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In the title compound, [Cu(amt)2Cl2]·2H2O, where amt is 4-amino-1,2,4-triazole-5-thione (C3H6N4S), the CuII atom is surrounded by two N atoms, two S atoms from two amt ligands, and two Cl ions, forming a distorted CuCl2N2S2 octahedron. The copper complex, with the CuII cation located on a center of inversion, and solvent water mol­ecules are connected together by five kinds of intermolecular hydrogen bonds, leading to the formation of a three-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804030818/is6019sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804030818/is6019Isup2.hkl
Contains datablock I

CCDC reference: 259087

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.025
  • wR factor = 0.067
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu1 - Cl1 .. 55.27 su
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - S1 .. 5.98 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N4 .. 5.27 su PLAT432_ALERT_2_C Short Inter X...Y Contact O1 .. C1 .. 2.99 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXL97 (Bruker, 2002).

Bis[chloro(4-amino-1,2,4-triazole-5-thione)]copper(II) dihydrate top
Crystal data top
[Cu(C3H6N4S)2Cl2]·2H2OF(000) = 438
Mr = 430.83Dx = 1.802 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2ybcCell parameters from 2880 reflections
a = 9.4614 (8) Åθ = 2.5–25.2°
b = 10.0012 (9) ŵ = 1.99 mm1
c = 8.4042 (7) ÅT = 298 K
β = 93.028 (2)°Block, blue
V = 794.14 (12) Å30.37 × 0.29 × 0.26 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
1427 independent reflections
Radiation source: fine-focus sealed tube1351 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scanθmax = 25.2°, θmin = 2.2°
Absorption correction: multi-scan
SADABS; Sheldrick, 1996
h = 711
Tmin = 0.506, Tmax = 0.606k = 1111
4082 measured reflectionsl = 109
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.025Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.067H-atom parameters constrained
S = 1.12 w = 1/[σ2(Fo2) + (0.0378P)2 + 0.2591P]
where P = (Fo2 + 2Fc2)/3
1427 reflections(Δ/σ)max = 0.001
104 parametersΔρmax = 0.26 e Å3
3 restraintsΔρmin = 0.42 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.50001.00001.00000.03303 (14)
Cl10.56304 (5)1.28375 (5)1.01328 (6)0.03905 (16)
S10.71714 (5)0.94176 (5)1.12228 (5)0.03262 (15)
O11.14141 (16)0.70311 (15)0.6149 (2)0.0433 (4)
N10.92340 (17)0.87942 (16)0.9177 (2)0.0303 (4)
H10.98720.85910.99030.036*
N20.94489 (17)0.87756 (17)0.7574 (2)0.0325 (4)
N30.72810 (15)0.93439 (15)0.80116 (17)0.0240 (3)
N40.58610 (16)0.97748 (15)0.78258 (19)0.0252 (3)
H4A0.53530.91720.72420.030*
H4B0.58231.05590.73010.030*
C10.79262 (19)0.91633 (17)0.9476 (2)0.0261 (4)
C20.8249 (2)0.91255 (18)0.6879 (2)0.0277 (4)
C30.7948 (2)0.9289 (2)0.5145 (2)0.0358 (5)
H3A0.87860.90930.45920.054*
H3B0.76571.01920.49230.054*
H3C0.72060.86870.47930.054*
H1A1.107 (2)0.763 (2)0.665 (3)0.043*
H1B1.2195 (19)0.722 (2)0.579 (3)0.043*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0221 (2)0.0546 (3)0.0226 (2)0.00657 (14)0.00335 (14)0.00256 (14)
Cl10.0359 (3)0.0350 (3)0.0463 (3)0.0026 (2)0.0029 (2)0.0026 (2)
S10.0267 (3)0.0480 (3)0.0231 (3)0.0045 (2)0.00040 (19)0.0004 (2)
O10.0305 (8)0.0426 (9)0.0572 (10)0.0013 (7)0.0056 (7)0.0181 (7)
N10.0243 (8)0.0347 (8)0.0319 (9)0.0022 (6)0.0002 (6)0.0022 (7)
N20.0278 (8)0.0366 (9)0.0336 (9)0.0014 (7)0.0058 (7)0.0051 (7)
N30.0213 (8)0.0275 (8)0.0232 (8)0.0004 (6)0.0014 (6)0.0011 (6)
N40.0220 (8)0.0286 (7)0.0250 (8)0.0016 (6)0.0004 (6)0.0009 (6)
C10.0244 (9)0.0241 (8)0.0296 (10)0.0009 (7)0.0010 (7)0.0010 (7)
C20.0281 (10)0.0257 (9)0.0297 (9)0.0004 (7)0.0066 (8)0.0038 (8)
C30.0394 (11)0.0399 (11)0.0289 (10)0.0045 (9)0.0081 (9)0.0003 (9)
Geometric parameters (Å, º) top
Cu1—N42.0519 (16)N2—C21.297 (3)
Cu1—N4i2.0519 (16)N3—C11.356 (2)
Cu1—S12.3223 (5)N3—C21.372 (2)
Cu1—S1i2.3223 (5)N3—N41.412 (2)
Cu1—Cl12.9008 (5)N4—H4A0.9000
S1—C11.6858 (19)N4—H4B0.9000
O1—H1A0.807 (15)C2—C31.480 (3)
O1—H1B0.834 (15)C3—H3A0.9600
N1—C11.328 (2)C3—H3B0.9600
N1—N21.373 (2)C3—H3C0.9600
N1—H10.8600
N4—Cu1—N4i180.0N3—N4—Cu1110.81 (11)
N4—Cu1—S189.03 (4)N3—N4—H4A109.5
N4i—Cu1—S190.97 (4)Cu1—N4—H4A109.5
N4—Cu1—S1i90.97 (4)N3—N4—H4B109.5
N4i—Cu1—S1i89.03 (4)Cu1—N4—H4B109.5
S1—Cu1—S1i180.0H4A—N4—H4B108.1
N4—Cu1—Cl192.93 (4)N1—C1—N3104.17 (16)
N4i—Cu1—Cl187.07 (4)N1—C1—S1130.43 (15)
S1—Cu1—Cl193.040 (17)N3—C1—S1125.38 (14)
S1i—Cu1—Cl186.960 (17)N2—C2—N3109.35 (16)
C1—S1—Cu193.32 (7)N2—C2—C3126.24 (18)
H1A—O1—H1B114.1 (19)N3—C2—C3124.41 (17)
C1—N1—N2112.15 (16)C2—C3—H3A109.5
C1—N1—H1123.9C2—C3—H3B109.5
N2—N1—H1123.9H3A—C3—H3B109.5
C2—N2—N1105.44 (15)C2—C3—H3C109.5
C1—N3—C2108.84 (15)H3A—C3—H3C109.5
C1—N3—N4121.40 (15)H3B—C3—H3C109.5
C2—N3—N4129.63 (15)
Symmetry code: (i) x+1, y+2, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O1ii0.861.862.706 (2)169
N4—H4A···Cl1iii0.902.543.3996 (17)161
N4—H4B···Cl1iv0.902.433.2893 (16)161
O1—H1A···N20.81 (2)2.10 (2)2.858 (2)157 (2)
O1—H1B···Cl1v0.83 (2)2.32 (2)3.1543 (17)177 (2)
Symmetry codes: (ii) x, y+3/2, z+1/2; (iii) x+1, y1/2, z+3/2; (iv) x, y+5/2, z1/2; (v) x+2, y1/2, z+3/2.
 

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