 2.01 (4) 2.804 (8) 158 (9)
O1W—H1WB⋯O6ii 0.839 (10) 1.97 (3) 2.778 (9) 162 (9)
O3—H3⋯O6ii 0.84 1.72 2.551 (8) 172
O7—H7⋯O1iii 0.84 1.71 2.518 (8) 159
Symmetry codes: (i) x, y, z+1; (ii) -x+1, -y, -z+1; (iii) x+1, y, z.

Data collection: X-AREA (Stoe & Cie, 2001[Stoe & Cie (2001). X-AREA. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

Inorganic acidic diphosphates containing HP2O7 or H2P2O7 hold important biochemical activities, such as inhibitors of human immunodeficiency enzymes as reported by Andreeva et al. (2001). In the framework of our systematic research on these phosphates, we report on the new compound Cs2Mg(H2P2O7)2.2H2O. Detailed studies on structure determinations of such phosphates are available in related crystallography literature.

The crystal packing of Cs2Mg(H2P2O7)2.2H2O is a 3D network made upon edges sharing [MgO6] octahedra and dihydrogendiphosphate [H2P2O7]. These delimite tunnels along b direction, where Cs+ ions are located. A projection onto ac-plan is depicted on Fig. 1.

Mg2+ cation sites are on inversion center. It is coordinated by four O atoms from two bidendate [H2P2O7] groups and two remaining O atoms from water molecule (Fig. 2).

H2P2O7 shows bent eclipsed conformation. Distances and angles in [MgO6] and [H2P2O7] are as usual as in related phosphates structures. The [MgO6] are isolated in the structure, with an Mg-Mg distance over 7 Å.

Related literature top

For isostructural phosphates, see: Capitelli et al. (2004), (NH4)2Mn(H2P2O7)2.2H2O; Essehli et al. (2005a), (NH4)2Zn(H2P2O7)2.2H2O; Essehli et al. (2005b), (NH4)2Ni(H2P2O7)2.2H2O; Essehli et al. (2005c), (NH4)2Co(H2P2O7)2.2H2O; Tahiri et al. (2004), K2Ni(H2P2O7)2.2H2O; Tahiri et al. (2003), K2Zn(H2P2O7)2.2H2O; Harcharras et al. (2003), K2Mg(H2P2O7)2.2H2O. For the biological activity of inorganic acidic diphosphates containing HP2O7 or H2P2O7, see: Andreeva et al. (2001); .

Experimental top

Crystals of Cs2Mn(H2P2O7)2.2H2O were grown at room temperature by slow evaporation from water-ethanol (80/20) of aqueous solution containing a stoichiometric the mixture : MgCl2.6H2O (0.231mg, 1mmol), Cs2CO3 (0.24mg, 1mmol), and K4P2O7 (0.5mg, 1mmol). The solution was stirred for two hours at leaved to stand at room temperature. Crystals suitable for X-ray analysis were formed after few days.

Refinement top

All H atoms were located in a difference map. The water H atoms were refined with the O-H bonds restrained to 0.84 (1)Å and the H···H distances restrained to 1.4 (1)Å and with fixed individual displacement parameters [U(H) = 1.2 Ueq(O)]. The H atoms of the hydroxyl groups bonded to P were refined using a riding model with O-H = 0.84Å, U(H) = 1.2 Ueq(O) and P-O-H = 109.5 °.

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA (Stoe & Cie, 2001); data reduction: X-AREA (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. Crystal structure of Cs2Mn(H2P2O7)2.2H2O viewed along b direction.
[Figure 2] Fig. 2. Mg coordination in Cs2Mn(H2P2O7)2.2H2O. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry code: (i) - x,- y, - z.
Dicaesium magnesium bis(dihydrogen phosphate) dihydrate top
Crystal data top
Cs2Mg(H2P2O7)2·2H2OZ = 1
Mr = 678.07F(000) = 318
Triclinic, P1Dx = 2.866 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.0935 (15) ÅCell parameters from 3316 reflections
b = 7.4606 (15) Åθ = 3.7–25.5°
c = 8.0230 (15) ŵ = 5.17 mm1
α = 83.776 (16)°T = 173 K
β = 68.558 (15)°Plate, colourless
γ = 87.850 (17)°0.19 × 0.15 × 0.08 mm
V = 392.87 (14) Å3
Data collection top
Stoe IPDSII two-circle
diffractometer
1420 independent reflections
Radiation source: fine-focus sealed tube1245 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.082
ω scansθmax = 25.3°, θmin = 3.7°
Absorption correction: multi-scan
(MULABS; Spek, 2003; Blessing, 1995)
h = 88
Tmin = 0.440, Tmax = 0.683k = 88
3316 measured reflectionsl = 99
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.125 w = 1/[σ2(Fo2) + (0.084P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
1420 reflectionsΔρmax = 2.00 e Å3
115 parametersΔρmin = 2.73 e Å3
3 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.011 (3)
Crystal data top
Cs2Mg(H2P2O7)2·2H2Oγ = 87.850 (17)°
Mr = 678.07V = 392.87 (14) Å3
Triclinic, P1Z = 1
a = 7.0935 (15) ÅMo Kα radiation
b = 7.4606 (15) ŵ = 5.17 mm1
c = 8.0230 (15) ÅT = 173 K
α = 83.776 (16)°0.19 × 0.15 × 0.08 mm
β = 68.558 (15)°
Data collection top
Stoe IPDSII two-circle
diffractometer
1420 independent reflections
Absorption correction: multi-scan
(MULABS; Spek, 2003; Blessing, 1995)
1245 reflections with I > 2σ(I)
Tmin = 0.440, Tmax = 0.683Rint = 0.082
3316 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0483 restraints
wR(F2) = 0.125H atoms treated by a mixture of independent and constrained refinement
S = 1.02Δρmax = 2.00 e Å3
1420 reflectionsΔρmin = 2.73 e Å3
115 parameters
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Cs10.09044 (7)0.70386 (7)0.27841 (6)0.0186 (3)
Mg10.50000.50000.50000.0137 (8)
O1W0.4211 (9)0.2941 (8)0.7146 (7)0.0195 (14)
H1WA0.413 (14)0.319 (13)0.817 (6)0.023*
H1WB0.355 (13)0.201 (8)0.719 (12)0.023*
P10.3736 (3)0.2528 (3)0.2388 (3)0.0129 (5)
P20.7759 (3)0.1985 (3)0.2518 (3)0.0130 (5)
O10.3041 (8)0.3164 (9)0.0855 (8)0.0190 (13)
O20.3344 (8)0.3767 (8)0.3829 (7)0.0151 (12)
O30.2791 (9)0.0628 (8)0.3238 (8)0.0181 (13)
H30.28280.04170.42760.022*
O40.6144 (8)0.2214 (8)0.1485 (7)0.0162 (12)
O50.7572 (8)0.3505 (8)0.3636 (7)0.0155 (12)
O60.7434 (9)0.0105 (8)0.3514 (8)0.0216 (14)
O70.9737 (9)0.2074 (9)0.0826 (8)0.0201 (14)
H71.06550.25650.10460.024*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs10.0193 (4)0.0231 (4)0.0164 (4)0.0023 (2)0.0101 (2)0.0027 (2)
Mg10.0124 (18)0.018 (2)0.0124 (18)0.0022 (15)0.0069 (15)0.0011 (15)
O1W0.030 (4)0.022 (3)0.010 (3)0.003 (3)0.012 (3)0.002 (2)
P10.0121 (10)0.0171 (11)0.0121 (10)0.0017 (8)0.0073 (8)0.0031 (8)
P20.0131 (10)0.0190 (11)0.0104 (9)0.0015 (8)0.0080 (8)0.0035 (8)
O10.016 (3)0.029 (3)0.017 (3)0.001 (2)0.012 (2)0.002 (3)
O20.013 (3)0.021 (3)0.017 (3)0.000 (2)0.012 (2)0.006 (2)
O30.022 (3)0.017 (3)0.021 (3)0.005 (2)0.012 (3)0.005 (2)
O40.013 (3)0.027 (3)0.014 (3)0.003 (2)0.011 (2)0.005 (2)
O50.014 (3)0.025 (3)0.012 (3)0.002 (2)0.008 (2)0.009 (2)
O60.027 (3)0.022 (3)0.017 (3)0.002 (3)0.010 (3)0.001 (2)
O70.012 (3)0.037 (4)0.014 (3)0.001 (3)0.006 (2)0.008 (3)
Geometric parameters (Å, º) top
Cs1—O7i3.092 (6)O1W—Cs1iv3.608 (6)
Cs1—O3ii3.151 (6)O1W—H1WA0.839 (10)
Cs1—O23.155 (6)O1W—H1WB0.839 (10)
Cs1—O6iii3.233 (7)P1—O21.498 (6)
Cs1—O2iv3.259 (6)P1—O11.510 (6)
Cs1—O4i3.295 (5)P1—O31.566 (6)
Cs1—O5v3.401 (5)P1—O41.612 (6)
Cs1—O5vi3.450 (6)P1—Cs1iv4.100 (2)
Cs1—O13.461 (6)P2—O51.493 (6)
Cs1—O1Wv3.486 (6)P2—O61.518 (6)
Cs1—O1Wiv3.608 (6)P2—O71.553 (6)
Cs1—P13.836 (2)P2—O41.637 (5)
Mg1—O22.046 (5)P2—Cs1i3.995 (2)
Mg1—O2v2.046 (5)O2—Cs1iv3.259 (6)
Mg1—O5v2.103 (6)O3—Cs1viii3.151 (6)
Mg1—O52.103 (6)O3—H30.8400
Mg1—O1Wv2.103 (5)O4—Cs1i3.295 (5)
Mg1—O1W2.103 (5)O5—Cs1v3.401 (5)
Mg1—Cs1v4.0953 (9)O5—Cs1vii3.450 (6)
Mg1—Cs1vii4.1789 (11)O6—Cs1ix3.233 (6)
Mg1—Cs1iv4.1790 (11)O7—Cs1i3.092 (6)
O1W—Cs1v3.486 (6)O7—H70.8400
O7i—Cs1—O3ii103.03 (16)O5—Mg1—Cs1v56.01 (15)
O7i—Cs1—O2127.15 (16)O1Wv—Mg1—Cs1v121.65 (16)
O3ii—Cs1—O2108.02 (15)O1W—Mg1—Cs1v58.35 (16)
O7i—Cs1—O6iii74.51 (15)O2—Mg1—Cs148.97 (16)
O3ii—Cs1—O6iii72.09 (16)O2v—Mg1—Cs1131.03 (16)
O2—Cs1—O6iii155.89 (14)O5v—Mg1—Cs156.01 (15)
O7i—Cs1—O2iv112.39 (14)O5—Mg1—Cs1123.99 (15)
O3ii—Cs1—O2iv108.69 (15)O1Wv—Mg1—Cs158.35 (16)
O2—Cs1—O2iv96.77 (14)O1W—Mg1—Cs1121.65 (16)
O6iii—Cs1—O2iv61.80 (15)Cs1v—Mg1—Cs1180.000 (7)
O7i—Cs1—O4i44.14 (14)O2—Mg1—Cs1vii130.16 (15)
O3ii—Cs1—O4i84.93 (15)O2v—Mg1—Cs1vii49.84 (16)
O2—Cs1—O4i97.36 (14)O5v—Mg1—Cs1vii124.62 (16)
O6iii—Cs1—O4i106.59 (14)O5—Mg1—Cs1vii55.38 (16)
O2iv—Cs1—O4i156.16 (13)O1Wv—Mg1—Cs1vii59.70 (16)
O7i—Cs1—O5v169.36 (14)O1W—Mg1—Cs1vii120.30 (16)
O3ii—Cs1—O5v68.88 (15)Cs1v—Mg1—Cs1vii61.976 (19)
O2—Cs1—O5v52.76 (15)Cs1—Mg1—Cs1vii118.02 (2)
O6iii—Cs1—O5v108.24 (14)O2—Mg1—Cs1iv49.84 (16)
O2iv—Cs1—O5v77.41 (13)O2v—Mg1—Cs1iv130.16 (16)
O4i—Cs1—O5v126.34 (13)O5v—Mg1—Cs1iv55.38 (16)
O7i—Cs1—O5vi86.75 (14)O5—Mg1—Cs1iv124.62 (16)
O3ii—Cs1—O5vi160.22 (15)O1Wv—Mg1—Cs1iv120.30 (16)
O2—Cs1—O5vi78.07 (14)O1W—Mg1—Cs1iv59.70 (16)
O6iii—Cs1—O5vi94.58 (15)Cs1v—Mg1—Cs1iv118.024 (19)
O2iv—Cs1—O5vi51.54 (14)Cs1—Mg1—Cs1iv61.98 (2)
O4i—Cs1—O5vi113.40 (13)Cs1vii—Mg1—Cs1iv180.0
O5v—Cs1—O5vi103.09 (12)Mg1—O1W—Cs1v90.75 (19)
O7i—Cs1—O182.39 (15)Mg1—O1W—Cs1iv90.08 (18)
O3ii—Cs1—O1132.65 (15)Cs1v—O1W—Cs1iv178.20 (18)
O2—Cs1—O145.25 (13)Mg1—O1W—H1WA119 (7)
O6iii—Cs1—O1150.16 (14)Cs1v—O1W—H1WA72 (7)
O2iv—Cs1—O1112.32 (15)Cs1iv—O1W—H1WA106 (7)
O4i—Cs1—O166.40 (15)Mg1—O1W—H1WB124 (6)
O5v—Cs1—O197.95 (14)Cs1v—O1W—H1WB125 (7)
O5vi—Cs1—O165.07 (13)Cs1iv—O1W—H1WB55 (7)
O7i—Cs1—O1Wv119.58 (14)H1WA—O1W—H1WB113 (8)
O3ii—Cs1—O1Wv59.65 (15)O2—P1—O1116.7 (4)
O2—Cs1—O1Wv51.99 (14)O2—P1—O3110.1 (3)
O6iii—Cs1—O1Wv131.44 (15)O1—P1—O3108.9 (3)
O2iv—Cs1—O1Wv128.02 (13)O2—P1—O4108.7 (3)
O4i—Cs1—O1Wv75.64 (13)O1—P1—O4106.0 (3)
O5v—Cs1—O1Wv50.71 (13)O3—P1—O4106.0 (3)
O5vi—Cs1—O1Wv130.02 (14)O2—P1—Cs152.5 (2)
O1—Cs1—O1Wv76.60 (14)O1—P1—Cs164.3 (3)
O7i—Cs1—O1Wiv61.98 (13)O3—P1—Cs1126.4 (2)
O3ii—Cs1—O1Wiv119.49 (15)O4—P1—Cs1127.4 (2)
O2—Cs1—O1Wiv128.11 (13)O2—P1—Cs1iv46.6 (2)
O6iii—Cs1—O1Wiv47.53 (15)O1—P1—Cs1iv110.0 (2)
O2iv—Cs1—O1Wiv50.41 (12)O3—P1—Cs1iv69.8 (2)
O4i—Cs1—O1Wiv105.98 (12)O4—P1—Cs1iv143.1 (2)
O5v—Cs1—O1Wiv127.65 (13)Cs1—P1—Cs1iv64.84 (4)
O5vi—Cs1—O1Wiv50.22 (14)O5—P2—O6116.1 (3)
O1—Cs1—O1Wiv104.72 (14)O5—P2—O7112.9 (3)
O1Wv—Cs1—O1Wiv178.20 (18)O6—P2—O7110.9 (4)
O7i—Cs1—P1105.41 (12)O5—P2—O4110.8 (3)
O3ii—Cs1—P1122.63 (12)O6—P2—O4106.4 (3)
O2—Cs1—P122.12 (11)O7—P2—O498.0 (3)
O6iii—Cs1—P1164.02 (12)O5—P2—Cs1i120.3 (2)
O2iv—Cs1—P1104.76 (11)O6—P2—Cs1i123.5 (3)
O4i—Cs1—P182.42 (11)O4—P2—Cs1i53.5 (2)
O5v—Cs1—P174.87 (11)P1—O1—Cs192.5 (3)
O5vi—Cs1—P169.55 (10)P1—O2—Mg1137.3 (4)
O1—Cs1—P123.15 (9)P1—O2—Cs1105.4 (3)
O1Wv—Cs1—P163.00 (11)Mg1—O2—Cs1101.8 (2)
O1Wiv—Cs1—P1117.80 (10)P1—O2—Cs1iv113.8 (3)
O2—Mg1—O2v179.999 (1)Mg1—O2—Cs1iv101.5 (2)
O2—Mg1—O5v89.5 (2)Cs1—O2—Cs1iv83.23 (14)
O2v—Mg1—O5v90.5 (2)P1—O3—Cs1viii148.3 (3)
O2—Mg1—O590.5 (2)P1—O3—H3109.5
O2v—Mg1—O589.5 (2)Cs1viii—O3—H3102.2
O5v—Mg1—O5179.999 (1)P1—O4—P2126.8 (4)
O2—Mg1—O1Wv89.7 (2)P1—O4—Cs1i128.3 (3)
O2v—Mg1—O1Wv90.3 (2)P2—O4—Cs1i103.0 (2)
O5v—Mg1—O1Wv89.1 (2)P2—O5—Mg1129.5 (3)
O5—Mg1—O1Wv90.9 (2)P2—O5—Cs1v120.1 (3)
O2—Mg1—O1W90.3 (2)Mg1—O5—Cs1v93.14 (17)
O2v—Mg1—O1W89.7 (2)P2—O5—Cs1vii127.4 (3)
O5v—Mg1—O1W90.9 (2)Mg1—O5—Cs1vii94.5 (2)
O5—Mg1—O1W89.1 (2)Cs1v—O5—Cs1vii76.91 (12)
O1Wv—Mg1—O1W180.0 (3)P2—O6—Cs1ix123.7 (3)
O2—Mg1—Cs1v131.03 (16)P2—O7—Cs1i114.5 (3)
O2v—Mg1—Cs1v48.97 (16)P2—O7—H7109.5
O5v—Mg1—Cs1v123.99 (15)Cs1i—O7—H7122.0
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x1, y+1, z; (iv) x, y+1, z+1; (v) x+1, y+1, z+1; (vi) x1, y, z; (vii) x+1, y, z; (viii) x, y1, z; (ix) x+1, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O1x0.84 (1)2.01 (4)2.804 (8)158 (9)
O1W—H1WB···O6xi0.84 (1)1.97 (3)2.778 (9)162 (9)
O3—H3···O6xi0.841.722.551 (8)172
O7—H7···O1vii0.841.712.518 (8)159
Symmetry codes: (vii) x+1, y, z; (x) x, y, z+1; (xi) x+1, y, z+1.

Experimental details

Crystal data
Chemical formulaCs2Mg(H2P2O7)2·2H2O
Mr678.07
Crystal system, space groupTriclinic, P1
Temperature (K)173
a, b, c (Å)7.0935 (15), 7.4606 (15), 8.0230 (15)
α, β, γ (°)83.776 (16), 68.558 (15), 87.850 (17)
V3)392.87 (14)
Z1
Radiation typeMo Kα
µ (mm1)5.17
Crystal size (mm)0.19 × 0.15 × 0.08
Data collection
DiffractometerStoe IPDSII two-circle
diffractometer
Absorption correctionMulti-scan
(MULABS; Spek, 2003; Blessing, 1995)
Tmin, Tmax0.440, 0.683
No. of measured, independent and
observed [I > 2σ(I)] reflections
3316, 1420, 1245
Rint0.082
(sin θ/λ)max1)0.602
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.125, 1.02
No. of reflections1420
No. of parameters115
No. of restraints3
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)2.00, 2.73

Computer programs: X-AREA (Stoe & Cie, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL-Plus (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O1i0.839 (10)2.01 (4)2.804 (8)158 (9)
O1W—H1WB···O6ii0.839 (10)1.97 (3)2.778 (9)162 (9)
O3—H3···O6ii0.841.722.551 (8)172.2
O7—H7···O1iii0.841.712.518 (8)159.4
Symmetry codes: (i) x, y, z+1; (ii) x+1, y, z+1; (iii) x+1, y, z.
 

References

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