Buy article online - an online subscription or single-article purchase is required to access this article.
The title complex, [CuCl2(C6H6N4S2)], has a flattened tetrahedral coordination. The CuII atom is located on a twofold rotation axis and is coordinated by two N atoms from a chelating 2,2′-diamino-4,4′-bi-1,3-thiazole ligand and by two Cl atoms. Intramolecular hydrogen bonding exists between the amino groups of the 2,2′-diamino-4,4′-bi-1,3-thiazole ligand and the Cl atoms. The intermolecular separation of 3.425 (1) Å between parallel bithiazole rings suggests there is a π–π interaction between them.
Supporting information
CCDC reference: 163879
Data collection: please provide details; cell refinement: please provide details; data reduction: please provide details; program(s) used to solve structure: SHELXS93 (Sheldrick, 1993); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: XP (Sheldrick, 1994); software used to prepare material for publication: please provide details.
Dichloro(2,2'-diamino-4,4'-bi-1,3-thiazole-N
3,
N3')copper(II)
top
Crystal data top
C6H6Cl2CuN4S2 | F(000) = 660 |
Mr = 332.71 | Dx = 2.047 Mg m−3 |
Orthorhombic, Pbcn | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2n 2ab | Cell parameters from 25 reflections |
a = 9.494 (2) Å | θ = 8–16° |
b = 15.936 (3) Å | µ = 2.87 mm−1 |
c = 7.1370 (14) Å | T = 293 K |
V = 1079.8 (4) Å3 | Hexagonal prism, dark green |
Z = 4 | 0.35 × 0.35 × 0.32 mm |
Data collection top
Rigaku AFC-7S diffractometer | 857 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.000 |
Graphite monochromator | θmax = 25.0°, θmin = 4.3° |
ω/2θ scans | h = 0→11 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→18 |
Tmin = 0.361, Tmax = 0.399 | l = 0→8 |
941 measured reflections | 3 standard reflections every 100 reflections |
941 independent reflections | intensity decay: 0.5% |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.061 | Only H-atom coordinates refined |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0292P)2 + 1.149P] where P = (Fo2 + 2Fc2)/3 |
940 reflections | (Δ/σ)max = 0.001 |
78 parameters | Δρmax = 0.39 e Å−3 |
0 restraints | Δρmin = −0.37 e Å−3 |
Special details top
Experimental. Data collection were performed with a scan width of Δω = (1.0 + 0.30 tan θ)°
and a scan rate of less than 16° min-1 in ω. |
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 on F2 for ALL reflections except for 1 with very negative
F2 or flagged by the user for potential systematic errors. Weighted
R-factors wR and all goodnesses of fit S are based on
F2, conventional R-factors R are based on F,
with F set to zero for negative F2. The observed criterion of
F2 > σ(F2) is used only for
calculating_refine_ls_R_factor_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 | x | y | z | Uiso*/Ueq | |
Cu | 0 | 0.33950 (3) | 1/4 | 0.0274 (2) | |
Cl1 | 0.09711 (8) | 0.24619 (4) | 0.05419 (13) | 0.0496 (2) | |
S1 | 0.32564 (7) | 0.54107 (4) | 0.12590 (10) | 0.0321 (2) | |
N1 | 0.1310 (2) | 0.43387 (13) | 0.1953 (3) | 0.0238 (4) | |
N2 | 0.3483 (3) | 0.3731 (2) | 0.1155 (4) | 0.0421 (6) | |
C1 | 0.0741 (2) | 0.51341 (15) | 0.2207 (3) | 0.0228 (5) | |
C2 | 0.1611 (3) | 0.5783 (2) | 0.1885 (4) | 0.0302 (6) | |
C3 | 0.2647 (3) | 0.4386 (2) | 0.1444 (3) | 0.0268 (5) | |
H2 | 0.145 (4) | 0.629 (3) | 0.208 (6) | 0.060* | |
H2B | 0.430 (4) | 0.383 (2) | 0.076 (6) | 0.060* | |
H2A | 0.310 (4) | 0.329 (3) | 0.115 (6) | 0.060* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu | 0.0228 (2) | 0.0191 (2) | 0.0402 (3) | 0 | 0.0001 (2) | 0 |
Cl1 | 0.0422 (4) | 0.0314 (4) | 0.0752 (6) | 0.0017 (3) | 0.0044 (4) | −0.0208 (4) |
S1 | 0.0239 (3) | 0.0349 (4) | 0.0373 (4) | −0.0078 (3) | 0.0048 (3) | 0.0010 (3) |
N1 | 0.0182 (9) | 0.0246 (10) | 0.0285 (10) | 0.0008 (8) | 0.0014 (8) | 0.0014 (9) |
N2 | 0.0235 (11) | 0.0352 (13) | 0.068 (2) | 0.0059 (10) | 0.0104 (12) | 0.0050 (13) |
C1 | 0.0214 (12) | 0.0235 (12) | 0.0234 (12) | 0.0000 (10) | 0.0007 (10) | −0.0007 (9) |
C2 | 0.0277 (13) | 0.0263 (13) | 0.0366 (14) | −0.0038 (11) | 0.0049 (12) | −0.0014 (11) |
C3 | 0.0220 (12) | 0.0300 (12) | 0.0284 (12) | −0.0005 (10) | 0.0001 (10) | 0.0018 (10) |
Geometric parameters (Å, º) top
Cu—N1 | 1.990 (2) | N2—C3 | 1.327 (4) |
Cu—Cl1 | 2.2392 (8) | N2—H2B | 0.84 (4) |
S1—C2 | 1.730 (3) | N2—H2A | 0.78 (4) |
S1—C3 | 1.737 (3) | C1—C2 | 1.344 (4) |
N1—C3 | 1.322 (3) | C1—C1i | 1.467 (5) |
N1—C1 | 1.390 (3) | C2—H2 | 0.84 (4) |
| | | |
N1—Cu—N1i | 81.85 (12) | H2B—N2—H2A | 126 (4) |
N1—Cu—Cl1 | 97.01 (6) | C2—C1—N1 | 116.1 (2) |
N1i—Cu—Cl1 | 151.81 (6) | C2—C1—C1i | 129.7 (2) |
Cl1—Cu—Cl1i | 96.78 (5) | N1—C1—C1i | 114.22 (12) |
C2—S1—C3 | 90.12 (12) | C1—C2—S1 | 109.6 (2) |
C3—N1—C1 | 110.9 (2) | C1—C2—H2 | 127 (3) |
C3—N1—Cu | 134.2 (2) | S1—C2—H2 | 123 (3) |
C1—N1—Cu | 114.84 (15) | N1—C3—N2 | 124.8 (3) |
C3—N2—H2B | 118 (3) | N1—C3—S1 | 113.2 (2) |
C3—N2—H2A | 115 (3) | N2—C3—S1 | 121.9 (2) |
Symmetry code: (i) −x, y, −z+1/2. |
Subscribe to Acta Crystallographica Section C: Structural Chemistry
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.