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The Cu atom in the title compound, [Cu(NCS)
2(H
2O)
2], exists in a
trans-N
2O
2Cu square-planar geometry and the molecule lies on a crystallographic mirror plane. A weak intermolecular Cu
S interaction of 3.0185 (2) Å is also observed.
Supporting information
CCDC reference: 277807
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (N-C) = 0.004 Å
- R factor = 0.032
- wR factor = 0.086
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level B
CELLV02_ALERT_1_B The supplied cell volume s.u. differs from that
calculated from the cell parameter s.u.'s by > 4
Calculated cell volume su = 15.89
Cell volume su given = 9.00
PLAT420_ALERT_2_B D-H Without Acceptor O2 - H2 ... ?
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 - C2 .. 6.96 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 9.10 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O2 .. 9.39 su
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2 .. S2 .. 2.90 Ang.
0 ALERT level A = In general: serious problem
2 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Diaquadithiocyanatocopper(II)
top
Crystal data top
[Cu(NCS)2(H2O)2] | F(000) = 428 |
Mr = 215.73 | Dx = 1.924 Mg m−3 |
Orthorhombic, Pnma | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2n | Cell parameters from 2400 reflections |
a = 13.962 (1) Å | θ = 2.7–28.0° |
b = 6.009 (1) Å | µ = 3.42 mm−1 |
c = 8.877 (1) Å | T = 295 K |
V = 744.78 (9) Å3 | Column, blue |
Z = 4 | 0.24 × 0.13 × 0.12 mm |
Data collection top
Bruker APEX area-detector diffractometer | 928 independent reflections |
Radiation source: medium-focus sealed tube | 876 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
φ and ω scans | θmax = 27.5°, θmin = 2.7° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −16→17 |
Tmin = 0.564, Tmax = 0.684 | k = −7→7 |
4463 measured reflections | l = −10→11 |
Refinement top
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)] = 0.032 | H-atom parameters constrained |
wR(F2) = 0.086 | w = 1/[σ2(Fo2) + (0.0636P)2 + 0.2079P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.001 |
928 reflections | Δρmax = 0.41 e Å−3 |
64 parameters | Δρmin = −0.99 e Å−3 |
4 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.007 (1) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cu1 | 0.17705 (3) | 0.2500 | 0.61014 (4) | 0.0267 (2) | |
S1 | 0.33622 (7) | 0.2500 | 1.0851 (1) | 0.0337 (2) | |
S2 | 0.04319 (7) | 0.2500 | 0.1185 (1) | 0.0401 (3) | |
O1 | 0.0446 (2) | 0.2500 | 0.6991 (3) | 0.0478 (7) | |
O2 | 0.3084 (2) | 0.2500 | 0.5180 (4) | 0.0496 (7) | |
N1 | 0.2348 (2) | 0.2500 | 0.8137 (3) | 0.0363 (6) | |
N2 | 0.1212 (2) | 0.2500 | 0.4063 (3) | 0.0354 (7) | |
C1 | 0.2769 (2) | 0.2500 | 0.9260 (3) | 0.0262 (6) | |
C2 | 0.0897 (2) | 0.2500 | 0.2867 (3) | 0.0257 (6) | |
H1 | 0.039 (3) | 0.1341 (8) | 0.756 (2) | 0.08 (1)* | |
H2 | 0.342 (1) | 0.1341 (8) | 0.537 (4) | 0.06 (1)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0241 (3) | 0.0369 (3) | 0.0190 (2) | 0.000 | −0.0012 (1) | 0.000 |
S1 | 0.0428 (5) | 0.0321 (4) | 0.0262 (4) | 0.000 | −0.0112 (3) | 0.000 |
S2 | 0.0387 (5) | 0.0580 (6) | 0.0238 (4) | 0.000 | −0.0084 (3) | 0.000 |
O1 | 0.046 (1) | 0.051 (2) | 0.047 (2) | 0.000 | 0.009 (1) | 0.000 |
O2 | 0.041 (1) | 0.051 (2) | 0.058 (2) | 0.000 | 0.005 (1) | 0.000 |
N1 | 0.039 (2) | 0.043 (2) | 0.028 (1) | 0.000 | −0.006 (1) | 0.000 |
N2 | 0.039 (2) | 0.041 (2) | 0.026 (1) | 0.000 | −0.005 (1) | 0.000 |
C1 | 0.031 (2) | 0.024 (1) | 0.024 (1) | 0.000 | −0.001 (1) | 0.000 |
C2 | 0.026 (1) | 0.024 (1) | 0.028 (1) | 0.000 | 0.000 (1) | 0.000 |
Geometric parameters (Å, º) top
Cu1—N1 | 1.979 (3) | S2—C2 | 1.628 (3) |
Cu1—N2 | 1.970 (3) | N1—C1 | 1.157 (4) |
Cu1—O1 | 2.011 (3) | N2—C2 | 1.150 (4) |
Cu1—O2 | 2.008 (3) | O1—H1 | 0.86 (1) |
S1—C1 | 1.637 (3) | O2—H2 | 0.86 (1) |
| | | |
N1—Cu1—N2 | 179.3 (1) | C1—N1—Cu1 | 173.5 (3) |
N1—Cu1—O1 | 90.9 (1) | C2—N2—Cu1 | 179.2 (3) |
N1—Cu1—O2 | 90.0 (1) | N1—C1—S1 | 179.9 (3) |
N2—Cu1—O1 | 89.8 (1) | N2—C2—S2 | 179.0 (3) |
N2—Cu1—O2 | 89.3 (1) | Cu1—O1—H1 | 108 (2) |
O1—Cu1—O2 | 179.1 (1) | Cu1—O2—H2 | 115 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···S2i | 0.86 (1) | 2.81 (2) | 3.627 (2) | 159 (3) |
O2—H2···S2ii | 0.86 (1) | 2.90 (1) | 3.757 (2) | 177 (3) |
Symmetry codes: (i) −x, −y, −z+1; (ii) −x+1/2, −y, z+1/2. |
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