Diaqua-(triethano-lamine)copper(II) sulfate monohydrate.

The asymmetric unit of the title compound, [Cu(C(6)H(15)NO(3))(H(2)O)(2)]SO(4)·H(2)O, contains a complex cation, a sulfate anion and one uncoordinated water mol-ecule. In the complex cation, the Cu(II) ion is coordinated by five O atoms (three of which are from the triethano-lamine ligand and two from coordinated water mol-ecules) and one N atom of the triethano-lamine ligand in a typical Jahn-Teller-distorted octa-hedral geometry. Classical inter-molecular O-H⋯O hydrogen bonds link the cation, the sulfate anion and the water mol-ecule into a two-dimensional network.

Related literature

Metal-ion-containing supra­molecular structures can be used as zeolite-like matarials (Venkataraman et al., 1995 ▶; Kepert & Rosseinsky, 1999 ▶), catalysts (Fujita et al., 1994 ▶) and magnetic materials (Kahn, 1993 ▶). For related strutures, see: Guo et al. (2009 ▶); Haukka et al. (2005 ▶); Krabbes et al. (2000 ▶); Topcu et al. (2001 ▶); Ucar et al. (2004 ▶). For comparative bond lengths, see: Yeşilel et al. (2004 ▶). İçbudak et al. (1995 ▶).

Experimental

Crystal data

[Cu(C6H15NO3)(H2O)2]SO4·H2O

M = 362.84

Orthorhombic,

a = 12.502 (3) Å

b = 14.835 (3) Å

c = 15.049 (3) Å

V = 2791.1 (10) Å3

Z = 8

Mo Kα radiation

μ = 1.76 mm−1

T = 293 K

0.46 × 0.43 × 0.28 mm

Data collection

Siemens SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.471, T max = 0.619

24803 measured reflections

3180 independent reflections

2903 reflections with I > 2σ(I)

R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.095

S = 1.01

3180 reflections

200 parameters

14 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.66 e Å−3

Δρmin = −0.54 e Å−3

Data collection: SMART (Siemens, 1994 ▶); cell refinement: SAINT (Siemens, 1994 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809026166/fj2232sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809026166/fj2232Isup2.hkl

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

[Cu(C6H15NO3)(H2O)2]SO4·H2O	F(000) = 1512
Mr = 362.84	Dx = 1.727 Mg m−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 24803 reflections
a = 12.502 (3) Å	θ = 3.1–27.4°
b = 14.835 (3) Å	µ = 1.76 mm−1
c = 15.049 (3) Å	T = 293 K
V = 2791.1 (10) Å3	Block, blue
Z = 8	0.46 × 0.43 × 0.28 mm

Siemens SMART CCD area-detector diffractometer	3180 independent reflections
Radiation source: fine-focus sealed tube	2903 reflections with I > 2σ(I)
graphite	Rint = 0.036
ω scans	θmax = 27.4°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→15
Tmin = 0.471, Tmax = 0.619	k = −17→19
24803 measured reflections	l = −19→19

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)] = 0.030	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.095	w = 1/[σ2(Fo2) + (0.062P)2 + 2.0253P] where P = (Fo2 + 2Fc2)/3
S = 1.01	(Δ/σ)max = 0.001
3180 reflections	Δρmax = 0.66 e Å−3
200 parameters	Δρmin = −0.53 e Å−3
14 restraints	Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0166 (8)

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	0.817285 (19)	0.161186 (16)	0.563698 (16)	0.02242 (12)
N1	0.79877 (14)	0.28534 (12)	0.50841 (12)	0.0263 (4)
O1	0.72865 (15)	0.24227 (11)	0.67944 (11)	0.0355 (4)
H1C	0.6857 (19)	0.2171 (19)	0.7100 (18)	0.043*
O2	0.87331 (18)	0.13070 (13)	0.42137 (12)	0.0449 (4)
H2C	0.902 (2)	0.0986 (19)	0.3874 (18)	0.054*
O3	0.96021 (12)	0.20915 (11)	0.59952 (11)	0.0327 (4)
H3C	0.992 (2)	0.1803 (16)	0.6366 (15)	0.039*
O4	0.67091 (12)	0.11906 (11)	0.52784 (11)	0.0303 (3)
H4C	0.636 (2)	0.0983 (19)	0.5697 (12)	0.036*
H4D	0.668 (2)	0.0999 (17)	0.4809 (10)	0.036*
O5	0.84098 (12)	0.04673 (10)	0.62306 (11)	0.0295 (3)
H5C	0.8032 (16)	0.0406 (13)	0.6761 (12)	0.035*
H5D	0.9054 (12)	0.0446 (18)	0.6411 (16)	0.035*
O6	1.07432 (17)	0.14707 (12)	0.73118 (14)	0.0482 (5)
O7	1.02862 (13)	−0.00389 (11)	0.68697 (11)	0.0368 (4)
O8	1.20422 (14)	0.02931 (15)	0.74339 (13)	0.0488 (5)
O9	1.05504 (15)	0.03349 (14)	0.84170 (11)	0.0474 (5)
C1	0.6991 (2)	0.32729 (17)	0.54436 (19)	0.0353 (5)
H1A	0.6376	0.2939	0.5228	0.042*
H1B	0.6934	0.3886	0.5224	0.042*
C2	0.6971 (2)	0.32862 (16)	0.64443 (18)	0.0368 (5)
H2A	0.7454	0.3748	0.6661	0.044*
H2B	0.6255	0.3432	0.6648	0.044*
C3	0.7865 (2)	0.27310 (17)	0.41066 (15)	0.0374 (5)
H3A	0.7908	0.3315	0.3818	0.045*
H3B	0.7164	0.2480	0.3984	0.045*
C4	0.8714 (3)	0.21142 (19)	0.37171 (16)	0.0453 (6)
H4A	0.8551	0.1984	0.3100	0.054*
H4B	0.9409	0.2405	0.3743	0.054*
C5	0.8955 (2)	0.34057 (14)	0.52931 (17)	0.0334 (5)
H5A	0.8742	0.4026	0.5393	0.040*
H5B	0.9438	0.3395	0.4788	0.040*
C6	0.95341 (18)	0.30592 (15)	0.61051 (15)	0.0323 (5)
H6A	1.0243	0.3322	0.6145	0.039*
H6B	0.9140	0.3209	0.6641	0.039*
S1	1.09031 (4)	0.05082 (3)	0.75083 (3)	0.02484 (15)
O1W	0.65014 (16)	0.0231 (2)	0.38367 (16)	0.0664 (7)
H1WA	0.6900 (18)	−0.002 (3)	0.3429 (19)	0.080*
H1WB	0.5855 (10)	0.012 (3)	0.370 (2)	0.080*

	U11	U22	U33	U12	U13	U23
Cu1	0.02221 (17)	0.02101 (17)	0.02405 (17)	−0.00087 (9)	−0.00356 (8)	0.00115 (8)
N1	0.0297 (9)	0.0254 (8)	0.0237 (8)	0.0019 (7)	−0.0029 (6)	0.0020 (7)
O1	0.0411 (9)	0.0307 (8)	0.0348 (9)	−0.0030 (7)	0.0084 (7)	0.0015 (6)
O2	0.0641 (13)	0.0379 (10)	0.0328 (9)	0.0127 (9)	0.0087 (8)	−0.0050 (7)
O3	0.0293 (8)	0.0305 (8)	0.0383 (9)	−0.0047 (6)	−0.0108 (6)	0.0063 (6)
O4	0.0286 (8)	0.0330 (9)	0.0292 (8)	−0.0045 (6)	−0.0041 (6)	−0.0027 (6)
O5	0.0237 (7)	0.0276 (8)	0.0371 (9)	0.0004 (6)	−0.0019 (6)	0.0064 (6)
O6	0.0613 (12)	0.0291 (8)	0.0541 (11)	−0.0006 (8)	−0.0309 (10)	0.0031 (8)
O7	0.0305 (8)	0.0368 (8)	0.0432 (9)	0.0059 (7)	−0.0116 (7)	−0.0122 (7)
O8	0.0234 (8)	0.0750 (13)	0.0480 (11)	0.0101 (9)	−0.0048 (7)	−0.0188 (10)
O9	0.0400 (10)	0.0720 (13)	0.0301 (9)	−0.0181 (9)	0.0007 (7)	0.0043 (8)
C1	0.0351 (12)	0.0285 (11)	0.0422 (13)	0.0086 (9)	−0.0014 (10)	−0.0001 (9)
C2	0.0402 (13)	0.0274 (11)	0.0430 (14)	0.0027 (9)	0.0075 (10)	−0.0052 (9)
C3	0.0494 (13)	0.0395 (12)	0.0232 (10)	0.0049 (11)	−0.0083 (10)	0.0048 (9)
C4	0.0582 (16)	0.0522 (15)	0.0254 (11)	0.0055 (13)	0.0059 (11)	0.0023 (10)
C5	0.0384 (13)	0.0261 (10)	0.0357 (12)	−0.0080 (9)	−0.0042 (10)	0.0078 (8)
C6	0.0334 (11)	0.0307 (11)	0.0328 (11)	−0.0092 (9)	−0.0050 (9)	0.0015 (8)
S1	0.0206 (3)	0.0285 (3)	0.0254 (3)	0.00207 (19)	−0.00341 (16)	−0.00080 (18)
O1W	0.0345 (10)	0.1096 (19)	0.0551 (13)	−0.0124 (12)	0.0036 (9)	−0.0468 (13)

Cu1—O5	1.9414 (15)	O7—S1	1.4755 (16)
Cu1—O3	1.9975 (16)	O8—S1	1.4638 (18)
Cu1—O4	2.0076 (16)	O9—S1	1.4596 (18)
Cu1—N1	2.0343 (18)	C1—C2	1.506 (4)
Cu1—O2	2.2984 (18)	C1—H1A	0.9700
Cu1—O1	2.3893 (17)	C1—H1B	0.9700
N1—C3	1.490 (3)	C2—H2A	0.9700
N1—C5	1.494 (3)	C2—H2B	0.9700
N1—C1	1.495 (3)	C3—C4	1.519 (4)
O1—C2	1.440 (3)	C3—H3A	0.9700
O1—H1C	0.800 (10)	C3—H3B	0.9700
O2—C4	1.412 (3)	C4—H4A	0.9700
O2—H2C	0.788 (10)	C4—H4B	0.9700
O3—C6	1.448 (3)	C5—C6	1.510 (3)
O3—H3C	0.810 (10)	C5—H5A	0.9700
O4—H4C	0.825 (15)	C5—H5B	0.9700
O4—H4D	0.762 (13)	C6—H6A	0.9700
O5—H5C	0.931 (14)	C6—H6B	0.9700
O5—H5D	0.851 (16)	O1W—H1WA	0.871 (9)
O6—S1	1.4717 (18)	O1W—H1WB	0.851 (10)
O5—Cu1—O3	92.92 (7)	C2—C1—H1B	109.1
O5—Cu1—O4	89.46 (7)	H1A—C1—H1B	107.9
O3—Cu1—O4	177.25 (7)	O1—C2—C1	110.46 (19)
O5—Cu1—N1	175.92 (7)	O1—C2—H2A	109.6
O3—Cu1—N1	83.66 (7)	C1—C2—H2A	109.6
O4—Cu1—N1	93.91 (7)	O1—C2—H2B	109.6
O5—Cu1—O2	102.14 (7)	C1—C2—H2B	109.6
O3—Cu1—O2	92.81 (8)	H2A—C2—H2B	108.1
O4—Cu1—O2	88.05 (8)	N1—C3—C4	112.50 (19)
N1—Cu1—O2	80.31 (7)	N1—C3—H3A	109.1
O5—Cu1—O1	100.12 (6)	C4—C3—H3A	109.1
O3—Cu1—O1	92.23 (7)	N1—C3—H3B	109.1
O4—Cu1—O1	85.98 (7)	C4—C3—H3B	109.1
N1—Cu1—O1	77.85 (6)	H3A—C3—H3B	107.8
O2—Cu1—O1	156.89 (6)	O2—C4—C3	108.6 (2)
C3—N1—C5	110.95 (18)	O2—C4—H4A	110.0
C3—N1—C1	108.82 (18)	C3—C4—H4A	110.0
C5—N1—C1	111.76 (18)	O2—C4—H4B	110.0
C3—N1—Cu1	107.77 (14)	C3—C4—H4B	110.0
C5—N1—Cu1	108.55 (13)	H4A—C4—H4B	108.4
C1—N1—Cu1	108.89 (14)	N1—C5—C6	111.81 (17)
C2—O1—Cu1	107.96 (13)	N1—C5—H5A	109.3
C2—O1—H1C	116 (2)	C6—C5—H5A	109.3
Cu1—O1—H1C	120 (2)	N1—C5—H5B	109.3
C4—O2—Cu1	108.75 (14)	C6—C5—H5B	109.3
C4—O2—H2C	100 (3)	H5A—C5—H5B	107.9
Cu1—O2—H2C	150 (3)	O3—C6—C5	105.85 (17)
C6—O3—Cu1	109.37 (12)	O3—C6—H6A	110.6
C6—O3—H3C	118 (2)	C5—C6—H6A	110.6
Cu1—O3—H3C	116 (2)	O3—C6—H6B	110.6
Cu1—O4—H4C	113.1 (19)	C5—C6—H6B	110.6
Cu1—O4—H4D	114 (2)	H6A—C6—H6B	108.7
H4C—O4—H4D	123 (2)	O9—S1—O8	109.10 (12)
Cu1—O5—H5C	113.7 (10)	O9—S1—O6	108.55 (13)
Cu1—O5—H5D	108.9 (18)	O8—S1—O6	109.17 (13)
H5C—O5—H5D	101.7 (15)	O9—S1—O7	110.82 (11)
N1—C1—C2	112.4 (2)	O8—S1—O7	109.80 (10)
N1—C1—H1A	109.1	O6—S1—O7	109.38 (10)
C2—C1—H1A	109.1	H1WA—O1W—H1WB	107.0 (15)
N1—C1—H1B	109.1

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O8i	0.87 (1)	1.90 (1)	2.753 (3)	166 (3)
O1—H1C···O6ii	0.80 (1)	1.95 (1)	2.744 (2)	172 (3)
O1W—H1WB···O9iii	0.85 (1)	1.93 (1)	2.772 (3)	171 (4)
O2—H2C···O7i	0.79 (1)	1.99 (1)	2.775 (2)	172 (4)
O3—H3C···O6	0.81 (1)	1.82 (1)	2.609 (2)	164 (3)
O4—H4C···O9ii	0.83 (2)	1.93 (2)	2.750 (2)	172 (3)
O4—H4D···O1W	0.76 (1)	1.87 (2)	2.608 (3)	164 (3)
O5—H5D···O7	0.85 (2)	1.83 (2)	2.644 (2)	158 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O8i	0.871 (9)	1.899 (13)	2.753 (3)	166 (3)
O1—H1C⋯O6ii	0.800 (10)	1.950 (11)	2.744 (2)	172 (3)
O1W—H1WB⋯O9iii	0.851 (10)	1.928 (12)	2.772 (3)	171 (4)
O2—H2C⋯O7i	0.788 (10)	1.992 (11)	2.775 (2)	172 (4)
O3—H3C⋯O6	0.810 (10)	1.822 (13)	2.609 (2)	164 (3)
O4—H4C⋯O9ii	0.825 (15)	1.932 (17)	2.750 (2)	172 (3)
O4—H4D⋯O1W	0.762 (13)	1.867 (15)	2.608 (3)	164 (3)
O5—H5D⋯O7	0.851 (16)	1.834 (18)	2.644 (2)	158 (3)

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