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

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 64| Part 9| September 2008| Page m1161
doi:10.1107/S1600536808025233

catena-Poly[[aqua­(ethyl anilino­phospho­nato-κO)sodium(I)]-di-μ-aqua]

Zhiyong Fua* and Shuqiong Baia

aSchool of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, People's Republic of China
*Correspondence e-mail: zyfu@scut.edu.cn

(Received 18 July 2008; accepted 5 August 2008; online 13 August 2008)

In the title compound, [Na(C8H11NO3P)(H2O)3]n, the sodium cation is octa­hedrally coordinated by five water mol­ecules and one O-bonded ethyl anilinophospho­nate anion. Four of the water mol­ecules bridge to adjacent sodium ions, resulting in an infinite chain of edge-sharing NaO6 polyhedra. A network of N—H⋯O and O—H⋯O hydrogen bonds helps to stabilize the crystal structure.

Related literature

For the corresponding zinc complex, see: Fu & Chivers (2005[Fu, Z. Y. & Chivers, T. (2005). Inorg. Chem. 44, 7292-7294.]). For background, see: Cheetham et al. (1999[Cheetham, A. K., Ferey, G. & Loiseau, T. (1999). Angew. Chem. Int. Ed. 38, 3268—3292.]); Andrianov et al. (1977[Andrianov, V. G., Kalinin, A. E. & Struchkov, Yu. T. (1977). Zh. Strukt. Khim. 18, 310-317.]).

[Scheme 1]

Experimental

Crystal data

  • [Na(C8H11NO3P)(H2O)3]

  • Mr = 277.19

  • Monoclinic, P 21 /c

  • a = 17.332 (4) Å

  • b = 5.2591 (11) Å

  • c = 14.009 (3) Å

  • β = 100.37 (3)°

  • V = 1256.1 (5) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 0.27 mm−1

  • T = 173 (2) K

  • 0.20 × 0.12 × 0.10 mm
Data collection

  • Siemens SMART CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Siemens, 1996[Siemens (1996). SMART and SADABS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]) Tmin = 0.961, Tmax = 0.977

  • 3993 measured reflections

  • 2145 independent reflections

  • 1716 reflections with I > 2σ(I)

  • Rint = 0.024
Refinement

  • R[F2 > 2σ(F2)] = 0.032

  • wR(F2) = 0.076

  • S = 1.05

  • 2145 reflections

  • 178 parameters

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

  • Δρmax = 0.19 e Å−3

  • Δρmin = −0.25 e Å−3

Table 1
Selected bond lengths (Å)

Na1—O6i 2.3818 (16)
Na1—O6 2.4061 (16)
Na1—O4 2.4113 (16)
Na1—O1 2.4543 (15)
Na1—O5 2.5014 (18)
Na1—O5ii 2.4902 (17)
Symmetry code: (i) [-x, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ii) -x, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
N1—H1A⋯O3ii 0.86 2.29 3.132 (2) 166
O4—H1⋯O1iii 0.81 (3) 2.02 (3) 2.808 (2) 165 (2)
O4—H2⋯O2i 0.82 (2) 1.92 (3) 2.693 (2) 159 (2)
O5—H4⋯O1ii 0.82 (4) 2.32 (3) 3.116 (2) 162 (3)
O6—H5⋯O4iv 0.80 (3) 2.01 (3) 2.797 (2) 171 (3)
O6—H6⋯O2i 0.83 (3) 1.96 (3) 2.771 (2) 166 (3)
Symmetry codes: (i) [-x, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]; (ii) x, y+1, z; (iii) -x, -y, -z+1; (iv) x, y-1, z.

Data collection: SMART (Siemens, 1996[Siemens (1996). SMART and SADABS. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Siemens, 1994[Siemens (1994). SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808025233/hb2768sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808025233/hb2768Isup2.hkl

checkCIF report


Comment top

Metal phosphates have attracted immense interest during the last two decades for their applications as molecular sieves, absorbents and catalysts (Cheetham et al., 1999). However, the crystal structures of their analogous complex metal phosphate oxynitrides are not well characterized (Fu et al., 2005). As part of our investigation of these materials, the title compound, (I), was prepared and characterised.

The asymmetric unit of (I) is composed of three water molecules, one N-ethoxyphosphorl-phenyl-amide anion and one sodium cation (Fig. 1). The central Na atom has a slightly distorted octahedral coordination mode with six oxygen atoms around it (Table 1). One belongs the N-ethoxyphosphorl-phenyl-amide anion, while all the others are coming from the water molecules. The Na—O bond lengths range from 2.3818 (16) to 2.5014 (18) Å. The phosphorus atom of the ligand adopts a tetrahedral coordination mode and there are three types of P—O bonds and one P—N bond existing in the [PO3N] tetrahetra. The shortest bond lengths of 1.4885 (14) Å (P1—O2) refers to the P=O double bond and the P—O bond lengths of 1.6089 (14)Å is attributed to the P-OEt connection. The longer P—O distance is due to the influence of the –OEt group, according to the literature report (Andrianov et al.,1977). The P—N bond length is 1.6612 (16) Å. The bond angles of O—P—O and O—P—N range from 103.77 (8)–118.43 (8)° and 105.43 (8)–112.93 (8)°, indicating that the tetrahetron is slightly distorted. The connections between the sodium ions and the water molecules result an infinite chain (Figure 2), with the N-ethoxyphosphorl-phenyl-amide anions are appended beside the chains. The phenyl rings have an edge on T shaped stacking geometry and they are overlapped in a parallel displaced mode. A network of N—H···O and O—H···O hydrogen bonds (Table 2) helps to establish the packing.

Related literature top

For the corresponding zinc complex, see: Fu & Chivers (2005). For background, see: Cheetham et al. (1999); Andrianov et al. (1977).

Experimental top

A solution of NaOH (3 mmol) and [Et2NH2][(EtO)PO2(C6H5NH)] (1 mmol) in 10 ml H2O was stirred for 21 h at room temperature. Colourless blocks of (I) were obtained after one week.

Refinement top

The H atoms bonded to the O atoms of the water molecules were located in a difference map and refined with distance restraints of O—H = 0.85 (3) Å and isotropic displacement parameters. The other H atoms were positioned geometrically and refined using a riding model approximation, with C—H = 0.93–0.97Å and with Uiso(H)= 1.2Ueq(C) or 1.5Ueq(methyl C).

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT (Siemens, 1994); 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 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), with 50% probability displacement ellipsoids for non-H atoms. Atoms O5a and O6a are generated by the symmetry operations (-x, -y, 1-z) and (-x, 1/2+y, 3/2-z), respectively.
[Figure 2] Fig. 2. The packing of (I), viewed down the b axis.
catena-Poly[[aqua(ethyl anilinophosphonato-κO)sodium(I)]-di-µ-aqua] top
Crystal data top
[Na(C8H11NO3P)(H2O)3]F(000) = 584
Mr = 277.19Dx = 1.466 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3993 reflections
a = 17.332 (4) Åθ = 4.1–25.0°
b = 5.2591 (11) ŵ = 0.27 mm−1
c = 14.009 (3) ÅT = 173 K
β = 100.37 (3)°Block, colourless
V = 1256.1 (5) Å30.20 × 0.12 × 0.10 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer		2145 independent reflections
Radiation source: fine-focus sealed tube1716 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
ω scansθmax = 25.0°, θmin = 4.1°
Absorption correction: multi-scan
(SADABS; Siemens, 1996)		h = −20→20
Tmin = 0.961, Tmax = 0.977k = −6→6
3993 measured reflectionsl = −16→16
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)] = 0.032Hydrogen site location: difmap and geom
wR(F2) = 0.076H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0341P)2 + 0.4043P]
where P = (Fo2 + 2Fc2)/3
2145 reflections(Δ/σ)max < 0.001
178 parametersΔρmax = 0.19 e Å−3
0 restraintsΔρmin = −0.25 e Å−3
Crystal data top
[Na(C8H11NO3P)(H2O)3]V = 1256.1 (5) Å3
Mr = 277.19Z = 4
Monoclinic, P21/cMo Kα radiation
a = 17.332 (4) ŵ = 0.27 mm−1
b = 5.2591 (11) ÅT = 173 K
c = 14.009 (3) Å0.20 × 0.12 × 0.10 mm
β = 100.37 (3)°
Data collection top
Siemens SMART CCD
diffractometer		2145 independent reflections
Absorption correction: multi-scan
(SADABS; Siemens, 1996)		1716 reflections with I > 2σ(I)
Tmin = 0.961, Tmax = 0.977Rint = 0.024
3993 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0320 restraints
wR(F2) = 0.076H atoms treated by a mixture of independent and constrained refinement
S = 1.05Δρmax = 0.19 e Å−3
2145 reflectionsΔρmin = −0.25 e Å−3
178 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
Na10.00796 (4)−0.05352 (15)0.63208 (5)0.0255 (2)
P10.19558 (3)−0.34064 (9)0.67298 (3)0.01895 (15)
N10.25953 (9)−0.1072 (3)0.70535 (11)0.0226 (4)
H1A0.24620.04120.68240.027*
O10.13141 (7)−0.2293 (3)0.59817 (9)0.0262 (3)
O20.17345 (7)−0.4754 (3)0.75752 (9)0.0258 (3)
O30.24236 (7)−0.5523 (2)0.62311 (9)0.0229 (3)
O4−0.10232 (8)0.2335 (3)0.60562 (12)0.0277 (3)
H1−0.1189 (14)0.225 (5)0.548 (2)0.043 (7)*
H2−0.1341 (14)0.175 (5)0.6360 (18)0.037 (7)*
C10.33360 (10)−0.1273 (4)0.76672 (13)0.0202 (4)
C20.38995 (11)0.0585 (4)0.76176 (14)0.0264 (4)
H2A0.37880.19140.71760.032*
C30.46266 (11)0.0463 (4)0.82238 (15)0.0307 (5)
H3A0.50000.17120.81860.037*
C40.48004 (11)−0.1499 (4)0.88834 (14)0.0280 (5)
H4A0.5286−0.15700.92930.034*
C50.42426 (12)−0.3354 (4)0.89252 (14)0.0303 (5)
H5A0.4357−0.46870.93640.036*
C60.35148 (11)−0.3260 (4)0.83237 (14)0.0269 (5)
H6A0.3146−0.45260.83590.032*
C70.28512 (11)−0.4788 (4)0.54770 (14)0.0260 (5)
H7A0.3373−0.42130.57650.031*
H7B0.2582−0.34040.50980.031*
C80.29054 (15)−0.7019 (4)0.48421 (16)0.0400 (6)
H8A0.3188−0.65520.43390.060*
H8B0.2387−0.75700.45560.060*
H8C0.3176−0.83760.52210.060*
O50.06084 (9)0.2486 (3)0.52189 (10)0.0300 (4)
H30.104 (2)0.183 (6)0.539 (2)0.075 (11)*
H40.0714 (17)0.400 (7)0.532 (2)0.074 (11)*
O6−0.06148 (9)−0.3372 (3)0.72157 (10)0.0260 (3)
H5−0.0739 (13)−0.449 (5)0.6832 (18)0.041 (8)*
H6−0.0987 (17)−0.250 (6)0.732 (2)0.056 (9)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0261 (4)0.0264 (4)0.0236 (4)−0.0001 (3)0.0032 (3)−0.0005 (3)
P10.0184 (3)0.0209 (3)0.0177 (3)0.0000 (2)0.00362 (18)−0.0014 (2)
N10.0232 (8)0.0174 (9)0.0252 (8)0.0021 (7)−0.0008 (6)0.0025 (7)
O10.0208 (7)0.0350 (8)0.0218 (7)0.0044 (6)0.0006 (5)−0.0008 (6)
O20.0258 (7)0.0310 (8)0.0222 (7)−0.0046 (6)0.0083 (5)−0.0009 (6)
O30.0272 (7)0.0195 (7)0.0243 (7)0.0003 (6)0.0107 (5)0.0008 (5)
O40.0291 (8)0.0325 (9)0.0218 (8)−0.0017 (7)0.0055 (7)0.0019 (6)
C10.0211 (9)0.0216 (10)0.0178 (9)0.0005 (8)0.0028 (7)−0.0037 (8)
C20.0295 (11)0.0220 (10)0.0276 (10)0.0001 (9)0.0049 (8)0.0046 (8)
C30.0232 (10)0.0331 (12)0.0356 (12)−0.0085 (9)0.0049 (9)−0.0049 (10)
C40.0225 (10)0.0328 (12)0.0265 (10)−0.0003 (9)−0.0013 (8)−0.0026 (9)
C50.0325 (11)0.0303 (12)0.0252 (10)0.0026 (10)−0.0026 (8)0.0068 (9)
C60.0270 (10)0.0236 (11)0.0285 (10)−0.0039 (9)0.0007 (8)0.0043 (9)
C70.0278 (10)0.0267 (11)0.0263 (10)0.0028 (9)0.0123 (8)0.0033 (8)
C80.0581 (15)0.0351 (14)0.0317 (12)−0.0030 (11)0.0213 (10)−0.0043 (10)
O50.0309 (9)0.0279 (9)0.0296 (8)−0.0045 (8)0.0013 (6)−0.0003 (7)
O60.0291 (8)0.0238 (8)0.0250 (8)0.0021 (7)0.0044 (6)−0.0015 (7)
Geometric parameters (Å, º) top
Na1—O6i2.3818 (16)C2—C31.388 (3)
Na1—O62.4061 (16)C2—H2A0.9300
Na1—O42.4113 (16)C3—C41.382 (3)
Na1—O12.4543 (15)C3—H3A0.9300
Na1—O5ii2.4902 (17)C4—C51.382 (3)
Na1—O52.5014 (18)C4—H4A0.9300
Na1—Na1ii3.7040 (16)C5—C61.386 (3)
Na1—H32.61 (3)C5—H5A0.9300
P1—O21.4885 (14)C6—H6A0.9300
P1—O11.5030 (14)C7—C81.485 (3)
P1—O31.6089 (14)C7—H7A0.9700
P1—N11.6612 (16)C7—H7B0.9700
N1—C11.415 (2)C8—H8A0.9600
N1—H1A0.8600C8—H8B0.9600
O3—C71.448 (2)C8—H8C0.9600
O4—H10.81 (3)O5—H30.82 (3)
O4—H20.81 (3)O5—H40.83 (3)
C1—C61.390 (3)O6—H50.80 (3)
C1—C21.392 (3)O6—H60.83 (3)
O6i—Na1—O690.09 (4)C6—C1—C2119.07 (17)
O6i—Na1—O490.48 (6)C6—C1—N1121.88 (17)
O6—Na1—O490.65 (6)C2—C1—N1119.04 (17)
O6i—Na1—O197.38 (6)C3—C2—C1120.32 (19)
O6—Na1—O1113.74 (6)C3—C2—H2A119.8
O4—Na1—O1154.22 (6)C1—C2—H2A119.8
O6i—Na1—O5ii173.68 (7)C4—C3—C2120.5 (2)
O6—Na1—O5ii89.39 (6)C4—C3—H3A119.7
O4—Na1—O5ii83.23 (7)C2—C3—H3A119.7
O6i—Na1—O595.66 (6)C3—C4—C5119.05 (17)
O6—Na1—O5171.35 (6)C3—C4—H4A120.5
O4—Na1—O582.86 (7)C5—C4—H4A120.5
O1—Na1—O571.99 (6)C4—C5—C6121.06 (19)
O5ii—Na1—O584.19 (6)C4—C5—H5A119.5
O6—Na1—Na1ii131.34 (5)C6—C5—H5A119.5
O4—Na1—Na1ii80.61 (5)C5—C6—C1119.95 (19)
O1—Na1—Na1ii76.97 (5)C5—C6—H6A120.0
O5—Na1—Na1ii41.98 (4)C1—C6—H6A120.0
O6i—Na1—H390.9 (7)O3—C7—C8108.78 (16)
O6—Na1—H3168.7 (8)O3—C7—H7A109.9
O4—Na1—H3100.6 (8)C8—C7—H7A109.9
O1—Na1—H354.9 (8)O3—C7—H7B109.9
O5ii—Na1—H390.8 (7)C8—C7—H7B109.9
O5—Na1—H318.4 (8)H7A—C7—H7B108.3
Na1ii—Na1—H350.8 (7)C7—C8—H8A109.5
O2—P1—O1118.43 (8)C7—C8—H8B109.5
O2—P1—O3103.77 (8)H8A—C8—H8B109.5
O1—P1—O3109.53 (7)C7—C8—H8C109.5
O2—P1—N1112.93 (8)H8A—C8—H8C109.5
O1—P1—N1106.02 (8)H8B—C8—H8C109.5
O3—P1—N1105.43 (8)Na1ii—O5—Na195.81 (6)
C1—N1—P1126.77 (13)Na1ii—O5—H3111 (2)
C1—N1—H1A116.6Na1—O5—H388 (2)
P1—N1—H1A116.6Na1—O5—H4127 (2)
P1—O1—Na1124.98 (7)H3—O5—H4101 (3)
C7—O3—P1119.75 (12)Na1—O6—H5101.8 (17)
Na1—O4—H1104.5 (18)Na1—O6—H6103 (2)
Na1—O4—H2106.0 (17)H5—O6—H6114 (3)
H1—O4—H2110 (2)
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O3iii0.862.293.132 (2)166
O4—H1···O1ii0.81 (3)2.02 (3)2.808 (2)165 (2)
O4—H2···O2i0.82 (2)1.92 (3)2.693 (2)159 (2)
O5—H4···O1iii0.82 (4)2.32 (3)3.116 (2)162 (3)
O6—H5···O4iv0.80 (3)2.01 (3)2.797 (2)171 (3)
O6—H6···O2i0.83 (3)1.96 (3)2.771 (2)166 (3)
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1; (iii) x, y+1, z; (iv) x, y−1, z.

Experimental details

Crystal data
Chemical formula[Na(C8H11NO3P)(H2O)3]
Mr277.19
Crystal system, space groupMonoclinic, P21/c
Temperature (K)173
a, b, c (Å)17.332 (4), 5.2591 (11), 14.009 (3)
β (°) 100.37 (3)
V (Å3)1256.1 (5)
Z4
Radiation typeMo Kα
µ (mm−1)0.27
Crystal size (mm)0.20 × 0.12 × 0.10
Data collection
DiffractometerSiemens SMART CCD
diffractometer
Absorption correctionMulti-scan
(SADABS; Siemens, 1996)
Tmin, Tmax0.961, 0.977
No. of measured, independent and
observed [I > 2σ(I)] reflections		3993, 2145, 1716
Rint0.024
(sin θ/λ)max (Å−1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.076, 1.05
No. of reflections2145
No. of parameters178
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.19, −0.25

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1994), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Na1—O6i2.3818 (16)Na1—O12.4543 (15)
Na1—O62.4061 (16)Na1—O5ii2.4902 (17)
Na1—O42.4113 (16)Na1—O52.5014 (18)
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1A···O3iii0.862.293.132 (2)166
O4—H1···O1ii0.81 (3)2.02 (3)2.808 (2)165 (2)
O4—H2···O2i0.82 (2)1.92 (3)2.693 (2)159 (2)
O5—H4···O1iii0.82 (4)2.32 (3)3.116 (2)162 (3)
O6—H5···O4iv0.80 (3)2.01 (3)2.797 (2)171 (3)
O6—H6···O2i0.83 (3)1.96 (3)2.771 (2)166 (3)
Symmetry codes: (i) −x, y+1/2, −z+3/2; (ii) −x, −y, −z+1; (iii) x, y+1, z; (iv) x, y−1, z.
 

Acknowledgements

The authors thank the NSFC (No.20701014) and the SRP program of SCUT for financial support.

References

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ISSN: 2056-9890
Volume 64| Part 9| September 2008| Page m1161
doi:10.1107/S1600536808025233
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