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Acta Crystallogr Sect E Struct Rep Online. 2010 October 1; 66(Pt 10): m1205.
Published online 2010 September 4. doi:  10.1107/S1600536810034604
PMCID: PMC2983401

Bis[2-(1H-pyrazol-3-yl-κN 2)pyridine-κN]dithio­cyanato-κNS-cadmium(II)

Abstract

The mol­ecular structure of the mononuclear complex, [Cd(SCN)2(C8H7N3)2], contains a CdII atom in a distorted octa­hedral coordination defined by five N atoms from two bidentate chelate 2-(1H-pyrazol-3-yl)pyridine ligands and by one SCN anion. The second SCN anion provides its S atom for completion of the coordination sphere. The complex is linked to four others by N—H(...)N and N—H(...)S hydrogen-bonding inter­actions between the pyrazol N—H group and the terminal S and N atoms of neighbouring SCN anions. This arrangement leads to the formation of sheets parallel to (100). Face-to-face π–π stacking inter­actions with shortest inter­planar distances of 3.805 (2) and 3.696 (2) Å help to consolidate the crystal packing.

Related literature

For background to self assembly in supra­molecular chemistry, see: Beatty (2003 [triangle]); Braga et al. (2003 [triangle]); Chen & Liu (2002 [triangle]); Zhang et al. (2004 [triangle]). For related structures, see: Hu et al. (2008 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-m1205-scheme1.jpg

Experimental

Crystal data

  • [Cd(NCS)2(C8H7N3)2]
  • M r = 518.89
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-m1205-efi1.jpg
  • a = 14.4612 (19) Å
  • b = 9.6043 (12) Å
  • c = 14.9089 (19) Å
  • β = 99.290 (2)°
  • V = 2043.5 (5) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 1.30 mm−1
  • T = 296 K
  • 0.32 × 0.26 × 0.22 mm

Data collection

  • Bruker APEXII CCD area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 2003 [triangle]) T min = 0.682, T max = 0.764
  • 10166 measured reflections
  • 3602 independent reflections
  • 3119 reflections with I > 2σ(I)
  • R int = 0.022

Refinement

  • R[F 2 > 2σ(F 2)] = 0.023
  • wR(F 2) = 0.053
  • S = 1.05
  • 3602 reflections
  • 262 parameters
  • H-atom parameters constrained
  • Δρmax = 0.33 e Å−3
  • Δρmin = −0.24 e Å−3

Data collection: APEX2 (Bruker, 2003 [triangle]); cell refinement: SAINT (Bruker, 2003 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]) and DIAMOND (Brandenburg, 2006 [triangle]); software used to prepare material for publication: SHELXTL.

Table 1
Selected bond lengths (Å)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810034604/wm2396sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810034604/wm2396Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We acknowledge financial support by the Special Fund for Central Universities (ZXH2009D011).

supplementary crystallographic information

Comment

Self-assembly processes directed by either hydrogen-bonding interactions or metal coordination have been extensively utilized in crystal engineering to construct supramolecular systems with novel structures and properties due to their inherent strength and reliability (Braga et al., 2003; Chen & Liu, 2002; Zhang et al., 2004). Proper selection of metal ions and ligands with suitable functionalized groups is the key issue in designing and self-assembling of molecules (Beatty, 2003). Very recently, we have initiated to utilize a multifunctional organic ligand, namely 3-(2-pyridyl)pyrazole (L), which acts as a simple bidentate chelate ligand, similar to 2,2'-bipyridine or 1,10-phenanthroline, to create a series of interesting metal-organic frameworks (Hu et al., 2008). In the present paper, we report the crystal structure of the title compound (I), a new CdII complex based on the ligand L with additional SCN- anions present.

In the molecular structure of the mononuclear complex (Fig. 1), the CdII atom is six-coordinated in a distorted octahedral geometry by five N atoms from one monodentate SCN- anion and two bidentate chelating ligands L, and by one S atom from another SCN- anion. The equatorial plane is defined by the SCN- N atom, and three N atoms of the L ligands. The axial positions are occupied by one pyrazole N atom of a L ligand and the S atom the second SCN- anion. The L ligand deviates slightly from planarity; the pyridyl and pyrazole rings make dihedral angles of 16.6 (2) and 3.3 (2)°, respectively. The L molecule adopts a bidentate chelate mode, in order to favor hydrogen bonding between the uncoordinated pyrazole N atoms and thiocyanate groups ligand. Each uncoordinated pyrazole N atom generates a hydrogen bond with two N and S atoms of the thiocyanate group. Furthermore, each complex is linked to four others, forming a (100) sheet, by N—H···N and N—H···S hydrogen bonding (Fig. 2). Face-to-face π-π stacking interactions between pyridyl-pyrazole and pyridyl-pyridyl rings link each sheet to two adjacent sheets, hence forming a three dimensional array (Fig. 3). The centroid-to-centroid distances between two neighboring almost parallel pyridyl-pyrazole rings are 3.805 (2) and 3.696 (2) Å, respectively.

Experimental

Complex (I) was obtained by the reaction of Cd(NO3)2.4H2O, 3-(2-pyridyl)pyrazole (L) and NH4SCN in the molar ratio 1: 1: 1 in water (10 ml) under hydrothermal conditions at 393 K for three days. The autoclave was finally cooled down to room temperature at a rate of 5 Kh-1. The resulting solution was filtered and left to stand at room temperature. Colorless block-shaped crystals suitable for X-ray analysis were obtained in about 65% yield by slow evaporation of the solvent over a period of 1 week. Anal. calcd for C18H14CdN8S2: C,41.67; H,2.72, N, 21.59%; found: C, 41.63; H, 2.69; N, 21.54%.

Refinement

Although all H atoms were visible in difference maps, they were finally placed in geometrically calculated positions, with C—H distances of 0.93Å and N—H distances of 0.86 Å, and included in the final refinement in the riding model approximation, with Uiso(H) = 1.2Ueq(C, N) for aromatic H atoms.

Figures

Fig. 1.
The molecular structure of compound (I) with atom labelling and displacement ellipsoids at the 30% probability level.
Fig. 2.
The sheet structure of compound (I), showing N—H···N and N—H···S hydrogen bongs as red dashed lines.
Fig. 3.
The three-dimensional packing of compound (I), showing π–π stacking as green dashed lines (red lines are hydrogen bonding interactions).

Crystal data

[Cd(NCS)2(C8H7N3)2]F(000) = 1032
Mr = 518.89Dx = 1.687 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4275 reflections
a = 14.4612 (19) Åθ = 2.5–27.4°
b = 9.6043 (12) ŵ = 1.30 mm1
c = 14.9089 (19) ÅT = 296 K
β = 99.290 (2)°Block, colourless
V = 2043.5 (5) Å30.32 × 0.26 × 0.22 mm
Z = 4

Data collection

Bruker APEXII CCD area-detector diffractometer3602 independent reflections
Radiation source: fine-focus sealed tube3119 reflections with I > 2σ(I)
graphiteRint = 0.022
phi and ω scansθmax = 25.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2003)h = −17→9
Tmin = 0.682, Tmax = 0.764k = −11→11
10166 measured reflectionsl = −17→17

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.053H-atom parameters constrained
S = 1.05w = 1/[σ2(Fo2) + (0.0226P)2 + 0.5639P] where P = (Fo2 + 2Fc2)/3
3602 reflections(Δ/σ)max = 0.001
262 parametersΔρmax = 0.33 e Å3
0 restraintsΔρmin = −0.24 e Å3

Special details

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)

xyzUiso*/Ueq
Cd10.229952 (12)0.555357 (17)0.337364 (11)0.03567 (7)
S10.32477 (5)1.02032 (7)0.45051 (5)0.05433 (19)
S20.12657 (5)0.57892 (7)0.46990 (5)0.04796 (17)
N10.10594 (14)0.5820 (2)0.21453 (13)0.0402 (5)
N20.18138 (14)0.3329 (2)0.27202 (13)0.0413 (5)
N30.21610 (16)0.2024 (2)0.27632 (15)0.0510 (6)
H30.26000.17370.31820.061*
N40.34659 (14)0.42207 (19)0.43362 (13)0.0359 (5)
N50.36346 (15)0.5293 (2)0.26918 (14)0.0419 (5)
N60.38935 (16)0.5695 (2)0.19073 (14)0.0481 (5)
H60.35510.61890.15010.058*
N70.25827 (17)0.7890 (2)0.34656 (15)0.0552 (6)
N80.26347 (18)0.7180 (3)0.59283 (16)0.0653 (7)
C10.06579 (19)0.7044 (3)0.19052 (18)0.0494 (7)
H10.09250.78500.21790.059*
C2−0.0137 (2)0.7152 (3)0.12667 (19)0.0589 (8)
H2−0.03900.80200.10950.071*
C3−0.0551 (2)0.5966 (4)0.0887 (2)0.0681 (9)
H3A−0.11020.60210.04700.082*
C4−0.0156 (2)0.4704 (4)0.11192 (18)0.0590 (8)
H4−0.04350.38900.08680.071*
C50.06664 (17)0.4655 (3)0.17354 (16)0.0421 (6)
C60.11593 (17)0.3351 (3)0.19786 (16)0.0410 (6)
C70.1093 (2)0.2035 (3)0.15527 (19)0.0589 (8)
H70.06930.17750.10270.071*
C80.1745 (2)0.1224 (3)0.2080 (2)0.0586 (8)
H80.18740.02930.19810.070*
C90.33719 (18)0.3731 (2)0.51578 (16)0.0415 (6)
H90.28090.38820.53680.050*
C100.40707 (19)0.3014 (3)0.57064 (17)0.0454 (6)
H100.39830.26850.62730.054*
C110.4903 (2)0.2798 (3)0.53915 (18)0.0485 (7)
H110.53890.23250.57490.058*
C120.50132 (17)0.3284 (2)0.45472 (17)0.0413 (6)
H120.55730.31410.43290.050*
C130.42789 (16)0.3990 (2)0.40266 (16)0.0354 (5)
C140.43478 (17)0.4553 (2)0.31247 (16)0.0371 (6)
C150.5074 (2)0.4489 (3)0.26009 (18)0.0475 (6)
H150.56480.40380.27460.057*
C160.4754 (2)0.5230 (3)0.18351 (18)0.0510 (7)
H160.50720.53850.13500.061*
C170.28474 (18)0.8847 (3)0.39008 (17)0.0411 (6)
C180.20761 (19)0.6625 (3)0.54154 (17)0.0435 (6)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cd10.03330 (11)0.03163 (10)0.03974 (11)0.00163 (8)−0.00116 (7)−0.00255 (8)
S10.0605 (5)0.0379 (4)0.0599 (4)−0.0038 (3)−0.0042 (4)−0.0060 (3)
S20.0363 (4)0.0557 (4)0.0517 (4)−0.0017 (3)0.0065 (3)−0.0062 (3)
N10.0355 (11)0.0463 (13)0.0389 (11)0.0059 (10)0.0061 (9)0.0059 (9)
N20.0411 (12)0.0385 (12)0.0425 (12)−0.0033 (10)0.0012 (9)−0.0049 (9)
N30.0541 (14)0.0407 (13)0.0558 (14)0.0018 (11)0.0014 (11)0.0011 (11)
N40.0348 (11)0.0334 (11)0.0375 (11)0.0022 (9)−0.0002 (9)0.0004 (8)
N50.0401 (12)0.0405 (12)0.0449 (12)−0.0012 (10)0.0063 (10)0.0034 (9)
N60.0533 (14)0.0481 (13)0.0425 (12)−0.0007 (11)0.0067 (10)0.0090 (10)
N70.0670 (16)0.0360 (13)0.0611 (15)−0.0061 (12)0.0062 (12)−0.0068 (11)
N80.0662 (17)0.0773 (18)0.0530 (15)−0.0144 (15)0.0116 (13)−0.0167 (13)
C10.0483 (16)0.0484 (16)0.0530 (16)0.0079 (14)0.0130 (13)0.0077 (13)
C20.0558 (18)0.070 (2)0.0540 (17)0.0284 (17)0.0177 (14)0.0211 (16)
C30.0472 (18)0.105 (3)0.0520 (18)0.0130 (19)0.0083 (14)0.0102 (18)
C40.0439 (17)0.086 (2)0.0451 (16)−0.0041 (16)0.0013 (13)0.0025 (15)
C50.0360 (14)0.0607 (18)0.0296 (12)−0.0066 (13)0.0052 (11)0.0008 (12)
C60.0412 (15)0.0465 (15)0.0350 (13)−0.0099 (12)0.0050 (11)−0.0022 (11)
C70.068 (2)0.0604 (19)0.0467 (16)−0.0134 (17)0.0038 (14)−0.0142 (14)
C80.079 (2)0.0358 (15)0.0612 (18)−0.0050 (16)0.0124 (16)−0.0120 (14)
C90.0458 (15)0.0356 (13)0.0418 (14)−0.0009 (12)0.0029 (11)−0.0029 (11)
C100.0586 (18)0.0360 (14)0.0386 (14)0.0024 (13)−0.0011 (12)0.0011 (11)
C110.0530 (17)0.0361 (14)0.0494 (16)0.0057 (13)−0.0131 (13)−0.0012 (12)
C120.0359 (14)0.0327 (13)0.0529 (15)0.0021 (11)−0.0007 (11)−0.0064 (11)
C130.0351 (13)0.0251 (11)0.0427 (13)0.0004 (10)−0.0037 (11)−0.0081 (10)
C140.0370 (13)0.0307 (13)0.0423 (13)−0.0029 (11)0.0027 (11)−0.0069 (11)
C150.0436 (15)0.0455 (15)0.0545 (16)0.0038 (13)0.0115 (13)−0.0060 (13)
C160.0557 (18)0.0499 (17)0.0517 (17)−0.0015 (14)0.0213 (14)−0.0015 (13)
C170.0398 (14)0.0332 (13)0.0495 (15)0.0054 (12)0.0052 (11)0.0072 (12)
C180.0445 (15)0.0479 (15)0.0404 (14)0.0025 (13)0.0142 (12)−0.0024 (12)

Geometric parameters (Å, °)

Cd1—N72.281 (2)C2—C31.367 (4)
Cd1—N52.336 (2)C2—H20.9300
Cd1—N12.361 (2)C3—C41.360 (4)
Cd1—N42.4004 (18)C3—H3A0.9300
Cd1—N22.406 (2)C4—C51.381 (4)
Cd1—S22.6730 (8)C4—H40.9300
S1—C171.636 (3)C5—C61.458 (4)
S2—C181.660 (3)C6—C71.410 (4)
N1—C11.335 (3)C7—C81.368 (4)
N1—C51.355 (3)C7—H70.9300
N2—C61.335 (3)C8—H80.9300
N2—N31.348 (3)C9—C101.378 (3)
N3—C81.339 (3)C9—H90.9300
N3—H30.8600C10—C111.376 (4)
N4—C91.339 (3)C10—H100.9300
N4—C131.349 (3)C11—C121.376 (4)
N5—C141.331 (3)C11—H110.9300
N5—N61.341 (3)C12—C131.387 (3)
N6—C161.342 (3)C12—H120.9300
N6—H60.8600C13—C141.468 (3)
N7—C171.154 (3)C14—C151.408 (4)
N8—C181.150 (3)C15—C161.362 (4)
C1—C21.372 (4)C15—H150.9300
C1—H10.9300C16—H160.9300
N7—Cd1—N588.76 (8)C2—C3—H3A120.0
N7—Cd1—N192.68 (8)C3—C4—C5118.7 (3)
N5—Cd1—N1104.58 (7)C3—C4—H4120.6
N7—Cd1—N4112.75 (7)C5—C4—H4120.6
N5—Cd1—N469.68 (7)N1—C5—C4121.7 (3)
N1—Cd1—N4153.36 (7)N1—C5—C6116.4 (2)
N7—Cd1—N2159.38 (7)C4—C5—C6121.9 (3)
N5—Cd1—N286.36 (7)N2—C6—C7110.3 (2)
N1—Cd1—N269.29 (7)N2—C6—C5118.2 (2)
N4—Cd1—N284.23 (6)C7—C6—C5131.5 (2)
N7—Cd1—S289.35 (6)C8—C7—C6105.1 (2)
N5—Cd1—S2158.58 (5)C8—C7—H7127.4
N1—Cd1—S296.82 (5)C6—C7—H7127.4
N4—Cd1—S291.50 (5)N3—C8—C7107.1 (2)
N2—Cd1—S2102.30 (5)N3—C8—H8126.5
C18—S2—Cd195.48 (9)C7—C8—H8126.5
C1—N1—C5118.3 (2)N4—C9—C10123.1 (2)
C1—N1—Cd1123.13 (17)N4—C9—H9118.5
C5—N1—Cd1118.12 (15)C10—C9—H9118.5
C6—N2—N3105.2 (2)C11—C10—C9118.1 (2)
C6—N2—Cd1116.32 (16)C11—C10—H10121.0
N3—N2—Cd1136.43 (16)C9—C10—H10121.0
C8—N3—N2112.3 (2)C12—C11—C10119.9 (2)
C8—N3—H3123.9C12—C11—H11120.1
N2—N3—H3123.9C10—C11—H11120.1
C9—N4—C13118.5 (2)C11—C12—C13119.1 (2)
C9—N4—Cd1124.66 (16)C11—C12—H12120.5
C13—N4—Cd1116.77 (15)C13—C12—H12120.5
C14—N5—N6105.9 (2)N4—C13—C12121.3 (2)
C14—N5—Cd1118.45 (16)N4—C13—C14116.4 (2)
N6—N5—Cd1135.67 (16)C12—C13—C14122.3 (2)
N5—N6—C16111.5 (2)N5—C14—C15110.1 (2)
N5—N6—H6124.2N5—C14—C13118.7 (2)
C16—N6—H6124.2C15—C14—C13131.2 (2)
C17—N7—Cd1149.0 (2)C16—C15—C14105.0 (2)
N1—C1—C2122.1 (3)C16—C15—H15127.5
N1—C1—H1118.9C14—C15—H15127.5
C2—C1—H1118.9N6—C16—C15107.5 (2)
C3—C2—C1119.1 (3)N6—C16—H16126.2
C3—C2—H2120.5C15—C16—H16126.2
C1—C2—H2120.5N7—C17—S1178.5 (3)
C4—C3—C2120.0 (3)N8—C18—S2178.3 (3)
C4—C3—H3A120.0
N7—Cd1—S2—C18−51.87 (11)N4—Cd1—N7—C17−36.8 (5)
N5—Cd1—S2—C1833.09 (17)N2—Cd1—N7—C17179.6 (3)
N1—Cd1—S2—C18−144.49 (11)S2—Cd1—N7—C1754.5 (4)
N4—Cd1—S2—C1860.87 (10)C5—N1—C1—C20.5 (4)
N2—Cd1—S2—C18145.29 (10)Cd1—N1—C1—C2−171.50 (19)
N7—Cd1—N1—C1−14.5 (2)N1—C1—C2—C32.4 (4)
N5—Cd1—N1—C1−103.9 (2)C1—C2—C3—C4−2.4 (4)
N4—Cd1—N1—C1−177.50 (17)C2—C3—C4—C5−0.4 (4)
N2—Cd1—N1—C1175.8 (2)C1—N1—C5—C4−3.4 (4)
S2—Cd1—N1—C175.21 (19)Cd1—N1—C5—C4168.96 (19)
N7—Cd1—N1—C5173.55 (18)C1—N1—C5—C6176.5 (2)
N5—Cd1—N1—C584.13 (18)Cd1—N1—C5—C6−11.2 (3)
N4—Cd1—N1—C510.5 (3)C3—C4—C5—N13.4 (4)
N2—Cd1—N1—C53.83 (16)C3—C4—C5—C6−176.5 (3)
S2—Cd1—N1—C5−96.78 (17)N3—N2—C6—C70.3 (3)
N7—Cd1—N2—C6−25.9 (3)Cd1—N2—C6—C7166.79 (17)
N5—Cd1—N2—C6−102.57 (18)N3—N2—C6—C5−178.5 (2)
N1—Cd1—N2—C64.50 (16)Cd1—N2—C6—C5−12.0 (3)
N4—Cd1—N2—C6−172.49 (18)N1—C5—C6—N215.5 (3)
S2—Cd1—N2—C697.23 (17)C4—C5—C6—N2−164.6 (2)
N7—Cd1—N2—N3135.1 (3)N1—C5—C6—C7−162.9 (3)
N5—Cd1—N2—N358.4 (2)C4—C5—C6—C717.0 (4)
N1—Cd1—N2—N3165.5 (2)N2—C6—C7—C8−0.1 (3)
N4—Cd1—N2—N3−11.5 (2)C5—C6—C7—C8178.5 (3)
S2—Cd1—N2—N3−101.8 (2)N2—N3—C8—C70.4 (3)
C6—N2—N3—C8−0.4 (3)C6—C7—C8—N3−0.2 (3)
Cd1—N2—N3—C8−162.8 (2)C13—N4—C9—C100.7 (3)
N7—Cd1—N4—C998.66 (19)Cd1—N4—C9—C10−177.48 (18)
N5—Cd1—N4—C9178.3 (2)N4—C9—C10—C110.2 (4)
N1—Cd1—N4—C9−99.8 (2)C9—C10—C11—C12−0.6 (4)
N2—Cd1—N4—C9−93.47 (18)C10—C11—C12—C130.1 (4)
S2—Cd1—N4—C98.74 (18)C9—N4—C13—C12−1.1 (3)
N7—Cd1—N4—C13−79.53 (17)Cd1—N4—C13—C12177.16 (16)
N5—Cd1—N4—C130.09 (15)C9—N4—C13—C14−179.73 (19)
N1—Cd1—N4—C1382.1 (2)Cd1—N4—C13—C14−1.4 (2)
N2—Cd1—N4—C1388.34 (16)C11—C12—C13—N40.8 (3)
S2—Cd1—N4—C13−169.45 (15)C11—C12—C13—C14179.3 (2)
N7—Cd1—N5—C14116.27 (17)N6—N5—C14—C150.1 (3)
N1—Cd1—N5—C14−151.29 (16)Cd1—N5—C14—C15178.69 (15)
N4—Cd1—N5—C141.41 (16)N6—N5—C14—C13178.68 (19)
N2—Cd1—N5—C14−83.78 (17)Cd1—N5—C14—C13−2.7 (3)
S2—Cd1—N5—C1431.2 (3)N4—C13—C14—N52.8 (3)
N7—Cd1—N5—N6−65.6 (2)C12—C13—C14—N5−175.8 (2)
N1—Cd1—N5—N626.8 (2)N4—C13—C14—C15−179.0 (2)
N4—Cd1—N5—N6179.5 (2)C12—C13—C14—C152.4 (4)
N2—Cd1—N5—N694.3 (2)N5—C14—C15—C160.0 (3)
S2—Cd1—N5—N6−150.72 (17)C13—C14—C15—C16−178.4 (2)
C14—N5—N6—C16−0.1 (3)N5—N6—C16—C150.1 (3)
Cd1—N5—N6—C16−178.39 (18)C14—C15—C16—N6−0.1 (3)
N5—Cd1—N7—C17−104.2 (4)Cd1—N7—C17—S1107 (9)
N1—Cd1—N7—C17151.3 (4)Cd1—S2—C18—N8−129 (9)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N3—H3···S1i0.862.523.310 (2)153
N6—H6···N8ii0.862.142.958 (3)159

Symmetry codes: (i) x, y−1, z; (ii) x, −y+3/2, z−1/2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2396).

References

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