catena-Poly[[[tetra­aqua­magnesium]-trans-μ-[(piperazine-1,4-diium-1,4-di­yl)bis­(methyl­ene)]di­phospho­nato] hemihydrate]

Schilling, L.-H.; Stock, N.

doi:10.1107/S1600536813018722

metal-organic compounds

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ISSN: 2056-9890

Volume 69| Part 8| August 2013| Pages m452-m453

doi:10.1107/S1600536813018722

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catena-Poly[[[tetraaquamagnesium]-trans-μ-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato] hemihydrate]

Lars-Hendrik Schilling ^a and Norbert Stock ^a ^*

^aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
^*Correspondence e-mail: stock@ac.uni-kiel.de

(Received 12 April 2013; accepted 5 July 2013; online 13 July 2013)

The structure of the title polymer, }[Mg(C₆H₁₄N₂O₆P₂)(H₂O)₄]·0.5H₂O}_n, is based on centrosymmetric MgO₆ octahedra, which are linked by [(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonate ligands, forming chains parallel to [1-1-1]. These chains are connected via hydrogen bonds primarily formed between the phosphonate groups and water molecules. The latter constitute four of the corners of the MgO₆ polyhedra and bind to the O atoms of the phosphonate groups of neighbouring chains. The lattice water molecule is disordered around an inversion centre, exhibiting an occupancy of 0.25.

Related literature

For related magnesium structures, see: Wharmby et al. (2012 ). For related N,N′-piperaziniumbis(methylenephosphonates), see: Choi et al. (1994 ); Groves et al. (2005a ,b ); Groves, Stephens et al. (2006 ); Groves, Miller et al. (2006 ); LaDuca et al. (1996 ); Serre et al. (2006 ); Soghomonian et al. (1995 ); Wang et al. (2004 ); Wharmby et al. (2012). As a result of their flexible coordination behaviour, organic linker molecules containing phosphonate groups allow the synthesis of a multitude of inorganic-organic hybrid materials, see: Gagnon et al. (2012 ).

Experimental

Crystal data

[Mg(C₆H₁₄N₂O₆P₂)(H₂O)₄]·0.5H₂O
M_r = 377.51
Triclinic, $[P \overline 1]$
a = 6.6296 (5) Å
b = 6.8074 (6) Å
c = 8.7962 (7) Å
α = 94.579 (6)°
β = 103.326 (6)°
γ = 106.552 (6)°
V = 365.75 (5) Å³
Z = 1
Mo Kα radiation
μ = 0.40 mm⁻¹
T = 293 K
0.21 × 0.12 × 0.04 mm

Data collection

Stoe IPSD-2 diffractometer
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ) T_min = 0.886, T_max = 0.974
6973 measured reflections
1957 independent reflections
1727 reflections with I > 2σ(I)
R_int = 0.036

Refinement

R[F² > 2σ(F²)] = 0.030
wR(F²) = 0.080
S = 1.01
1957 reflections
103 parameters
H-atom parameters constrained
Δρ_max = 0.43 e Å⁻³
Δρ_min = −0.43 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1N1⋯O3ⁱ	0.86	1.84	2.6187 (16)	150
O4—H1O4⋯O3ⁱⁱ	0.82	1.99	2.7956 (15)	166
O4—H2O4⋯O2	0.82	1.88	2.6733 (17)	164
O5—H1O5⋯O2ⁱⁱⁱ	0.82	1.89	2.7032 (17)	172
O5—H2O5⋯O2^iv	0.82	1.99	2.7667 (18)	158
Symmetry codes: (i) -x+1, -y+2, -z+2; (ii) -x+1, -y+2, -z+1; (iii) x, y-1, z; (iv) -x, -y+1, -z+1.

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND Brandenburg (2011 ); software used to prepare material for publication: XCIF in SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536813018722/cq2003sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536813018722/cq2003Isup2.hkl

checkCIF report

Comment top

Due to their flexible coordination behaviour, organic linker molecules containing phosphonate groups allow the synthesis of a multitude of inorganic-organic hybrid materials (Gagnon et al., 2012). In this context, the ligand N,N'-piperazinebis(methylenephosphonic acid) (H₂O₃P—CH₂—NC₄H₈N—CH₂—PO₃H₂ = H₄L) has been the subject of intense interest, since its use has led to a number of dense metal phosphonates (Groves, Stephens et al., 2006, Groves et al., 2005a, 2005b, Choi et al., 1994, LaDuca et al., 1996, Soghomonian et al., 1995, Wang et al., 2004) as well as porous ones (Groves, Miller et al., 2006, Serre et al., 2006). The compounds [Co₂(H₂O)₂L] ^. 5.1 H₂O (denoted Co-STA-12) and [Mg₂(H₂O)₂L] ^. 3.97 H₂O (denoted CAU-2) are highly porous with micropore volumes of 0.14 cm³ g^-1 and 0.20 cm³ g^-1, respectively (Wharmby et al., 2012). Investigation of the system MgCl₂ ^. 6 H₂O / H₄L / base / H₂O led to the formation of CAU-2. We have now been able to isolate a new compound, [Mg(H₂O)₄(H₂L)] ^. 0.5 H₂O, in this system, which is obtained from slightly acidic reaction mixtures (4 ≤ pH ≤ 6.5). Optimization of the reaction conditions (concentration and reaction time) led to the formation of single crystals. The asymmetric unit of the crystal structure is depicted in Fig. 1.

[Mg(H₂O)₄(H₂L)] ^. 0.5 H₂O adopts a one-dimensional structure containing alternating inorganic and organic building units of MgO₆ polyhedra and N,N'-piperaziniumbis(methylenephosphonate) ions (Fig. 2). The Mg²⁺ ions are octahedrally coordinated by six oxygen atoms (O1, O4, O5 and their symmetry equivalents), of which four (O4 and O5) belong to water molecules while two (O1) belong to phosphonate groups of the ligand molecules. The charge of the structure is balanced by protons connected to the N atoms of the ligand making it a quaternary amine. In addition, a further water molecule is found on a partially occupied position.

Related literature top

For related magnesium structures, see: Wharmby et al. (2012). For related N,N'-piperaziniumbis(methylenephosphonates), see: Choi et al. (1994); Groves et al. (2005a,b); Groves, Stephens et al. (2006); Groves, Miller et al. (2006); LaDuca et al. (1996); Serre et al. (2006); Soghomonian et al. (1995); Wang et al. (2004); Wharmby et al. (2012). As a result of their flexible coordination behaviour, organic linker molecules containing phosphonate groups allow the synthesis of a multitude of inorganic-organic hybrid materials, see: Gagnon et al. (2012).

Experimental top

A reaction mixture of MgCl₂ ^. 6 H₂O (13.55 mg, 50 µmol), N,N'-piperazinebis(methylenephosphonic acid) (36.55 mg, 100 nmol), potassium hydroxide (16.83 mg, 300 nmol) and 1.5 ml water was placed in a 2 ml Teflon-lined autoclave. Subsequently the reactor was heated from room temperature to 130 °C (heating rate 1 °C min^-1), the temperature was held for 52 h and then slowly lowered to room temperature over a period of 12 h. The resulting colourless crystals were collected by filtration and analysed via single-crystal XRD. Yield: 32%.

Computing details top

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA (Stoe & Cie, 2008); data reduction: X-AREA (Stoe & Cie, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND Brandenburg (2011);; software used to prepare material for publication: XCIF in SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. : Asymmetric unit of the title compound with labeling and displacement ellipsoids drawn at the 50% probability level.
	Fig. 2. : Chain-formed building unit of [Mg(H₂O)₄(H₂L)] ^. 0.5 H₂O.

catena-Poly[[[tetraaquamagnesium]-trans-µ-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato] hemihydrate] top

Crystal data top

[Mg(C₆H₁₄N₂O₆P₂)(H₂O)₄]·0.5H₂O	Z = 1
M_r = 377.51	F(000) = 199
Triclinic, P1	D_x = 1.714 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.6296 (5) Å	Cell parameters from 1270 reflections
b = 6.8074 (6) Å	θ = 1.2–29.8°
c = 8.7962 (7) Å	µ = 0.40 mm⁻¹
α = 94.579 (6)°	T = 293 K
β = 103.326 (6)°	Needle, colorless
γ = 106.552 (6)°	0.21 × 0.12 × 0.04 mm
V = 365.75 (5) Å³

Data collection top

Stoe IPSD-2 diffractometer	1957 independent reflections
Radiation source: fine-focus sealed tube	1727 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.036
ω scan	θ_max = 29.2°, θ_min = 3.2°
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	h = −9→9
T_min = 0.886, T_max = 0.974	k = −9→9
6973 measured reflections	l = −12→12

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.080	H-atom parameters constrained
S = 1.01	w = 1/[σ²(F_o²) + (0.0352P)² + 0.2734P] where P = (F_o² + 2F_c²)/3
1957 reflections	(Δ/σ)_max < 0.001
103 parameters	Δρ_max = 0.43 e Å⁻³
0 restraints	Δρ_min = −0.43 e Å⁻³

Crystal data top

[Mg(C₆H₁₄N₂O₆P₂)(H₂O)₄]·0.5H₂O	γ = 106.552 (6)°
M_r = 377.51	V = 365.75 (5) Å³
Triclinic, P1	Z = 1
a = 6.6296 (5) Å	Mo Kα radiation
b = 6.8074 (6) Å	µ = 0.40 mm⁻¹
c = 8.7962 (7) Å	T = 293 K
α = 94.579 (6)°	0.21 × 0.12 × 0.04 mm
β = 103.326 (6)°

Data collection top

Stoe IPSD-2 diffractometer	1957 independent reflections
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)	1727 reflections with I > 2σ(I)
T_min = 0.886, T_max = 0.974	R_int = 0.036
6973 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.030	0 restraints
wR(F²) = 0.080	H-atom parameters constrained
S = 1.01	Δρ_max = 0.43 e Å⁻³
1957 reflections	Δρ_min = −0.43 e Å⁻³
103 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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mg1	0.5000	0.5000	0.5000	0.01868 (16)
P1	0.36611 (6)	0.83891 (6)	0.71790 (4)	0.01741 (10)
O1	0.47100 (19)	0.67534 (18)	0.69031 (14)	0.0256 (2)
O2	0.22643 (18)	0.87610 (17)	0.56605 (13)	0.0228 (2)
O3	0.52336 (14)	1.04094 (13)	0.81824 (11)	0.0225 (2)
C1	0.17809 (14)	0.73201 (13)	0.83666 (11)	0.0218 (3)
H1A	0.2264	0.6279	0.8904	0.026*
H1B	0.0379	0.6240	0.8034	0.026*
N1	0.1348 (2)	0.89184 (19)	0.94153 (15)	0.0181 (2)
H1N1	0.2589	0.9558	1.0077	0.022*
C2	0.0614 (3)	1.0529 (2)	0.85892 (19)	0.0235 (3)
H2A	−0.0754	0.9870	0.7791	0.028*
H2B	0.1690	1.1225	0.8065	0.028*
C3	−0.0313 (3)	0.7900 (2)	1.02369 (19)	0.0218 (3)
H3A	0.0147	0.6857	1.0786	0.026*
H3B	−0.1695	0.7211	0.9461	0.026*
O4	0.30950 (18)	0.64149 (17)	0.34463 (13)	0.0236 (2)
H1O4	0.3778	0.7291	0.3008	0.028*
H2O4	0.2647	0.7153	0.3980	0.028*
O5	0.22487 (19)	0.26098 (18)	0.51161 (16)	0.0309 (3)
H1O5	0.2383	0.1488	0.5310	0.037*
H2O5	0.0957	0.2540	0.4922	0.037*
O6	0.5116 (13)	0.5606 (12)	1.0711 (9)	0.0620 (19)	0.25
H1O6	0.5284	0.5120	1.1538	0.093*	0.25
H2O6	0.5205	0.6822	1.0956	0.093*	0.25

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mg1	0.0172 (3)	0.0181 (3)	0.0219 (3)	0.0073 (3)	0.0059 (3)	0.0011 (3)
P1	0.01580 (17)	0.01772 (18)	0.01999 (19)	0.00653 (13)	0.00637 (13)	0.00069 (13)
O1	0.0300 (6)	0.0285 (6)	0.0246 (6)	0.0176 (5)	0.0094 (5)	0.0020 (4)
O2	0.0203 (5)	0.0246 (5)	0.0244 (5)	0.0097 (4)	0.0047 (4)	0.0025 (4)
O3	0.0200 (5)	0.0213 (5)	0.0237 (5)	0.0037 (4)	0.0053 (4)	0.0010 (4)
C1	0.0228 (7)	0.0170 (6)	0.0276 (8)	0.0055 (5)	0.0121 (6)	0.0011 (6)
N1	0.0151 (5)	0.0194 (6)	0.0206 (6)	0.0052 (4)	0.0070 (5)	0.0019 (5)
C2	0.0269 (7)	0.0258 (7)	0.0246 (7)	0.0132 (6)	0.0127 (6)	0.0077 (6)
C3	0.0216 (7)	0.0205 (7)	0.0271 (7)	0.0066 (6)	0.0129 (6)	0.0060 (6)
O4	0.0245 (5)	0.0233 (5)	0.0252 (6)	0.0101 (4)	0.0075 (4)	0.0032 (4)
O5	0.0186 (5)	0.0240 (6)	0.0501 (8)	0.0059 (4)	0.0086 (5)	0.0106 (5)
O6	0.065 (5)	0.059 (4)	0.068 (5)	0.025 (4)	0.019 (4)	0.020 (4)

Geometric parameters (Å, º) top

Mg1—O1ⁱ	2.0552 (11)	N1—H1N1	0.8600
Mg1—O1	2.0553 (11)	C2—C3ⁱⁱ	1.513 (2)
Mg1—O5	2.0991 (12)	C2—H2A	0.9700
Mg1—O5ⁱ	2.0992 (12)	C2—H2B	0.9700
Mg1—O4ⁱ	2.1209 (11)	C3—C2ⁱⁱ	1.513 (2)
Mg1—O4	2.1209 (11)	C3—H3A	0.9700
P1—O1	1.5027 (11)	C3—H3B	0.9700
P1—O2	1.5242 (12)	O4—H1O4	0.8199
P1—O3	1.5240 (10)	O4—H2O4	0.8201
P1—C1	1.8383	O5—H1O5	0.8200
C1—N1	1.5022 (15)	O5—H2O5	0.8200
C1—H1A	0.9700	O6—O6ⁱⁱⁱ	1.395 (16)
C1—H1B	0.9700	O6—H1O6	0.8201
N1—C3	1.4925 (18)	O6—H2O6	0.8200
N1—C2	1.495 (2)

O1ⁱ—Mg1—O1	180.00 (6)	C3—N1—C2	108.49 (11)
O1ⁱ—Mg1—O5	90.35 (5)	C3—N1—C1	110.46 (10)
O1—Mg1—O5	89.65 (5)	C2—N1—C1	114.75 (11)
O1ⁱ—Mg1—O5ⁱ	89.65 (5)	C3—N1—H1N1	111.5
O1—Mg1—O5ⁱ	90.35 (5)	C2—N1—H1N1	106.5
O5—Mg1—O5ⁱ	180.00 (7)	C1—N1—H1N1	105.1
O1ⁱ—Mg1—O4ⁱ	89.80 (4)	N1—C2—C3ⁱⁱ	110.27 (12)
O1—Mg1—O4ⁱ	90.20 (4)	N1—C2—H2A	109.6
O5—Mg1—O4ⁱ	87.19 (5)	C3ⁱⁱ—C2—H2A	109.6
O5ⁱ—Mg1—O4ⁱ	92.81 (5)	N1—C2—H2B	109.6
O1ⁱ—Mg1—O4	90.20 (4)	C3ⁱⁱ—C2—H2B	109.6
O1—Mg1—O4	89.80 (4)	H2A—C2—H2B	108.1
O5—Mg1—O4	92.81 (5)	N1—C3—C2ⁱⁱ	111.06 (12)
O5ⁱ—Mg1—O4	87.19 (5)	N1—C3—H3A	109.4
O4ⁱ—Mg1—O4	180.0	C2ⁱⁱ—C3—H3A	109.4
O1—P1—O2	113.06 (7)	N1—C3—H3B	109.4
O1—P1—O3	114.25 (6)	C2ⁱⁱ—C3—H3B	109.4
O2—P1—O3	112.00 (6)	H3A—C3—H3B	108.0
O1—P1—C1	105.10 (6)	Mg1—O4—H1O4	115.4
O2—P1—C1	106.31 (6)	Mg1—O4—H2O4	108.1
O3—P1—C1	105.20 (5)	H1O4—O4—H2O4	99.6
P1—O1—Mg1	137.40 (7)	Mg1—O5—H1O5	119.2
N1—C1—P1	114.69 (7)	Mg1—O5—H2O5	130.9
N1—C1—H1A	114.7	H1O5—O5—H2O5	109.7
P1—C1—H1A	108.7	O6ⁱⁱⁱ—O6—H1O6	119.9
N1—C1—H1B	102.6	O6ⁱⁱⁱ—O6—H2O6	133.7
P1—C1—H1B	128.8	H1O6—O6—H2O6	106.3
H1A—C1—H1B	83.9

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+2, −z+2; (iii) −x+1, −y+1, −z+2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1N1···O3^iv	0.86	1.84	2.6187 (16)	150
O4—H1O4···O3^v	0.82	1.99	2.7956 (15)	166
O4—H2O4···O2	0.82	1.88	2.6733 (17)	164
O5—H1O5···O2^vi	0.82	1.89	2.7032 (17)	172
O5—H2O5···O2^vii	0.82	1.99	2.7667 (18)	158
C1—H1B···O4^vii	0.97	2.48	3.4279 (15)	166
C2—H2B···O3	0.97	2.55	3.187 (2)	124

Symmetry codes: (iv) −x+1, −y+2, −z+2; (v) −x+1, −y+2, −z+1; (vi) x, y−1, z; (vii) −x, −y+1, −z+1.

Experimental details

Crystal data
Chemical formula	[Mg(C₆H₁₄N₂O₆P₂)(H₂O)₄]·0.5H₂O
M_r	377.51
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	6.6296 (5), 6.8074 (6), 8.7962 (7)
α, β, γ (°)	94.579 (6), 103.326 (6), 106.552 (6)
V (Å³)	365.75 (5)
Z	1
Radiation type	Mo Kα
µ (mm⁻¹)	0.40
Crystal size (mm)	0.21 × 0.12 × 0.04

Data collection
Diffractometer	Stoe IPSD-2 diffractometer
Absorption correction	Numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008)
T_min, T_max	0.886, 0.974
No. of measured, independent and observed [I > 2σ(I)] reflections	6973, 1957, 1727
R_int	0.036
(sin θ/λ)_max (Å⁻¹)	0.686

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.030, 0.080, 1.01
No. of reflections	1957
No. of parameters	103
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.43, −0.43

Computer programs: X-AREA (Stoe & Cie, 2008), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008) and DIAMOND Brandenburg (2011);, XCIF in SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1N1···O3ⁱ	0.86	1.84	2.6187 (16)	150
O4—H1O4···O3ⁱⁱ	0.82	1.99	2.7956 (15)	166
O4—H2O4···O2	0.82	1.88	2.6733 (17)	164
O5—H1O5···O2ⁱⁱⁱ	0.82	1.89	2.7032 (17)	172
O5—H2O5···O2^iv	0.82	1.99	2.7667 (18)	158
C1—H1B···O4^iv	0.97	2.48	3.4279 (15)	166
C2—H2B···O3	0.97	2.55	3.187 (2)	124

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x+1, −y+2, −z+1; (iii) x, y−1, z; (iv) −x, −y+1, −z+1.

Acknowledgements

We gratefully acknowledge financial support by the DFG (project No. STO-643/2–3) and the State of Schleswig–Holstein.

References

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ISSN: 2056-9890

Volume 69| Part 8| August 2013| Pages m452-m453

doi:10.1107/S1600536813018722

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

catena-Poly[[[tetra­aqua­magnesium]-trans-μ-[(piperazine-1,4-diium-1,4-di­yl)bis­­(methyl­ene)]di­phospho­nato] hemihydrate]

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

catena-Poly[[[tetraaquamagnesium]-trans-μ-[(piperazine-1,4-diium-1,4-diyl)bis(methylene)]diphosphonato] hemihydrate]