Poly[[diaqua-μ(2)-hydroxido-(μ(7)-2-phos-pho-nato-ethane-sulfonato)-dicopper(II)] trihydrate].

The crystal structure of the title compound, [Cu(2)(C(2)H(4)O(6)PS)(OH)(H(2)O)(2)]·3H(2)O, consists of two Cu(2+) ions, one (O(3)PC(2)H(4)SO(3))(3-) ion and one OH(-) ion, as well as five water mol-ecules, two of which are coordinated to Cu(2+). The Cu(2+) ions are coordinated by six O atoms. The CuO(6) polyhedra are connected by μ- and μ(3)-O atoms into zigzag chains along the b axis. These chains are further connected by -CH(2)CH(2)- groups to form layers, in turn building a three-dimensional framework via hydrogen bonding.

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

[Cu2(C2H4O6PS)(OH)(H2O)2]·3H2O

M = 421.25

Monoclinic,

a = 10.553 (2) Å

b = 7.1312 (14) Å

c = 15.791 (3) Å

β = 105.07 (3)°

V = 1147.5 (4) Å3

Z = 4

Mo Kα radiation

μ = 4.09 mm−1

T = 120 (2) K

0.16 × 0.05 × 0.02 mm

Data collection

Bruker Nonius APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2007 ▶) T min = 0.783, T max = 0.922

20855 measured reflections

4352 independent reflections

3542 reflections with I > 2σ(I)

R int = 0.061

Refinement

R[F 2 > 2σ(F 2)] = 0.047

wR(F 2) = 0.089

S = 1.11

4352 reflections

163 parameters

H-atom parameters constrained

Δρmax = 0.75 e Å−3

Δρmin = −0.78 e Å−3

Data collection: COLLECT (Nonius, 1998 ▶); cell refinement: DENZO (Otwinowski & Minor, 1997 ▶) and COLLECT; data reduction: DENZO and COLLECT; 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/S1600536808033229/bt2803sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808033229/bt2803Isup2.hkl

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

[Cu2(C2H4O6PS)(OH)(H2O)2]·3H2O	F(000) = 848
Mr = 421.25	Dx = 2.438 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 30417 reflections
a = 10.553 (2) Å	θ = 2.9–33.1°
b = 7.1312 (14) Å	µ = 4.09 mm−1
c = 15.791 (3) Å	T = 120 K
β = 105.07 (3)°	Plate, colourless
V = 1147.5 (4) Å3	0.16 × 0.05 × 0.02 mm
Z = 4

Bruker Nonius APEXII CCD diffractometer	4352 independent reflections
Radiation source: Bruker Nonius FR591 rotating-anode	3542 reflections with I > 2σ(I)
10cm confocal mirrors	Rint = 0.061
Detector resolution: 4096 pixels mm-1	θmax = 33.1°, θmin = 3.2°
φ and ω scans	h = −15→16
Absorption correction: multi-scan (SADABS; Sheldrick, 2007)	k = −10→10
Tmin = 0.783, Tmax = 0.922	l = −24→24
20855 measured reflections

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)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.089	H-atom parameters constrained
S = 1.11	w = 1/[σ2(Fo2) + 7.2829P] where P = (Fo2 + 2Fc2)/3
4352 reflections	(Δ/σ)max < 0.001
163 parameters	Δρmax = 0.75 e Å−3
0 restraints	Δρmin = −0.78 e Å−3
0 constraints

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
Cu1	0.82890 (4)	0.68693 (6)	0.59499 (2)	0.00711 (8)
Cu2	0.75171 (4)	0.93431 (6)	0.75238 (3)	0.00646 (8)
P1	0.55820 (7)	0.69233 (12)	0.62006 (5)	0.00591 (13)
O1	0.5805 (2)	0.5079 (3)	0.67215 (15)	0.0087 (4)
O2	0.5796 (2)	0.8648 (3)	0.68088 (14)	0.0082 (4)
O3	0.6414 (2)	0.7048 (3)	0.55453 (14)	0.0080 (4)
S1	0.18276 (7)	0.82114 (11)	0.43204 (5)	0.00632 (12)
O4	0.1526 (2)	0.9848 (3)	0.37393 (15)	0.0099 (4)
O5	0.1833 (2)	0.6481 (3)	0.38242 (15)	0.0097 (4)
O6	0.0958 (2)	0.8096 (4)	0.49057 (15)	0.0123 (4)
C1	0.3885 (3)	0.6862 (5)	0.56008 (19)	0.0083 (5)
H1A	0.3725	0.5717	0.5258	0.010*
H1B	0.3350	0.6820	0.6015	0.010*
C2	0.3448 (3)	0.8532 (4)	0.4986 (2)	0.0096 (5)
H2A	0.4044	0.8679	0.4615	0.012*
H2B	0.3486	0.9667	0.5330	0.012*
O7	0.8254 (2)	0.6840 (3)	0.72394 (13)	0.0067 (4)
H7	0.9031	0.6654	0.7482	0.010*
OW1	0.8352 (2)	0.6968 (4)	0.47036 (15)	0.0138 (5)
H1O1	0.8932	0.7573	0.4569	0.021*
H1O2	1.0598	0.7033	0.5919	0.021*
OW2	1.0209 (2)	0.6627 (3)	0.62678 (14)	0.0106 (4)
H2O1	0.7633	0.7017	0.4347	0.016*
H2O2	1.0403	0.5590	0.6487	0.016*
OW3	0.3840 (2)	0.2617 (4)	0.66291 (16)	0.0153 (5)
H1O3	0.4395	0.3368	0.6564	0.023*
H2O3	0.3752	0.3195	0.7059	0.023*
OW4	0.1112 (2)	0.3811 (4)	0.73327 (16)	0.0147 (5)
H1O4	0.1639	0.4569	0.7617	0.022*
H2O4	0.0512	0.3840	0.7574	0.022*
OW5	0.1476 (3)	1.0144 (4)	0.6947 (2)	0.0227 (6)
H1O5	0.0800	0.9714	0.6626	0.034*
H2O5	0.1251	1.1196	0.7059	0.034*

	U11	U22	U33	U12	U13	U23
Cu1	0.00682 (16)	0.00862 (17)	0.00601 (15)	−0.00029 (14)	0.00186 (12)	0.00002 (13)
Cu2	0.00614 (15)	0.00526 (15)	0.00695 (15)	−0.00005 (12)	−0.00012 (11)	−0.00153 (12)
P1	0.0060 (3)	0.0054 (3)	0.0054 (3)	−0.0002 (3)	−0.0003 (2)	−0.0005 (3)
O1	0.0066 (10)	0.0079 (10)	0.0096 (10)	−0.0010 (8)	−0.0014 (8)	0.0024 (8)
O2	0.0094 (10)	0.0059 (9)	0.0083 (9)	−0.0011 (8)	0.0001 (8)	−0.0021 (7)
O3	0.0061 (9)	0.0104 (10)	0.0069 (9)	0.0002 (8)	0.0008 (7)	−0.0003 (8)
S1	0.0069 (3)	0.0057 (3)	0.0059 (3)	0.0002 (2)	0.0007 (2)	0.0003 (2)
O4	0.0107 (10)	0.0070 (10)	0.0106 (10)	0.0008 (8)	0.0003 (8)	0.0016 (8)
O5	0.0124 (10)	0.0064 (10)	0.0093 (9)	0.0006 (8)	0.0008 (8)	−0.0013 (8)
O6	0.0105 (10)	0.0144 (11)	0.0122 (10)	0.0006 (9)	0.0036 (8)	0.0017 (9)
C1	0.0067 (12)	0.0080 (12)	0.0090 (11)	−0.0011 (11)	−0.0002 (9)	0.0005 (11)
C2	0.0095 (13)	0.0085 (13)	0.0099 (12)	−0.0014 (10)	0.0007 (10)	0.0008 (10)
O7	0.0069 (9)	0.0050 (9)	0.0077 (8)	0.0004 (8)	0.0010 (7)	0.0000 (8)
OW1	0.0091 (10)	0.0230 (13)	0.0085 (9)	−0.0046 (10)	0.0010 (8)	0.0012 (9)
OW2	0.0121 (10)	0.0114 (11)	0.0102 (9)	0.0001 (8)	0.0061 (8)	0.0016 (8)
OW3	0.0141 (11)	0.0161 (12)	0.0146 (11)	−0.0034 (9)	0.0019 (9)	0.0018 (9)
OW4	0.0126 (11)	0.0165 (12)	0.0164 (11)	0.0000 (9)	0.0063 (9)	0.0016 (9)
OW5	0.0161 (13)	0.0183 (13)	0.0310 (15)	−0.0033 (11)	0.0010 (11)	−0.0078 (12)

Cu1—O3	1.919 (2)	O4—Cu1i	2.389 (2)
Cu1—OW2	1.965 (2)	O5—Cu2vi	2.420 (2)
Cu1—OW1	1.988 (2)	O5—Cu1ii	2.424 (2)
Cu1—O7	2.046 (2)	C1—C2	1.530 (4)
Cu1—O4i	2.389 (2)	C1—H1A	0.9700
Cu1—O5ii	2.424 (2)	C1—H1B	0.9700
Cu2—O1iii	1.932 (2)	C2—H2A	0.9700
Cu2—O2	1.937 (2)	C2—H2B	0.9700
Cu2—O7iii	2.033 (2)	O7—Cu2v	2.033 (2)
Cu2—O7	2.043 (2)	O7—H7	0.8200
Cu2—O5iv	2.420 (2)	OW1—H1O1	0.8199
P1—O3	1.524 (2)	OW1—H2O1	0.8200
P1—O1	1.537 (2)	OW2—H1O2	0.8199
P1—O1	1.537 (2)	OW2—H2O2	0.8200
P1—O2	1.541 (2)	OW3—H1O3	0.8200
P1—C1	1.795 (3)	OW3—H2O3	0.8200
O1—Cu2v	1.932 (2)	OW4—H1O4	0.8200
S1—O5	1.463 (2)	OW4—H2O4	0.8200
S1—O6	1.465 (2)	OW5—H1O5	0.8199
S1—O4	1.468 (2)	OW5—H2O5	0.8200
S1—C2	1.774 (3)
O3—Cu1—OW2	175.39 (9)	O5—S1—O6	112.38 (15)
O3—Cu1—OW1	88.01 (10)	O5—S1—O4	111.51 (13)
OW2—Cu1—OW1	87.60 (10)	O6—S1—O4	111.70 (14)
O3—Cu1—O7	92.77 (9)	O5—S1—C2	106.77 (15)
OW2—Cu1—O7	91.66 (9)	O6—S1—C2	107.42 (14)
OW1—Cu1—O7	178.32 (10)	O4—S1—C2	106.68 (14)
O3—Cu1—O4i	91.45 (9)	S1—O4—Cu1i	131.14 (14)
OW2—Cu1—O4i	90.56 (9)	S1—O5—Cu2vi	134.67 (14)
OW1—Cu1—O4i	98.45 (10)	S1—O5—Cu1ii	138.17 (14)
O7—Cu1—O4i	80.05 (9)	Cu2vi—O5—Cu1ii	85.68 (7)
O3—Cu1—O5ii	91.43 (9)	C2—C1—P1	114.3 (2)
OW2—Cu1—O5ii	88.08 (9)	C2—C1—H1A	108.7
OW1—Cu1—O5ii	101.37 (10)	P1—C1—H1A	108.7
O7—Cu1—O5ii	80.11 (8)	C2—C1—H1B	108.7
O4i—Cu1—O5ii	160.06 (8)	P1—C1—H1B	108.7
O1iii—Cu2—O2	177.30 (10)	H1A—C1—H1B	107.6
O1iii—Cu2—O7iii	89.73 (9)	C1—C2—S1	111.2 (2)
O2—Cu2—O7iii	88.38 (9)	C1—C2—H2A	109.4
O1iii—Cu2—O7	91.86 (9)	S1—C2—H2A	109.4
O2—Cu2—O7	90.07 (9)	C1—C2—H2B	109.4
O7iii—Cu2—O7	177.92 (2)	S1—C2—H2B	109.4
O1iii—Cu2—O5iv	88.29 (9)	H2A—C2—H2B	108.0
O2—Cu2—O5iv	89.48 (9)	Cu2v—O7—Cu2	122.09 (10)
O7iii—Cu2—O5iv	80.47 (8)	Cu2v—O7—Cu1	107.67 (10)
O7—Cu2—O5iv	100.90 (8)	Cu2—O7—Cu1	108.43 (10)
O3—P1—O1	112.24 (13)	Cu2v—O7—H7	99.9
O3—P1—O1	112.24 (13)	Cu2—O7—H7	115.5
O3—P1—O2	111.09 (13)	Cu1—O7—H7	101.1
O1—P1—O2	111.86 (12)	Cu1—OW1—H1O1	119.6
O1—P1—O2	111.86 (12)	Cu1—OW1—H2O1	114.7
O3—P1—C1	108.35 (13)	H1O1—OW1—H2O1	114.8
O1—P1—C1	104.75 (14)	Cu1—OW2—H1O2	117.4
O1—P1—C1	104.75 (14)	Cu1—OW2—H2O2	108.3
O2—P1—C1	108.21 (14)	H1O2—OW2—H2O2	119.3
P1—O1—Cu2v	123.42 (14)	H1O3—OW3—H2O3	90.8
P1—O2—Cu2	122.06 (14)	H1O4—OW4—H2O4	103.0
P1—O3—Cu1	119.75 (13)	H1O5—OW5—H2O5	102.8

D—H···A	D—H	H···A	D···A	D—H···A
OW1—H2O1···OW3ii	0.82	1.90	2.709 (3)	168
OW1—H1O1···O6vii	0.82	2.10	2.802 (3)	144
OW2—H1O2···O6vii	0.82	1.90	2.689 (3)	162
OW2—H2O2···OW4vii	0.82	1.85	2.634 (3)	159
OW3—H1O3···O1	0.82	1.89	2.692 (3)	166
OW3—H2O3···OW5viii	0.82	2.16	2.967 (4)	170
OW4—H2O4···O2viii	0.82	1.89	2.707 (3)	174
OW4—H1O4···OW5viii	0.82	1.97	2.677 (4)	144
OW5—H1O5···OW2ix	0.82	2.32	2.912 (4)	130
OW5—H2O5···OW4x	0.82	1.93	2.735 (4)	168

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
OW1—H2O1⋯OW3i	0.82	1.90	2.709 (3)	168
OW1—H1O1⋯O6ii	0.82	2.10	2.802 (3)	144
OW2—H1O2⋯O6ii	0.82	1.90	2.689 (3)	162
OW2—H2O2⋯OW4ii	0.82	1.85	2.634 (3)	159
OW3—H1O3⋯O1	0.82	1.89	2.692 (3)	166
OW3—H2O3⋯OW5iii	0.82	2.16	2.967 (4)	170
OW4—H2O4⋯O2iii	0.82	1.89	2.707 (3)	174
OW4—H1O4⋯OW5iii	0.82	1.97	2.677 (4)	144
OW5—H1O5⋯OW2iv	0.82	2.32	2.912 (4)	130
OW5—H2O5⋯OW4v	0.82	1.93	2.735 (4)	168

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .