Poly[[aqua-tri-μ(3)-hydroxido-(μ(4)-2-phos-phon-ato-ethane-sulfonato)-dierbium(III)] monohydrate].

The crystal structure of the title compound, {[Er(2)(C(2)H(4)O(6)PS)(OH)(3)(H(2)O)]·H(2)O}(n), consists of two Er(3+) ions, one (C(2)H(4)O(6)PS)(3-) ion, three OH(-) ions, and two water mol-ecule. The Er(3+) ions form ErO(8) polyhedra., which are connected by μ- and μ(3)-O atoms. Thus, inorganic Er-O-Er layers of edge- and face-sharing polyhedra are observed. Whereas most often in metal phosphono-sulfonates the organic linker bridges adjacent layers, in the title compound, the (O(3)PC(2)H(4)SO(3))(3-) anion is only connected to one Er-O-Er layer. Short interatomic O⋯O distances [2.898 (8), 2.997 (14) and 2.768 (10) Å] indicate hydrogen bonding between the layers. The noncoordinated water mol-ecules are located between the layers.

Related literature

For related structures, see: Sonnauer et al. (2007 ▶); Sonnauer & Stock (2008a ▶,b ▶); Benedetto et al. (1997 ▶); Adani et al. (1998 ▶); Du et al. (2006a ▶,b ▶); Du, Li et al. (2007 ▶); Du, Prosvirin & Mao (2007 ▶); Du, Xu et al. (2007 ▶).

Experimental

Crystal data

[Er2(C2H4O6PS)(OH)3(H2O)]·H2O

M = 608.65

Triclinic,

a = 5.8621 (6) Å

b = 9.0443 (9) Å

c = 11.6240 (11) Å

α = 105.543 (12)°

β = 101.713 (11)°

γ = 101.885 (11)°

V = 558.81 (10) Å3

Z = 2

Mo Kα radiation

μ = 15.29 mm−1

T = 293 (2) K

0.08 × 0.07 × 0.06 mm

Data collection

Stoe IPDS-1 diffractometer

Absorption correction: ψ scan (X-RED and X-SHAPE; Stoe & Cie, 1999 ▶) T min = 0.293, T max = 0.399

4731 measured reflections

2664 independent reflections

2207 reflections with I > 2σ(I)

R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.082

S = 0.97

2664 reflections

155 parameters

H-atom parameters constrained

Δρmax = 1.61 e Å−3

Δρmin = −2.07 e Å−3

Data collection: IPDS Program Package (Stoe & Cie, 1998 ▶); cell refinement: IPDS Program Package; data reduction: IPDS Program Package; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg & Putz, 1999 ▶); software used to prepare material for publication: publCIF (Westrip, 2008 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808033230/bt2804sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808033230/bt2804Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Er2(C2H4O6PS)(OH)3(H2O)]·H2O	Z = 2
Mr = 608.65	F(000) = 554
Triclinic, P1	Dx = 3.611 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.8621 (6) Å	Cell parameters from 4793 reflections
b = 9.0443 (9) Å	θ = 2.5–28°
c = 11.6240 (11) Å	µ = 15.29 mm−1
α = 105.543 (12)°	T = 293 K
β = 101.713 (11)°	Rod, pink
γ = 101.885 (11)°	0.08 × 0.07 × 0.06 mm
V = 558.81 (10) Å3

Stoe IPDS-1 diffractometer	2664 independent reflections
Radiation source: fine-focus sealed tube	2207 reflections with I > 2σ(I)
graphite	Rint = 0.041
φ scans	θmax = 28.1°, θmin = 2.4°
Absorption correction: ψ scan (X-RED and X-SHAPE; Stoe & Cie, 1999)	h = −7→7
Tmin = 0.293, Tmax = 0.399	k = −11→11
4731 measured reflections	l = −15→15

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031	H-atom parameters constrained
wR(F2) = 0.082	w = 1/[σ2(Fo2) + (0.0577P)2] where P = (Fo2 + 2Fc2)/3
S = 0.97	(Δ/σ)max = 0.001
2664 reflections	Δρmax = 1.61 e Å−3
155 parameters	Δρmin = −2.07 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0044 (5)

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.

	x	y	z	Uiso*/Ueq
Er1	0.21965 (5)	0.71416 (3)	0.57132 (3)	0.00796 (12)
Er2	0.27992 (5)	1.10732 (3)	0.55352 (3)	0.00839 (12)
S1	0.6239 (4)	0.2840 (2)	0.86984 (18)	0.0197 (4)
P1	0.6867 (3)	0.5153 (2)	0.65414 (16)	0.0080 (3)
O1	0.5161 (10)	0.6197 (6)	0.6590 (5)	0.0150 (10)
O2	0.5556 (9)	0.3377 (5)	0.5872 (5)	0.0106 (9)
O3	0.8809 (9)	0.5494 (6)	0.5852 (5)	0.0129 (10)
O4	0.5879 (13)	0.2641 (8)	0.9845 (6)	0.0324 (15)
O5	0.3963 (11)	0.2164 (7)	0.7714 (5)	0.0214 (12)
O6	0.8156 (13)	0.2224 (8)	0.8314 (7)	0.0323 (15)
O7	−0.0251 (9)	1.0829 (6)	0.3821 (5)	0.0110 (9)
O8	0.0459 (10)	0.7988 (6)	0.4152 (5)	0.0170 (11)
O9	0.5197 (9)	0.9454 (5)	0.6002 (5)	0.0100 (9)
O10	0.3173 (12)	0.8253 (7)	0.7926 (6)	0.0255 (13)
C1	0.8513 (15)	0.5462 (9)	0.8095 (7)	0.0185 (15)
H1A	0.9760	0.4907	0.8057	0.022*
H1B	0.9328	0.6592	0.8479	0.022*
C2	0.7080 (16)	0.4931 (10)	0.8961 (7)	0.0217 (16)
H2A	0.5621	0.5287	0.8864	0.026*
H2B	0.8053	0.5464	0.9813	0.026*
O11	0.093 (2)	1.0351 (13)	0.9079 (12)	0.078 (4)

	U11	U22	U33	U12	U13	U23
Er1	0.00654 (18)	0.00560 (17)	0.01466 (18)	0.00295 (11)	0.00471 (12)	0.00566 (12)
Er2	0.00577 (18)	0.00797 (17)	0.01466 (18)	0.00329 (12)	0.00454 (12)	0.00646 (12)
S1	0.0221 (10)	0.0209 (9)	0.0176 (9)	0.0061 (8)	0.0051 (8)	0.0086 (7)
P1	0.0070 (8)	0.0064 (7)	0.0131 (8)	0.0029 (6)	0.0043 (6)	0.0053 (6)
O1	0.015 (3)	0.015 (2)	0.022 (3)	0.012 (2)	0.008 (2)	0.009 (2)
O2	0.010 (2)	0.009 (2)	0.015 (2)	0.0000 (18)	0.0045 (19)	0.0069 (18)
O3	0.010 (3)	0.017 (2)	0.016 (2)	0.004 (2)	0.008 (2)	0.009 (2)
O4	0.043 (4)	0.037 (4)	0.018 (3)	0.006 (3)	0.006 (3)	0.016 (3)
O5	0.019 (3)	0.025 (3)	0.012 (2)	0.000 (2)	−0.001 (2)	0.001 (2)
O6	0.032 (4)	0.035 (4)	0.039 (4)	0.019 (3)	0.015 (3)	0.014 (3)
O7	0.004 (2)	0.012 (2)	0.016 (2)	0.0030 (18)	0.0005 (19)	0.0030 (18)
O8	0.020 (3)	0.024 (3)	0.018 (3)	0.019 (2)	0.009 (2)	0.012 (2)
O9	0.007 (2)	0.009 (2)	0.015 (2)	0.0002 (18)	0.0050 (19)	0.0058 (18)
O10	0.032 (4)	0.027 (3)	0.022 (3)	0.015 (3)	0.009 (3)	0.009 (2)
C1	0.015 (4)	0.018 (4)	0.020 (4)	−0.001 (3)	0.003 (3)	0.006 (3)
C2	0.023 (4)	0.025 (4)	0.018 (4)	0.003 (3)	0.006 (3)	0.012 (3)
O11	0.108 (9)	0.093 (7)	0.119 (9)	0.082 (7)	0.093 (8)	0.086 (7)

Er1—O1	2.269 (5)	S1—O4	1.442 (6)
Er1—O3i	2.287 (5)	S1—O6	1.449 (7)
Er1—O8	2.287 (5)	S1—O5	1.460 (6)
Er1—O9	2.334 (5)	S1—C2	1.777 (8)
Er1—O7ii	2.354 (5)	P1—O1	1.509 (5)
Er1—O10	2.394 (6)	P1—O2	1.535 (5)
Er1—O3iii	2.450 (5)	P1—O3	1.547 (5)
Er1—O2iii	2.475 (5)	P1—C1	1.784 (8)
Er1—P1iii	3.1010 (18)	P1—Er1iii	3.1010 (18)
Er1—Er2	3.5662 (5)	O2—Er2vi	2.242 (4)
Er1—Er2iv	3.7884 (6)	O2—Er1iii	2.475 (5)
Er1—Er2ii	3.8428 (6)	O3—Er1vii	2.287 (5)
Er2—O2v	2.242 (5)	O3—Er1iii	2.450 (5)
Er2—O8ii	2.299 (5)	O5—Er2vi	2.353 (5)
Er2—O7	2.317 (5)	O7—Er1ii	2.354 (5)
Er2—O9	2.319 (5)	O7—Er2ii	2.416 (5)
Er2—O9iv	2.329 (5)	O8—Er2ii	2.299 (5)
Er2—O5v	2.353 (5)	O9—Er2iv	2.329 (5)
Er2—O7ii	2.416 (5)	C1—C2	1.544 (10)
Er2—O8	2.716 (6)	C1—H1A	0.9700
Er2—Er2ii	3.2420 (8)	C1—H1B	0.9700
Er2—Er2iv	3.7479 (7)	C2—H2A	0.9700
Er2—Er1iv	3.7884 (6)	C2—H2B	0.9700
O1—Er1—O3i	101.48 (18)	O7—Er2—O8	67.01 (16)
O1—Er1—O8	150.13 (18)	O9—Er2—O8	70.88 (16)
O3i—Er1—O8	99.53 (19)	O9iv—Er2—O8	76.51 (16)
O1—Er1—O9	87.87 (18)	O5v—Er2—O8	126.96 (17)
O3i—Er1—O9	160.71 (18)	O7ii—Er2—O8	54.15 (16)
O8—Er1—O9	78.90 (19)	O2v—Er2—Er2ii	148.76 (13)
O1—Er1—O7ii	141.65 (18)	O8ii—Er2—Er2ii	55.60 (15)
O3i—Er1—O7ii	85.63 (17)	O7—Er2—Er2ii	48.05 (12)
O8—Er1—O7ii	60.84 (17)	O9—Er2—Er2ii	108.32 (12)
O9—Er1—O7ii	76.79 (17)	O9iv—Er2—Er2ii	109.66 (12)
O1—Er1—O10	70.82 (19)	O5v—Er2—Er2ii	112.02 (14)
O3i—Er1—O10	86.1 (2)	O7ii—Er2—Er2ii	45.52 (12)
O8—Er1—O10	131.87 (19)	O8—Er2—Er2ii	44.30 (11)
O9—Er1—O10	81.02 (19)	O2v—Er2—Er1	142.54 (13)
O7ii—Er1—O10	72.17 (18)	O8ii—Er2—Er1	112.98 (13)
O1—Er1—O3iii	80.62 (18)	O7—Er2—Er1	105.98 (12)
O3i—Er1—O3iii	69.78 (19)	O9—Er2—Er1	40.13 (11)
O8—Er1—O3iii	87.03 (18)	O9iv—Er2—Er1	90.81 (11)
O9—Er1—O3iii	128.90 (16)	O5v—Er2—Er1	90.97 (14)
O7ii—Er1—O3iii	135.88 (18)	O7ii—Er2—Er1	40.96 (11)
O10—Er1—O3iii	137.99 (18)	O8—Er2—Er1	39.89 (10)
O1—Er1—O2iii	76.65 (17)	Er2ii—Er2—Er1	68.536 (15)
O3i—Er1—O2iii	128.23 (17)	O2v—Er2—Er2iv	88.10 (13)
O8—Er1—O2iii	73.69 (17)	O8ii—Er2—Er2iv	168.52 (15)
O9—Er1—O2iii	70.13 (16)	O7—Er2—Er2iv	108.96 (12)
O7ii—Er1—O2iii	127.72 (16)	O9—Er2—Er2iv	36.36 (11)
O10—Er1—O2iii	136.9 (2)	O9iv—Er2—Er2iv	36.18 (12)
O3iii—Er1—O2iii	58.77 (15)	O5v—Er2—Er2iv	110.34 (15)
O1—Er1—P1iii	76.23 (14)	O7ii—Er2—Er2iv	103.29 (11)
O3i—Er1—P1iii	99.19 (13)	O8—Er2—Er2iv	69.65 (11)
O8—Er1—P1iii	79.66 (13)	Er2ii—Er2—Er2iv	113.801 (19)
O9—Er1—P1iii	99.42 (12)	Er1—Er2—Er2iv	62.333 (12)
O7ii—Er1—P1iii	140.41 (12)	O2v—Er2—Er1iv	38.73 (13)
O10—Er1—P1iii	147.01 (15)	O8ii—Er2—Er1iv	127.02 (12)
O3iii—Er1—P1iii	29.49 (11)	O7—Er2—Er1iv	93.57 (12)
O2iii—Er1—P1iii	29.30 (11)	O9—Er2—Er1iv	85.59 (11)
O1—Er1—Er2	126.95 (13)	O9iv—Er2—Er1iv	35.72 (12)
O3i—Er1—Er2	126.08 (13)	O5v—Er2—Er1iv	109.15 (14)
O8—Er1—Er2	49.59 (14)	O7ii—Er2—Er1iv	159.77 (11)
O9—Er1—Er2	39.82 (12)	O8—Er2—Er1iv	112.23 (11)
O7ii—Er1—Er2	42.28 (11)	Er2ii—Er2—Er1iv	138.048 (15)
O10—Er1—Er2	88.68 (14)	Er1—Er2—Er1iv	118.815 (12)
O3iii—Er1—Er2	133.33 (11)	Er2iv—Er2—Er1iv	56.483 (10)
O2iii—Er1—Er2	88.92 (10)	O4—S1—O6	114.3 (4)
P1iii—Er1—Er2	112.89 (3)	O4—S1—O5	110.4 (4)
O1—Er1—Er2iv	81.22 (13)	O6—S1—O5	111.1 (4)
O3i—Er1—Er2iv	161.90 (13)	O4—S1—C2	106.3 (4)
O8—Er1—Er2iv	72.40 (14)	O6—S1—C2	107.4 (4)
O9—Er1—Er2iv	35.63 (12)	O5—S1—C2	106.9 (4)
O7ii—Er1—Er2iv	103.46 (11)	O1—P1—O2	112.9 (3)
O10—Er1—Er2iv	111.42 (16)	O1—P1—O3	116.1 (3)
O3iii—Er1—Er2iv	93.28 (11)	O2—P1—O3	103.3 (3)
O2iii—Er1—Er2iv	34.51 (11)	O1—P1—C1	108.1 (4)
P1iii—Er1—Er2iv	63.81 (3)	O2—P1—C1	110.6 (3)
Er2—Er1—Er2iv	61.185 (12)	O3—P1—C1	105.5 (3)
O1—Er1—Er2ii	175.89 (14)	O1—P1—Er1iii	130.4 (2)
O3i—Er1—Er2ii	78.19 (13)	O2—P1—Er1iii	52.12 (18)
O8—Er1—Er2ii	33.17 (13)	O3—P1—Er1iii	51.2 (2)
O9—Er1—Er2ii	91.27 (12)	C1—P1—Er1iii	121.5 (3)
O7ii—Er1—Er2ii	34.35 (12)	P1—O1—Er1	153.3 (3)
O10—Er1—Er2ii	105.08 (14)	P1—O2—Er2vi	154.7 (3)
O3iii—Er1—Er2ii	103.01 (12)	P1—O2—Er1iii	98.6 (2)
O2iii—Er1—Er2ii	106.83 (11)	Er2vi—O2—Er1iii	106.76 (19)
P1iii—Er1—Er2ii	107.88 (4)	P1—O3—Er1vii	150.2 (3)
Er2—Er1—Er2ii	51.734 (13)	P1—O3—Er1iii	99.3 (2)
Er2iv—Er1—Er2ii	100.378 (12)	Er1vii—O3—Er1iii	110.22 (19)
O2v—Er2—O8ii	100.04 (19)	S1—O5—Er2vi	136.5 (3)
O2v—Er2—O7	105.14 (17)	Er2—O7—Er1ii	110.7 (2)
O8ii—Er2—O7	61.23 (18)	Er2—O7—Er2ii	86.43 (16)
O2v—Er2—O9	102.46 (17)	Er1ii—O7—Er2ii	96.76 (17)
O8ii—Er2—O9	146.13 (16)	Er1—O8—Er2ii	113.9 (2)
O7—Er2—O9	133.96 (17)	Er1—O8—Er2	90.51 (19)
O2v—Er2—O9iv	74.44 (17)	Er2ii—O8—Er2	80.09 (15)
O8ii—Er2—O9iv	138.60 (17)	Er2—O9—Er2iv	107.46 (18)
O7—Er2—O9iv	80.31 (17)	Er2—O9—Er1	100.05 (18)
O9—Er2—O9iv	72.54 (18)	Er2iv—O9—Er1	108.64 (19)
O2v—Er2—O5v	77.68 (19)	C2—C1—P1	117.8 (6)
O8ii—Er2—O5v	79.5 (2)	C2—C1—H1A	107.9
O7—Er2—O5v	140.67 (19)	P1—C1—H1A	107.9
O9—Er2—O5v	80.92 (19)	C2—C1—H1B	107.9
O9iv—Er2—O5v	135.8 (2)	P1—C1—H1B	107.9
O2v—Er2—O7ii	153.74 (18)	H1A—C1—H1B	107.2
O8ii—Er2—O7ii	72.76 (17)	C1—C2—S1	115.0 (6)
O7—Er2—O7ii	93.57 (16)	C1—C2—H2A	108.5
O9—Er2—O7ii	75.87 (16)	S1—C2—H2A	108.5
O9iv—Er2—O7ii	127.80 (16)	C1—C2—H2B	108.5
O5v—Er2—O7ii	76.18 (18)	S1—C2—H2B	108.5
O2v—Er2—O8	150.83 (16)	H2A—C2—H2B	107.5
O8ii—Er2—O8	99.91 (16)