Copper(II) selenate pentahydrate, CuSeO₄·5H₂O

Copper(II) selenate pentahydrate is isotypic with its sulfate analogue. All atoms are on general positions except Cu1 and Cu2 (both with site symmetry ). The Jahn-Teller distortion of the CuO₂(H₂O)₄ `octahedra' is slightly less pronounced than in the sulfate analogue. The average Se-O bond length is 1.640 Å.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](Se-O) = 0.001 Å
• R factor = 0.018
• wR factor = 0.047
• Data-to-parameter ratio = 15.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
          Tmin and Tmax reported:      0.233     0.437
          Tmin and Tmax expected:      0.174     0.371
          RR =      1.135
          Please check that your absorption correction is appropriate.

PLAT_354  Alert C Short O-H Bond (0.82A)     OW8    -   H82    =       0.69 Ang.

General Notes



ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      0.849
          Tmax scaled      0.371 Tmin scaled      0.197


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check

---

Computing details

Data collection: COLLECT (Nonius, 2001); cell refinement: HKL, SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL, DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: ATOMS (Shape Software, 1999); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997b).

'copper(II) selenate pentahydrate'

Crystal data

CuH10O9Se	Z = 2
Mr = 296.58	F(000) = 290
Triclinic, P1	Dx = 2.576 Mg m^−3
a = 6.083 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 6.226 (1) Å	Cell parameters from 3095 reflections
c = 10.867 (2) Å	θ = 3.6–30.0°
α = 77.14 (3)°	µ = 7.63 mm^−1
β = 82.20 (3)°	T = 293 K
γ = 72.91 (3)°	Fragment, pale blue
V = 382.43 (11) Å^3	0.27 × 0.20 × 0.13 mm

Data collection

Nonius KappaCCD diffractometer	2194 independent reflections
Radiation source: fine-focus sealed tube	2115 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.012
ψ and ω scans	θmax = 30.0°, θmin = 3.5°
Absorption correction: multi-scan (HKL, SCALEPACK; Otwinowski & Minor, 1997)	h = −8→8
Tmin = 0.233, Tmax = 0.437	k = −7→8
4115 measured reflections	l = −15→15

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.018	All H-atom parameters refined
wR(F^2) = 0.047	w = 1/[σ^2(Fo^2) + (0.019P)^2 + 0.220P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.001
2194 reflections	Δρmax = 0.49 e Å^−3
144 parameters	Δρmin = −0.77 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.103 (2)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Se	0.11983 (2)	0.99149 (2)	0.786458 (13)	0.01186 (7)
Cu1	0.5000	0.0000	0.5000	0.01508 (8)
Cu2	0.5000	0.5000	0.0000	0.01372 (8)
O1	0.1324 (2)	0.1562 (2)	0.88206 (13)	0.0231 (3)
O2	0.1749 (2)	0.1093 (2)	0.63939 (12)	0.0223 (3)
O3	0.3016 (2)	0.7369 (2)	0.81883 (12)	0.0229 (3)
O4	−0.1434 (2)	0.9620 (2)	0.80059 (12)	0.0196 (2)
OW5	0.5168 (3)	0.2441 (3)	0.92351 (17)	0.0302 (3)
OW6	0.2114 (2)	0.4628 (3)	0.09532 (16)	0.0275 (3)
OW7	0.3523 (3)	0.8181 (3)	0.42929 (14)	0.0239 (3)
OW8	0.3530 (3)	0.2836 (2)	0.38201 (13)	0.0223 (3)
OW9	0.1239 (3)	0.5730 (3)	0.62223 (15)	0.0260 (3)
H51	0.411 (6)	0.222 (6)	0.911 (3)	0.049 (9)*
H52	0.630 (6)	0.161 (5)	0.895 (3)	0.042 (8)*
H61	0.116 (5)	0.570 (6)	0.097 (3)	0.040 (8)*
H62	0.181 (5)	0.344 (6)	0.117 (3)	0.045 (8)*
H71	0.274 (5)	0.749 (5)	0.482 (3)	0.038 (7)*
H72	0.278 (5)	0.886 (6)	0.370 (3)	0.048 (9)*
H81	0.178 (8)	0.351 (7)	0.368 (4)	0.090 (13)*
H82	0.415 (6)	0.306 (5)	0.325 (3)	0.046 (9)*
H91	0.180 (5)	0.584 (5)	0.677 (3)	0.044 (9)*
H92	0.159 (6)	0.434 (6)	0.624 (3)	0.055 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Se	0.01034 (9)	0.01100 (10)	0.01389 (9)	−0.00214 (6)	−0.00040 (6)	−0.00304 (6)
Cu1	0.01494 (14)	0.01619 (16)	0.01447 (14)	−0.00458 (11)	−0.00295 (10)	−0.00216 (10)
Cu2	0.01208 (14)	0.01243 (15)	0.01771 (14)	−0.00461 (10)	0.00224 (10)	−0.00541 (10)
O1	0.0189 (6)	0.0260 (7)	0.0293 (7)	−0.0044 (5)	−0.0037 (5)	−0.0166 (5)
O2	0.0247 (6)	0.0199 (6)	0.0169 (6)	−0.0045 (5)	0.0043 (5)	0.0016 (5)
O3	0.0234 (6)	0.0160 (6)	0.0213 (6)	0.0059 (5)	−0.0032 (5)	−0.0017 (5)
O4	0.0134 (5)	0.0235 (6)	0.0242 (6)	−0.0083 (5)	0.0009 (5)	−0.0066 (5)
OW5	0.0143 (6)	0.0283 (8)	0.0562 (10)	−0.0046 (6)	0.0018 (6)	−0.0295 (7)
OW6	0.0175 (6)	0.0157 (7)	0.0444 (9)	−0.0048 (6)	0.0116 (6)	−0.0037 (6)
OW7	0.0261 (7)	0.0270 (7)	0.0225 (6)	−0.0133 (6)	−0.0070 (6)	−0.0018 (5)
OW8	0.0210 (6)	0.0247 (7)	0.0175 (6)	−0.0037 (5)	−0.0018 (5)	0.0006 (5)
OW9	0.0296 (7)	0.0180 (7)	0.0293 (8)	−0.0059 (6)	−0.0011 (6)	−0.0040 (5)

Geometric parameters (Å, º)

Se—O1^i	1.6368 (13)	O1—Se^iii	1.6368 (13)
Se—O2^i	1.6375 (13)	O2—Se^iii	1.6375 (13)
Se—O3	1.6386 (14)	O3—Cu2^vii	2.4115 (16)
Se—O4	1.6479 (12)	OW5—Cu2^vii	1.9261 (14)
Cu1—OW7^ii	1.9632 (14)	OW5—H51	0.73 (4)
Cu1—OW7^iii	1.9632 (14)	OW5—H52	0.80 (3)
Cu1—OW8^iv	1.9842 (16)	OW6—H61	0.75 (3)
Cu1—OW8	1.9842 (16)	OW6—H62	0.79 (3)
Cu1—O2^iv	2.3501 (15)	OW7—Cu1^i	1.9632 (14)
Cu1—O2	2.3501 (15)	OW7—H71	0.83 (3)
Cu2—OW5^ii	1.9261 (14)	OW7—H72	0.80 (3)
Cu2—OW5^v	1.9261 (14)	OW8—H81	1.04 (4)
Cu2—OW6^vi	1.9613 (15)	OW8—H82	0.69 (3)
Cu2—OW6	1.9613 (15)	OW9—H91	0.75 (3)
Cu2—O3^ii	2.4115 (16)	OW9—H92	0.82 (4)
Cu2—O3^v	2.4115 (16)
O1^i—Se—O2^i	110.30 (7)	OW6^vi—Cu2—OW6	180.0
O1^i—Se—O3	112.00 (7)	OW5^ii—Cu2—O3^ii	86.21 (7)
O2^i—Se—O3	109.02 (7)	OW5^v—Cu2—O3^ii	93.79 (7)
O1^i—Se—O4	108.81 (7)	OW6^vi—Cu2—O3^ii	92.42 (6)
O2^i—Se—O4	108.03 (7)	OW6—Cu2—O3^ii	87.58 (6)
O3—Se—O4	108.59 (7)	OW5^ii—Cu2—O3^v	93.79 (7)
OW7^ii—Cu1—OW7^iii	180.0	OW5^v—Cu2—O3^v	86.21 (7)
OW7^ii—Cu1—OW8^iv	91.60 (6)	OW6^vi—Cu2—O3^v	87.58 (6)
OW7^iii—Cu1—OW8^iv	88.40 (6)	OW6—Cu2—O3^v	92.42 (6)
OW7^ii—Cu1—OW8	88.40 (6)	O3^ii—Cu2—O3^v	180.0
OW7^iii—Cu1—OW8	91.60 (6)	Se^iii—O2—Cu1	129.36 (8)
OW8^iv—Cu1—OW8	180.00 (7)	Se—O3—Cu2^vii	136.51 (8)
OW7^ii—Cu1—O2^iv	91.93 (6)	Cu2^vii—OW5—H51	120 (3)
OW7^iii—Cu1—O2^iv	88.07 (6)	Cu2^vii—OW5—H52	127 (2)
OW8^iv—Cu1—O2^iv	85.28 (6)	H51—OW5—H52	112 (3)
OW8—Cu1—O2^iv	94.72 (6)	Cu2—OW6—H61	116 (2)
OW7^ii—Cu1—O2	88.07 (6)	Cu2—OW6—H62	124 (2)
OW7^iii—Cu1—O2	91.93 (6)	H61—OW6—H62	118 (3)
OW8^iv—Cu1—O2	94.72 (6)	Cu1^i—OW7—H71	114 (2)
OW8—Cu1—O2	85.28 (6)	Cu1^i—OW7—H72	115 (2)
O2^iv—Cu1—O2	180.0	H71—OW7—H72	109 (3)
OW5^ii—Cu2—OW5^v	180.00 (8)	Cu1—OW8—H81	127 (2)
OW5^ii—Cu2—OW6^vi	89.53 (7)	Cu1—OW8—H82	115 (3)
OW5^v—Cu2—OW6^vi	90.47 (7)	H81—OW8—H82	109 (3)
OW5^ii—Cu2—OW6	90.47 (7)	H91—OW9—H92	104 (3)
OW5^v—Cu2—OW6	89.53 (7)
OW7^ii—Cu1—O2—Se^iii	−86.30 (10)	O1^i—Se—O3—Cu2^vii	22.53 (13)
OW7^iii—Cu1—O2—Se^iii	93.70 (10)	O2^i—Se—O3—Cu2^vii	144.88 (10)
OW8^iv—Cu1—O2—Se^iii	5.15 (10)	O4—Se—O3—Cu2^vii	−97.66 (12)
OW8—Cu1—O2—Se^iii	−174.85 (10)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
OW5—H51···O1	0.73 (4)	1.94 (4)	2.668 (2)	178 (4)
OW5—H52···O4^viii	0.80 (3)	1.91 (3)	2.703 (2)	167 (3)
OW6—H61···O1^ix	0.75 (3)	1.95 (3)	2.695 (2)	175 (3)
OW6—H62···O4^ix	0.79 (3)	1.98 (3)	2.762 (2)	169 (3)
OW7—H71···OW9	0.83 (3)	1.95 (3)	2.772 (2)	172 (3)
OW7—H72···O4^x	0.80 (3)	2.05 (3)	2.836 (2)	169 (3)
OW8—H81···OW9^ix	1.04 (4)	1.75 (4)	2.777 (2)	167 (4)
OW8—H82···O3^ii	0.69 (3)	2.16 (3)	2.814 (2)	159 (3)
OW9—H91···O3	0.75 (3)	2.28 (3)	3.003 (2)	162 (3)
OW9—H92···O2	0.82 (4)	1.97 (4)	2.778 (2)	168 (3)

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