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The Cu atom in the title compound, [Cu(NCS)2(H2O)2], exists in a trans-N2O2Cu 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805019215/ww6382sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805019215/ww6382Isup2.hkl
Contains datablock I

CCDC reference: 277807

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](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

Computing details top

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 = 215.73Dx = 1.924 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 2400 reflections
a = 13.962 (1) Åθ = 2.7–28.0°
b = 6.009 (1) ŵ = 3.42 mm1
c = 8.877 (1) ÅT = 295 K
V = 744.78 (9) Å3Column, blue
Z = 40.24 × 0.13 × 0.12 mm
Data collection top
Bruker APEX area-detector
diffractometer
928 independent reflections
Radiation source: medium-focus sealed tube876 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 27.5°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1617
Tmin = 0.564, Tmax = 0.684k = 77
4463 measured reflectionsl = 1011
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-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 reflectionsΔρmax = 0.41 e Å3
64 parametersΔρmin = 0.99 e Å3
4 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.007 (1)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.17705 (3)0.25000.61014 (4)0.0267 (2)
S10.33622 (7)0.25001.0851 (1)0.0337 (2)
S20.04319 (7)0.25000.1185 (1)0.0401 (3)
O10.0446 (2)0.25000.6991 (3)0.0478 (7)
O20.3084 (2)0.25000.5180 (4)0.0496 (7)
N10.2348 (2)0.25000.8137 (3)0.0363 (6)
N20.1212 (2)0.25000.4063 (3)0.0354 (7)
C10.2769 (2)0.25000.9260 (3)0.0262 (6)
C20.0897 (2)0.25000.2867 (3)0.0257 (6)
H10.039 (3)0.1341 (8)0.756 (2)0.08 (1)*
H20.342 (1)0.1341 (8)0.537 (4)0.06 (1)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0241 (3)0.0369 (3)0.0190 (2)0.0000.0012 (1)0.000
S10.0428 (5)0.0321 (4)0.0262 (4)0.0000.0112 (3)0.000
S20.0387 (5)0.0580 (6)0.0238 (4)0.0000.0084 (3)0.000
O10.046 (1)0.051 (2)0.047 (2)0.0000.009 (1)0.000
O20.041 (1)0.051 (2)0.058 (2)0.0000.005 (1)0.000
N10.039 (2)0.043 (2)0.028 (1)0.0000.006 (1)0.000
N20.039 (2)0.041 (2)0.026 (1)0.0000.005 (1)0.000
C10.031 (2)0.024 (1)0.024 (1)0.0000.001 (1)0.000
C20.026 (1)0.024 (1)0.028 (1)0.0000.000 (1)0.000
Geometric parameters (Å, º) top
Cu1—N11.979 (3)S2—C21.628 (3)
Cu1—N21.970 (3)N1—C11.157 (4)
Cu1—O12.011 (3)N2—C21.150 (4)
Cu1—O22.008 (3)O1—H10.86 (1)
S1—C11.637 (3)O2—H20.86 (1)
N1—Cu1—N2179.3 (1)C1—N1—Cu1173.5 (3)
N1—Cu1—O190.9 (1)C2—N2—Cu1179.2 (3)
N1—Cu1—O290.0 (1)N1—C1—S1179.9 (3)
N2—Cu1—O189.8 (1)N2—C2—S2179.0 (3)
N2—Cu1—O289.3 (1)Cu1—O1—H1108 (2)
O1—Cu1—O2179.1 (1)Cu1—O2—H2115 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···S2i0.86 (1)2.81 (2)3.627 (2)159 (3)
O2—H2···S2ii0.86 (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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