Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805042364/hg6825sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805042364/hg6825Isup2.hkl |
CCDC reference: 296576
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.005 Å
- R factor = 0.039
- wR factor = 0.089
- Data-to-parameter ratio = 13.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion
A solution of CuCl2·2H2O (0.08 g, 0.5 mmol) in water (10 ml) was mixed with a dimethylformamide solution (10 ml) of di-2-pyridylamine (0.08, 0.5 mmol) and 3,3'-dithiodipropionic acid (0.10 g, 0.5 mmol). The reaction mixture was filtered, stirred for a few minutes, and then left to stand at room temperature for a month to afford blue prism shaped crystals (m.p. 480–481 K). Analysis calculated for C16H17CuN3O4S2: C 43.39, H 3.84, N 9.48%; found: C 43.35, H 3.88, N 9.51%. IR (KBr disk, cm−1): 3421 (s), 2975 (m), 2359 (s), 1726 (s), 1655 (m), 1482 (s), 1381 (m), 1160 (m), 960 (m), 767 (s), 592 (m).
All H atoms were positioned geometrically and allowed to ride on their parent atoms. with N—H = 0.86 Å, Csp2—H = 0.93 Å and Csp3—H = 0.97 Å, and with Uiso(H) = 1.2Ueq(parent atom).
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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Fig. 1. The coordination environments of (I), showing the atom numbering scheme and displacement ellipsoids drawns at the 50% probability level. | |
Fig. 2. The one-dimensional helical chain of (I). |
[Cu(C6H8O4S2)(C10H9N3)] | F(000) = 1816 |
Mr = 442.99 | Dx = 1.665 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 7574 reflections |
a = 24.1289 (18) Å | θ = 1.9–25.1° |
b = 8.8057 (7) Å | µ = 1.50 mm−1 |
c = 19.9518 (15) Å | T = 298 K |
β = 123.509 (1)° | Prism, blue |
V = 3534.6 (5) Å3 | 0.27 × 0.25 × 0.22 mm |
Z = 8 |
Bruker APEX area-detector diffractometer | 3152 independent reflections |
Radiation source: fine-focus sealed tube | 2880 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.025 |
ω scans | θmax = 25.1°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −21→28 |
Tmin = 0.671, Tmax = 0.720 | k = −10→9 |
9071 measured reflections | l = −23→19 |
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0331P)2 + 7.1784P] where P = (Fo2 + 2Fc2)/3 |
3152 reflections | (Δ/σ)max < 0.001 |
235 parameters | Δρmax = 0.39 e Å−3 |
0 restraints | Δρmin = −0.22 e Å−3 |
[Cu(C6H8O4S2)(C10H9N3)] | V = 3534.6 (5) Å3 |
Mr = 442.99 | Z = 8 |
Monoclinic, C2/c | Mo Kα radiation |
a = 24.1289 (18) Å | µ = 1.50 mm−1 |
b = 8.8057 (7) Å | T = 298 K |
c = 19.9518 (15) Å | 0.27 × 0.25 × 0.22 mm |
β = 123.509 (1)° |
Bruker APEX area-detector diffractometer | 3152 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | 2880 reflections with I > 2σ(I) |
Tmin = 0.671, Tmax = 0.720 | Rint = 0.025 |
9071 measured reflections |
R[F2 > 2σ(F2)] = 0.039 | 0 restraints |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.08 | Δρmax = 0.39 e Å−3 |
3152 reflections | Δρmin = −0.22 e Å−3 |
235 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Cu1 | 0.145589 (17) | 0.14891 (4) | 0.08554 (2) | 0.03241 (13) | |
C1 | 0.06862 (16) | 0.3176 (3) | −0.0627 (2) | 0.0414 (8) | |
H1 | 0.1008 | 0.3898 | −0.0312 | 0.050* | |
C2 | 0.01889 (17) | 0.3574 (4) | −0.1379 (2) | 0.0485 (9) | |
H2 | 0.0166 | 0.4551 | −0.1569 | 0.058* | |
C3 | −0.02865 (17) | 0.2497 (4) | −0.1861 (2) | 0.0479 (8) | |
H3 | −0.0634 | 0.2740 | −0.2381 | 0.058* | |
C4 | −0.02386 (15) | 0.1078 (4) | −0.15625 (18) | 0.0390 (7) | |
H4 | −0.0548 | 0.0337 | −0.1882 | 0.047* | |
C5 | 0.02800 (13) | 0.0740 (3) | −0.07719 (16) | 0.0284 (6) | |
C6 | 0.07412 (13) | −0.1418 (3) | 0.02138 (17) | 0.0280 (6) | |
C7 | 0.06593 (15) | −0.2983 (3) | 0.02495 (19) | 0.0372 (7) | |
H7 | 0.0307 | −0.3487 | −0.0190 | 0.045* | |
C8 | 0.10994 (16) | −0.3765 (4) | 0.0933 (2) | 0.0455 (8) | |
H8 | 0.1052 | −0.4806 | 0.0964 | 0.055* | |
C9 | 0.16198 (16) | −0.2984 (4) | 0.1582 (2) | 0.0461 (8) | |
H9 | 0.1930 | −0.3492 | 0.2052 | 0.055* | |
C10 | 0.16656 (15) | −0.1464 (4) | 0.15138 (19) | 0.0384 (7) | |
H10 | 0.2012 | −0.0945 | 0.1952 | 0.046* | |
C11 | 0.25064 (16) | 0.2701 (4) | 0.10620 (18) | 0.0394 (7) | |
C12 | 0.30094 (16) | 0.3782 (4) | 0.1098 (2) | 0.0532 (10) | |
H12A | 0.3328 | 0.4053 | 0.1656 | 0.064* | |
H12B | 0.3249 | 0.3256 | 0.0906 | 0.064* | |
C13 | 0.13691 (15) | 0.2548 (3) | 0.20592 (17) | 0.0336 (7) | |
C14 | 0.16198 (17) | 0.3350 (4) | 0.28416 (19) | 0.0411 (8) | |
H4A | 0.1999 | 0.2795 | 0.3269 | 0.049* | |
H4B | 0.1774 | 0.4353 | 0.2816 | 0.049* | |
C15 | 0.11147 (19) | 0.3519 (4) | 0.3054 (2) | 0.0503 (9) | |
H5A | 0.0713 | 0.3955 | 0.2599 | 0.060* | |
H5B | 0.1285 | 0.4227 | 0.3499 | 0.060* | |
C16 | 0.22774 (15) | 0.0205 (4) | 0.4377 (2) | 0.0421 (8) | |
H16A | 0.2452 | 0.0813 | 0.4129 | 0.050* | |
H16B | 0.2647 | −0.0063 | 0.4913 | 0.050* | |
N1 | 0.07421 (12) | 0.1779 (3) | −0.03041 (14) | 0.0301 (5) | |
N2 | 0.12345 (11) | −0.0657 (3) | 0.08427 (13) | 0.0291 (5) | |
N3 | 0.02888 (11) | −0.0686 (3) | −0.04925 (14) | 0.0296 (5) | |
H3N | −0.0053 | −0.1227 | −0.0821 | 0.036* | |
O1 | 0.19526 (11) | 0.3262 (2) | 0.08800 (15) | 0.0484 (6) | |
O2 | 0.26315 (14) | 0.1346 (3) | 0.11942 (17) | 0.0606 (7) | |
O3 | 0.17921 (11) | 0.1822 (3) | 0.19982 (13) | 0.0478 (6) | |
O4 | 0.07768 (11) | 0.2681 (3) | 0.14936 (13) | 0.0462 (6) | |
S1 | 0.09035 (4) | 0.17566 (10) | 0.33305 (5) | 0.0442 (2) | |
S2 | 0.16961 (4) | 0.13573 (10) | 0.44658 (5) | 0.0447 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0298 (2) | 0.0298 (2) | 0.0313 (2) | −0.00428 (14) | 0.01288 (17) | −0.00254 (15) |
C1 | 0.0442 (19) | 0.0315 (17) | 0.048 (2) | −0.0031 (13) | 0.0247 (17) | 0.0046 (14) |
C2 | 0.051 (2) | 0.0408 (19) | 0.047 (2) | 0.0004 (16) | 0.0237 (18) | 0.0161 (16) |
C3 | 0.0453 (19) | 0.056 (2) | 0.0334 (18) | 0.0041 (16) | 0.0157 (16) | 0.0137 (15) |
C4 | 0.0373 (17) | 0.0457 (19) | 0.0285 (16) | −0.0047 (14) | 0.0148 (14) | −0.0018 (14) |
C5 | 0.0289 (14) | 0.0336 (16) | 0.0278 (15) | −0.0010 (12) | 0.0188 (13) | −0.0036 (12) |
C6 | 0.0244 (14) | 0.0324 (15) | 0.0297 (15) | 0.0006 (11) | 0.0165 (13) | 0.0003 (12) |
C7 | 0.0343 (16) | 0.0313 (16) | 0.0419 (18) | −0.0044 (13) | 0.0185 (15) | −0.0034 (13) |
C8 | 0.0459 (19) | 0.0304 (17) | 0.056 (2) | 0.0022 (14) | 0.0253 (18) | 0.0084 (15) |
C9 | 0.0387 (18) | 0.0444 (19) | 0.044 (2) | 0.0054 (15) | 0.0155 (16) | 0.0152 (15) |
C10 | 0.0288 (16) | 0.0460 (19) | 0.0338 (17) | −0.0036 (13) | 0.0131 (14) | 0.0036 (14) |
C11 | 0.0382 (18) | 0.0385 (19) | 0.0341 (17) | −0.0036 (14) | 0.0153 (14) | 0.0022 (14) |
C12 | 0.0337 (18) | 0.048 (2) | 0.064 (2) | 0.0017 (15) | 0.0178 (17) | 0.0156 (18) |
C13 | 0.0388 (17) | 0.0267 (15) | 0.0303 (16) | −0.0082 (13) | 0.0160 (15) | 0.0018 (12) |
C14 | 0.0497 (19) | 0.0369 (18) | 0.0357 (17) | −0.0102 (14) | 0.0230 (16) | −0.0044 (13) |
C15 | 0.064 (2) | 0.0391 (19) | 0.053 (2) | 0.0104 (16) | 0.035 (2) | 0.0028 (16) |
C16 | 0.0346 (16) | 0.0365 (17) | 0.050 (2) | 0.0047 (13) | 0.0204 (15) | −0.0028 (15) |
N1 | 0.0299 (13) | 0.0317 (13) | 0.0280 (13) | 0.0002 (10) | 0.0155 (11) | 0.0013 (10) |
N2 | 0.0259 (12) | 0.0322 (13) | 0.0274 (13) | −0.0012 (10) | 0.0136 (11) | 0.0018 (10) |
N3 | 0.0262 (12) | 0.0288 (13) | 0.0279 (12) | −0.0050 (10) | 0.0112 (10) | −0.0017 (10) |
O1 | 0.0327 (12) | 0.0325 (12) | 0.0658 (16) | −0.0049 (9) | 0.0182 (12) | 0.0049 (11) |
O2 | 0.0721 (17) | 0.0341 (14) | 0.084 (2) | 0.0089 (12) | 0.0483 (16) | 0.0143 (12) |
O3 | 0.0389 (13) | 0.0607 (15) | 0.0333 (12) | −0.0024 (11) | 0.0133 (11) | −0.0133 (11) |
O4 | 0.0368 (12) | 0.0461 (13) | 0.0376 (13) | −0.0039 (10) | 0.0091 (11) | −0.0018 (10) |
S1 | 0.0332 (4) | 0.0547 (5) | 0.0464 (5) | 0.0024 (4) | 0.0230 (4) | 0.0028 (4) |
S2 | 0.0448 (5) | 0.0519 (5) | 0.0408 (5) | 0.0100 (4) | 0.0257 (4) | −0.0004 (4) |
Cu1—O1 | 1.953 (2) | C10—N2 | 1.357 (4) |
Cu1—N2 | 1.960 (2) | C10—H10 | 0.9300 |
Cu1—O3 | 1.975 (2) | C11—O2 | 1.223 (4) |
Cu1—N1 | 1.996 (2) | C11—O1 | 1.275 (4) |
C1—C2 | 1.352 (5) | C11—C12 | 1.512 (5) |
C1—N1 | 1.360 (4) | C12—C16i | 1.491 (4) |
C1—H1 | 0.9300 | C12—H12A | 0.9700 |
C2—C3 | 1.387 (5) | C12—H12B | 0.9700 |
C2—H2 | 0.9300 | C13—O4 | 1.245 (4) |
C3—C4 | 1.361 (5) | C13—O3 | 1.266 (4) |
C3—H3 | 0.9300 | C13—C14 | 1.503 (4) |
C4—C5 | 1.401 (4) | C14—C15 | 1.503 (5) |
C4—H4 | 0.9300 | C14—H4A | 0.9700 |
C5—N1 | 1.342 (4) | C14—H4B | 0.9700 |
C5—N3 | 1.369 (4) | C15—S1 | 1.812 (3) |
C6—N2 | 1.338 (4) | C15—H5A | 0.9700 |
C6—N3 | 1.376 (3) | C15—H5B | 0.9700 |
C6—C7 | 1.400 (4) | C16—C12ii | 1.491 (4) |
C7—C8 | 1.365 (4) | C16—S2 | 1.817 (3) |
C7—H7 | 0.9300 | C16—H16A | 0.9700 |
C8—C9 | 1.390 (5) | C16—H16B | 0.9700 |
C8—H8 | 0.9300 | N3—H3N | 0.8600 |
C9—C10 | 1.356 (4) | S1—S2 | 2.0320 (12) |
C9—H9 | 0.9300 | ||
O1—Cu1—N2 | 158.50 (10) | C16i—C12—H12A | 108.6 |
O1—Cu1—O3 | 89.83 (10) | C11—C12—H12A | 108.6 |
N2—Cu1—O3 | 95.37 (10) | C16i—C12—H12B | 108.6 |
O1—Cu1—N1 | 92.96 (10) | C11—C12—H12B | 108.6 |
N2—Cu1—N1 | 93.08 (9) | H12A—C12—H12B | 107.5 |
O3—Cu1—N1 | 149.40 (10) | O4—C13—O3 | 122.9 (3) |
C2—C1—N1 | 123.7 (3) | O4—C13—C14 | 120.0 (3) |
C2—C1—H1 | 118.1 | O3—C13—C14 | 117.0 (3) |
N1—C1—H1 | 118.1 | C15—C14—C13 | 114.6 (3) |
C1—C2—C3 | 118.7 (3) | C15—C14—H4A | 108.6 |
C1—C2—H2 | 120.7 | C13—C14—H4A | 108.6 |
C3—C2—H2 | 120.7 | C15—C14—H4B | 108.6 |
C4—C3—C2 | 119.1 (3) | C13—C14—H4B | 108.6 |
C4—C3—H3 | 120.4 | H4A—C14—H4B | 107.6 |
C2—C3—H3 | 120.4 | C14—C15—S1 | 114.2 (2) |
C3—C4—C5 | 119.7 (3) | C14—C15—H5A | 108.7 |
C3—C4—H4 | 120.2 | S1—C15—H5A | 108.7 |
C5—C4—H4 | 120.2 | C14—C15—H5B | 108.7 |
N1—C5—N3 | 121.4 (3) | S1—C15—H5B | 108.7 |
N1—C5—C4 | 121.4 (3) | H5A—C15—H5B | 107.6 |
N3—C5—C4 | 117.2 (3) | C12ii—C16—S2 | 114.8 (2) |
N2—C6—N3 | 121.2 (2) | C12ii—C16—H16A | 108.6 |
N2—C6—C7 | 121.5 (3) | S2—C16—H16A | 108.6 |
N3—C6—C7 | 117.3 (3) | C12ii—C16—H16B | 108.6 |
C8—C7—C6 | 119.6 (3) | S2—C16—H16B | 108.6 |
C8—C7—H7 | 120.2 | H16A—C16—H16B | 107.5 |
C6—C7—H7 | 120.2 | C5—N1—C1 | 117.4 (3) |
C7—C8—C9 | 119.0 (3) | C5—N1—Cu1 | 124.94 (19) |
C7—C8—H8 | 120.5 | C1—N1—Cu1 | 117.4 (2) |
C9—C8—H8 | 120.5 | C6—N2—C10 | 117.6 (2) |
C10—C9—C8 | 118.5 (3) | C6—N2—Cu1 | 126.13 (19) |
C10—C9—H9 | 120.8 | C10—N2—Cu1 | 115.91 (19) |
C8—C9—H9 | 120.8 | C5—N3—C6 | 132.2 (2) |
C9—C10—N2 | 123.7 (3) | C5—N3—H3N | 113.9 |
C9—C10—H10 | 118.1 | C6—N3—H3N | 113.9 |
N2—C10—H10 | 118.1 | C11—O1—Cu1 | 103.26 (19) |
O2—C11—O1 | 122.3 (3) | C13—O3—Cu1 | 110.31 (19) |
O2—C11—C12 | 120.5 (3) | C15—S1—S2 | 103.75 (13) |
O1—C11—C12 | 117.2 (3) | C16—S2—S1 | 106.87 (12) |
C16i—C12—C11 | 114.8 (3) | ||
N1—C1—C2—C3 | −1.4 (5) | C7—C6—N2—C10 | 1.6 (4) |
C1—C2—C3—C4 | 0.1 (5) | N3—C6—N2—Cu1 | −6.1 (4) |
C2—C3—C4—C5 | 1.3 (5) | C7—C6—N2—Cu1 | 174.7 (2) |
C3—C4—C5—N1 | −1.5 (5) | C9—C10—N2—C6 | −0.6 (5) |
C3—C4—C5—N3 | 177.4 (3) | C9—C10—N2—Cu1 | −174.3 (3) |
N2—C6—C7—C8 | −1.5 (5) | O1—Cu1—N2—C6 | −107.9 (3) |
N3—C6—C7—C8 | 179.2 (3) | O3—Cu1—N2—C6 | 148.8 (2) |
C6—C7—C8—C9 | 0.2 (5) | N1—Cu1—N2—C6 | −1.8 (2) |
C7—C8—C9—C10 | 0.8 (5) | O1—Cu1—N2—C10 | 65.2 (4) |
C8—C9—C10—N2 | −0.7 (5) | O3—Cu1—N2—C10 | −38.1 (2) |
O2—C11—C12—C16i | 156.3 (3) | N1—Cu1—N2—C10 | 171.3 (2) |
O1—C11—C12—C16i | −22.9 (5) | N1—C5—N3—C6 | −6.7 (5) |
O4—C13—C14—C15 | 32.4 (4) | C4—C5—N3—C6 | 174.4 (3) |
O3—C13—C14—C15 | −151.3 (3) | N2—C6—N3—C5 | 12.4 (5) |
C13—C14—C15—S1 | 70.5 (3) | C7—C6—N3—C5 | −168.3 (3) |
N3—C5—N1—C1 | −178.6 (3) | O2—C11—O1—Cu1 | −1.7 (4) |
C4—C5—N1—C1 | 0.2 (4) | C12—C11—O1—Cu1 | 177.5 (3) |
N3—C5—N1—Cu1 | −4.4 (4) | N2—Cu1—O1—C11 | −12.5 (4) |
C4—C5—N1—Cu1 | 174.5 (2) | O3—Cu1—O1—C11 | 91.9 (2) |
C2—C1—N1—C5 | 1.2 (5) | N1—Cu1—O1—C11 | −118.6 (2) |
C2—C1—N1—Cu1 | −173.5 (3) | O4—C13—O3—Cu1 | 16.3 (4) |
O1—Cu1—N1—C5 | 166.4 (2) | C14—C13—O3—Cu1 | −159.8 (2) |
N2—Cu1—N1—C5 | 7.0 (2) | O1—Cu1—O3—C13 | 96.8 (2) |
O3—Cu1—N1—C5 | −99.0 (3) | N2—Cu1—O3—C13 | −104.1 (2) |
O1—Cu1—N1—C1 | −19.4 (2) | N1—Cu1—O3—C13 | 1.3 (3) |
N2—Cu1—N1—C1 | −178.7 (2) | C14—C15—S1—S2 | 76.3 (3) |
O3—Cu1—N1—C1 | 75.3 (3) | C12ii—C16—S2—S1 | −54.4 (3) |
N3—C6—N2—C10 | −179.1 (2) | C15—S1—S2—C16 | −91.11 (16) |
Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (ii) −x+1/2, y−1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3N···O4iii | 0.86 | 1.98 | 2.831 (3) | 173 |
Symmetry code: (iii) −x, −y, −z. |
Experimental details
Crystal data | |
Chemical formula | [Cu(C6H8O4S2)(C10H9N3)] |
Mr | 442.99 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 298 |
a, b, c (Å) | 24.1289 (18), 8.8057 (7), 19.9518 (15) |
β (°) | 123.509 (1) |
V (Å3) | 3534.6 (5) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.50 |
Crystal size (mm) | 0.27 × 0.25 × 0.22 |
Data collection | |
Diffractometer | Bruker APEX area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2002) |
Tmin, Tmax | 0.671, 0.720 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9071, 3152, 2880 |
Rint | 0.025 |
(sin θ/λ)max (Å−1) | 0.597 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.039, 0.089, 1.08 |
No. of reflections | 3152 |
No. of parameters | 235 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.39, −0.22 |
Computer programs: SMART (Bruker, 2002), SAINT (Bruker, 2002), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976), SHELXL97.
Cu1—O1 | 1.953 (2) | C15—S1 | 1.812 (3) |
Cu1—N2 | 1.960 (2) | C16—S2 | 1.817 (3) |
Cu1—O3 | 1.975 (2) | S1—S2 | 2.0320 (12) |
Cu1—N1 | 1.996 (2) | ||
O1—Cu1—N2 | 158.50 (10) | O3—Cu1—N1 | 149.40 (10) |
O1—Cu1—O3 | 89.83 (10) | C14—C15—S1 | 114.2 (2) |
N2—Cu1—O3 | 95.37 (10) | C12i—C16—S2 | 114.8 (2) |
O1—Cu1—N1 | 92.96 (10) | C15—S1—S2 | 103.75 (13) |
N2—Cu1—N1 | 93.08 (9) | C16—S2—S1 | 106.87 (12) |
C15—S1—S2—C16 | −91.11 (16) |
Symmetry code: (i) −x+1/2, y−1/2, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3N···O4ii | 0.86 | 1.98 | 2.831 (3) | 173 |
Symmetry code: (ii) −x, −y, −z. |
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Structural studies on compounds with disulfide bonds are helpful in understanding the mechanisms of how proteins fold (Ganesh et al., 1990 or 2002; Toby et al., 1981). In this work, we report the stucture of the title polymeric copper complex, (I).
In (I), each copper ion coordinates to four O atoms from two carboxylate groups of two 3,3'-dithiodipropionato anions and two N atoms from di-2-pyridylamine (Fig. 1). O1 and O3 coordinate to copper atoms with a typical Cu—O (carboxylate) bond lengths ranging from 1.953 (2)–1.975 (2) Å (Yang & Li, 2005). O2 and O4 coordinate to the Cu atoms with significantly longer bond lengths of 2.777 (3) Å and 2.530 (2) Å, respectively, resulting in considerable distortion of the geometry of the copper(II) coordination sphere. Each 3,3'-dithiodipropionato anion bridges two copper ions, forming a polymeric helical chain structure (Fig. 2).