Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010603294X/gd3044sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S010827010603294X/gd3044Isup2.hkl |
CCDC reference: 625684
A water–methanol solution (20 ml, 1:1 v/v) of Cd(NO3)2·4H2O (0.156 g, 0.50 mmol) was added to one leg of an H-shaped tube, and a water–methanol solution (20 ml, 1:1 v/v) of KNCS (0.097 g, 1.00 mmol) and mbtz (0.240 g, 1.00 mmol) was added to the other leg of the tube. After several weeks, well shaped colourless single crystals were obtained. Analysis found: C 43.95, H 3.3, N 27.6%; C26H24CdN14S2 requires: C 44.0, H 3.4, N 27.7%.
H atom were placed in idealized positions and treated as riding atoms, with C—H distances of 0.95 (triazole and benzene) and 0.99 Å (CH2), and with Uiso(H) = 1.2Ueq(C).
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Cd(NCS)2(C12H12N6)2] | F(000) = 716 |
Mr = 709.11 | Dx = 1.600 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71070 Å |
Hall symbol: -P 2ybc | Cell parameters from 5078 reflections |
a = 10.9140 (16) Å | θ = 3.0–25.4° |
b = 8.7717 (13) Å | µ = 0.93 mm−1 |
c = 15.692 (2) Å | T = 153 K |
β = 101.488 (3)° | Block, colorless |
V = 1472.1 (4) Å3 | 0.30 × 0.30 × 0.17 mm |
Z = 2 |
Rigaku Mercury CCD diffractometer | 2691 independent reflections |
Radiation source: fine-focus sealed tube | 2502 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω scans | θmax = 25.4°, θmin = 3.0° |
Absorption correction: multi-scan (Jacobson, 1998) | h = −13→13 |
Tmin = 0.768, Tmax = 0.858 | k = −10→10 |
13865 measured reflections | l = −18→18 |
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)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.070 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0282P)2 + 1.434P] where P = (Fo2 + 2Fc2)/3 |
2691 reflections | (Δ/σ)max < 0.001 |
197 parameters | Δρmax = 0.26 e Å−3 |
0 restraints | Δρmin = −0.32 e Å−3 |
[Cd(NCS)2(C12H12N6)2] | V = 1472.1 (4) Å3 |
Mr = 709.11 | Z = 2 |
Monoclinic, P21/c | Mo Kα radiation |
a = 10.9140 (16) Å | µ = 0.93 mm−1 |
b = 8.7717 (13) Å | T = 153 K |
c = 15.692 (2) Å | 0.30 × 0.30 × 0.17 mm |
β = 101.488 (3)° |
Rigaku Mercury CCD diffractometer | 2691 independent reflections |
Absorption correction: multi-scan (Jacobson, 1998) | 2502 reflections with I > 2σ(I) |
Tmin = 0.768, Tmax = 0.858 | Rint = 0.030 |
13865 measured reflections |
R[F2 > 2σ(F2)] = 0.032 | 0 restraints |
wR(F2) = 0.070 | H-atom parameters constrained |
S = 1.08 | Δρmax = 0.26 e Å−3 |
2691 reflections | Δρmin = −0.32 e Å−3 |
197 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 | ||
Cd1 | 0.5000 | 0.5000 | 0.5000 | 0.02308 (10) | |
S1 | 0.29960 (7) | 0.51548 (9) | 0.74310 (5) | 0.03710 (19) | |
N1 | 0.37597 (19) | 0.0519 (2) | 0.58345 (14) | 0.0220 (5) | |
N2 | 0.3507 (2) | 0.0267 (3) | 0.49581 (15) | 0.0274 (5) | |
N3 | 0.43983 (19) | 0.2561 (2) | 0.52712 (14) | 0.0242 (5) | |
N4 | −0.11685 (19) | 0.3462 (2) | 0.63188 (14) | 0.0253 (5) | |
N5 | −0.0765 (2) | 0.4344 (3) | 0.57120 (16) | 0.0354 (6) | |
N6 | −0.2863 (2) | 0.4396 (3) | 0.55171 (15) | 0.0276 (5) | |
N7 | 0.4790 (2) | 0.5645 (3) | 0.64135 (15) | 0.0338 (6) | |
C1 | 0.1936 (2) | −0.0362 (3) | 0.63697 (17) | 0.0230 (5) | |
C2 | 0.1476 (2) | 0.0953 (3) | 0.66964 (16) | 0.0241 (6) | |
H2A | 0.2044 | 0.1692 | 0.6989 | 0.029* | |
C3 | 0.0201 (2) | 0.1194 (3) | 0.65995 (16) | 0.0237 (6) | |
C4 | −0.0625 (2) | 0.0097 (3) | 0.61718 (16) | 0.0255 (6) | |
H4A | −0.1501 | 0.0247 | 0.6102 | 0.031* | |
C5 | −0.0174 (3) | −0.1201 (3) | 0.58510 (17) | 0.0287 (6) | |
H5A | −0.0742 | −0.1941 | 0.5558 | 0.034* | |
C6 | 0.1104 (2) | −0.1440 (3) | 0.59521 (16) | 0.0264 (6) | |
H6A | 0.1407 | −0.2346 | 0.5734 | 0.032* | |
C7 | 0.3326 (2) | −0.0546 (3) | 0.64292 (19) | 0.0284 (6) | |
H7A | 0.3772 | −0.0346 | 0.7032 | 0.034* | |
H7B | 0.3512 | −0.1604 | 0.6277 | 0.034* | |
C8 | −0.0286 (3) | 0.2609 (3) | 0.69710 (17) | 0.0315 (6) | |
H8A | −0.0705 | 0.2311 | 0.7450 | 0.038* | |
H8B | 0.0427 | 0.3278 | 0.7217 | 0.038* | |
C9 | 0.3916 (2) | 0.1526 (3) | 0.46503 (17) | 0.0249 (6) | |
H9A | 0.3877 | 0.1694 | 0.4047 | 0.030* | |
C10 | 0.4281 (2) | 0.1885 (3) | 0.60029 (17) | 0.0235 (6) | |
H10A | 0.4533 | 0.2311 | 0.6567 | 0.028* | |
C11 | −0.1811 (3) | 0.4887 (3) | 0.52541 (19) | 0.0313 (6) | |
H11A | −0.1835 | 0.5565 | 0.4779 | 0.038* | |
C12 | −0.2404 (2) | 0.3502 (3) | 0.61845 (18) | 0.0307 (6) | |
H12A | −0.2894 | 0.2962 | 0.6521 | 0.037* | |
C13 | 0.4035 (3) | 0.5444 (3) | 0.68332 (17) | 0.0255 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.02345 (16) | 0.02030 (16) | 0.02658 (16) | 0.00320 (11) | 0.00757 (11) | 0.00309 (11) |
S1 | 0.0377 (4) | 0.0443 (4) | 0.0322 (4) | −0.0012 (3) | 0.0140 (3) | −0.0018 (3) |
N1 | 0.0174 (10) | 0.0202 (11) | 0.0286 (12) | 0.0019 (9) | 0.0051 (9) | 0.0006 (9) |
N2 | 0.0197 (11) | 0.0321 (13) | 0.0302 (13) | 0.0014 (9) | 0.0044 (9) | −0.0033 (10) |
N3 | 0.0214 (11) | 0.0223 (11) | 0.0287 (12) | 0.0023 (9) | 0.0044 (9) | 0.0009 (9) |
N4 | 0.0206 (11) | 0.0301 (12) | 0.0253 (12) | 0.0023 (9) | 0.0051 (9) | −0.0031 (9) |
N5 | 0.0302 (13) | 0.0350 (13) | 0.0411 (14) | −0.0053 (11) | 0.0073 (11) | 0.0032 (12) |
N6 | 0.0231 (11) | 0.0266 (12) | 0.0330 (13) | 0.0044 (10) | 0.0058 (10) | 0.0025 (10) |
N7 | 0.0389 (14) | 0.0324 (13) | 0.0317 (13) | 0.0038 (11) | 0.0109 (12) | 0.0010 (11) |
C1 | 0.0215 (13) | 0.0231 (13) | 0.0246 (13) | −0.0005 (10) | 0.0052 (10) | 0.0063 (10) |
C2 | 0.0191 (13) | 0.0260 (14) | 0.0252 (14) | −0.0021 (11) | −0.0005 (10) | 0.0005 (11) |
C3 | 0.0227 (13) | 0.0306 (14) | 0.0172 (13) | 0.0030 (11) | 0.0026 (10) | 0.0038 (11) |
C4 | 0.0193 (12) | 0.0378 (16) | 0.0187 (13) | −0.0027 (11) | 0.0019 (10) | 0.0034 (11) |
C5 | 0.0285 (15) | 0.0324 (15) | 0.0235 (14) | −0.0100 (12) | 0.0007 (11) | 0.0012 (12) |
C6 | 0.0340 (15) | 0.0217 (13) | 0.0242 (14) | −0.0015 (11) | 0.0075 (11) | 0.0018 (11) |
C7 | 0.0253 (14) | 0.0209 (13) | 0.0390 (16) | 0.0024 (11) | 0.0064 (12) | 0.0075 (12) |
C8 | 0.0257 (14) | 0.0425 (17) | 0.0251 (14) | 0.0061 (13) | 0.0020 (11) | −0.0062 (12) |
C9 | 0.0184 (13) | 0.0301 (14) | 0.0254 (14) | 0.0021 (11) | 0.0025 (11) | −0.0002 (11) |
C10 | 0.0199 (13) | 0.0211 (13) | 0.0288 (14) | 0.0024 (11) | 0.0028 (11) | −0.0022 (11) |
C11 | 0.0289 (15) | 0.0275 (15) | 0.0375 (16) | −0.0035 (12) | 0.0069 (13) | 0.0054 (12) |
C12 | 0.0204 (14) | 0.0398 (16) | 0.0329 (15) | 0.0049 (12) | 0.0080 (12) | 0.0062 (13) |
C13 | 0.0326 (15) | 0.0194 (13) | 0.0213 (13) | 0.0042 (11) | −0.0022 (12) | −0.0020 (10) |
Cd1—N3 | 2.302 (2) | C1—C6 | 1.383 (4) |
Cd1—N3i | 2.302 (2) | C1—C2 | 1.395 (4) |
Cd1—N7i | 2.344 (2) | C1—C7 | 1.509 (4) |
Cd1—N7 | 2.344 (2) | C2—C3 | 1.385 (4) |
Cd1—N6ii | 2.371 (2) | C2—H2A | 0.9500 |
Cd1—N6iii | 2.371 (2) | C3—C4 | 1.396 (4) |
S1—C13 | 1.629 (3) | C3—C8 | 1.512 (4) |
N1—C10 | 1.330 (3) | C4—C5 | 1.375 (4) |
N1—N2 | 1.366 (3) | C4—H4A | 0.9500 |
N1—C7 | 1.464 (3) | C5—C6 | 1.388 (4) |
N2—C9 | 1.318 (3) | C5—H5A | 0.9500 |
N3—C10 | 1.321 (3) | C6—H6A | 0.9500 |
N3—C9 | 1.359 (3) | C7—H7A | 0.9900 |
N4—C12 | 1.323 (3) | C7—H7B | 0.9900 |
N4—N5 | 1.366 (3) | C8—H8A | 0.9900 |
N4—C8 | 1.464 (3) | C8—H8B | 0.9900 |
N5—C11 | 1.312 (4) | C9—H9A | 0.9500 |
N6—C12 | 1.325 (3) | C10—H10A | 0.9500 |
N6—C11 | 1.365 (4) | C11—H11A | 0.9500 |
N6—Cd1iv | 2.371 (2) | C12—H12A | 0.9500 |
N7—C13 | 1.166 (3) | ||
N3—Cd1—N3i | 180.0 | C2—C3—C8 | 120.4 (2) |
N3—Cd1—N7i | 92.05 (8) | C4—C3—C8 | 120.5 (2) |
N3i—Cd1—N7i | 87.95 (8) | C5—C4—C3 | 120.2 (2) |
N3—Cd1—N7 | 87.95 (8) | C5—C4—H4A | 119.9 |
N3i—Cd1—N7 | 92.05 (8) | C3—C4—H4A | 119.9 |
N7i—Cd1—N7 | 180.0 | C4—C5—C6 | 120.5 (2) |
N3—Cd1—N6ii | 88.48 (7) | C4—C5—H5A | 119.7 |
N3i—Cd1—N6ii | 91.52 (7) | C6—C5—H5A | 119.7 |
N7i—Cd1—N6ii | 90.29 (8) | C1—C6—C5 | 120.1 (2) |
N7—Cd1—N6ii | 89.71 (8) | C1—C6—H6A | 120.0 |
N3—Cd1—N6iii | 91.52 (7) | C5—C6—H6A | 120.0 |
N3i—Cd1—N6iii | 88.48 (7) | N1—C7—C1 | 109.9 (2) |
N7i—Cd1—N6iii | 89.71 (8) | N1—C7—H7A | 109.7 |
N7—Cd1—N6iii | 90.29 (8) | C1—C7—H7A | 109.7 |
N6ii—Cd1—N6iii | 180.0 | N1—C7—H7B | 109.7 |
C10—N1—N2 | 109.8 (2) | C1—C7—H7B | 109.7 |
C10—N1—C7 | 128.9 (2) | H7A—C7—H7B | 108.2 |
N2—N1—C7 | 120.8 (2) | N4—C8—C3 | 112.5 (2) |
C9—N2—N1 | 102.6 (2) | N4—C8—H8A | 109.1 |
C10—N3—C9 | 103.4 (2) | C3—C8—H8A | 109.1 |
C10—N3—Cd1 | 131.19 (17) | N4—C8—H8B | 109.1 |
C9—N3—Cd1 | 124.93 (17) | C3—C8—H8B | 109.1 |
C12—N4—N5 | 109.5 (2) | H8A—C8—H8B | 107.8 |
C12—N4—C8 | 129.2 (2) | N2—C9—N3 | 114.1 (2) |
N5—N4—C8 | 121.2 (2) | N2—C9—H9A | 122.9 |
C11—N5—N4 | 102.8 (2) | N3—C9—H9A | 122.9 |
C12—N6—C11 | 102.5 (2) | N3—C10—N1 | 110.1 (2) |
C12—N6—Cd1iv | 126.48 (18) | N3—C10—H10A | 125.0 |
C11—N6—Cd1iv | 130.95 (18) | N1—C10—H10A | 125.0 |
C13—N7—Cd1 | 135.3 (2) | N5—C11—N6 | 114.4 (2) |
C6—C1—C2 | 119.2 (2) | N5—C11—H11A | 122.8 |
C6—C1—C7 | 120.9 (2) | N6—C11—H11A | 122.8 |
C2—C1—C7 | 119.8 (2) | N4—C12—N6 | 110.8 (2) |
C3—C2—C1 | 120.9 (2) | N4—C12—H12A | 124.6 |
C3—C2—H2A | 119.6 | N6—C12—H12A | 124.6 |
C1—C2—H2A | 119.6 | N7—C13—S1 | 179.2 (3) |
C2—C3—C4 | 119.0 (2) | ||
C10—N1—N2—C9 | 0.6 (3) | C7—C1—C6—C5 | −175.5 (2) |
C7—N1—N2—C9 | 173.3 (2) | C4—C5—C6—C1 | −0.7 (4) |
N7i—Cd1—N3—C10 | 167.7 (2) | C10—N1—C7—C1 | 96.8 (3) |
N7—Cd1—N3—C10 | −12.3 (2) | N2—N1—C7—C1 | −74.3 (3) |
N6ii—Cd1—N3—C10 | −102.0 (2) | C6—C1—C7—N1 | 106.2 (3) |
N6iii—Cd1—N3—C10 | 78.0 (2) | C2—C1—C7—N1 | −70.2 (3) |
N7i—Cd1—N3—C9 | −21.3 (2) | C12—N4—C8—C3 | 101.6 (3) |
N7—Cd1—N3—C9 | 158.7 (2) | N5—N4—C8—C3 | −76.1 (3) |
N6ii—Cd1—N3—C9 | 68.9 (2) | C2—C3—C8—N4 | 125.9 (3) |
N6iii—Cd1—N3—C9 | −111.1 (2) | C4—C3—C8—N4 | −55.5 (3) |
C12—N4—N5—C11 | 1.1 (3) | N1—N2—C9—N3 | −0.6 (3) |
C8—N4—N5—C11 | 179.2 (2) | C10—N3—C9—N2 | 0.4 (3) |
N3—Cd1—N7—C13 | −47.0 (3) | Cd1—N3—C9—N2 | −172.61 (16) |
N3i—Cd1—N7—C13 | 133.0 (3) | C9—N3—C10—N1 | 0.1 (3) |
N6ii—Cd1—N7—C13 | 41.5 (3) | Cd1—N3—C10—N1 | 172.40 (15) |
N6iii—Cd1—N7—C13 | −138.5 (3) | N2—N1—C10—N3 | −0.4 (3) |
C6—C1—C2—C3 | −0.7 (4) | C7—N1—C10—N3 | −172.3 (2) |
C7—C1—C2—C3 | 175.8 (2) | N4—N5—C11—N6 | −0.9 (3) |
C1—C2—C3—C4 | 0.3 (4) | C12—N6—C11—N5 | 0.4 (3) |
C1—C2—C3—C8 | 178.9 (2) | Cd1iv—N6—C11—N5 | 177.96 (18) |
C2—C3—C4—C5 | −0.2 (4) | N5—N4—C12—N6 | −1.0 (3) |
C8—C3—C4—C5 | −178.7 (2) | C8—N4—C12—N6 | −178.9 (2) |
C3—C4—C5—C6 | 0.4 (4) | C11—N6—C12—N4 | 0.4 (3) |
C2—C1—C6—C5 | 0.9 (4) | Cd1iv—N6—C12—N4 | −177.33 (17) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+1, −z+1; (iii) x+1, y, z; (iv) x−1, y, z. |
Experimental details
Crystal data | |
Chemical formula | [Cd(NCS)2(C12H12N6)2] |
Mr | 709.11 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 153 |
a, b, c (Å) | 10.9140 (16), 8.7717 (13), 15.692 (2) |
β (°) | 101.488 (3) |
V (Å3) | 1472.1 (4) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.93 |
Crystal size (mm) | 0.30 × 0.30 × 0.17 |
Data collection | |
Diffractometer | Rigaku Mercury CCD diffractometer |
Absorption correction | Multi-scan (Jacobson, 1998) |
Tmin, Tmax | 0.768, 0.858 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13865, 2691, 2502 |
Rint | 0.030 |
(sin θ/λ)max (Å−1) | 0.602 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.032, 0.070, 1.08 |
No. of reflections | 2691 |
No. of parameters | 197 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.26, −0.32 |
Computer programs: CrystalClear (Rigaku, 2000), CrystalClear, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.
Cd1—N3 | 2.302 (2) | S1—C13 | 1.629 (3) |
Cd1—N7 | 2.344 (2) | N7—C13 | 1.166 (3) |
Cd1—N6i | 2.371 (2) | ||
N3—Cd1—N7 | 87.95 (8) | N7—Cd1—N6i | 89.71 (8) |
N3—Cd1—N6i | 88.48 (7) | N7—C13—S1 | 179.2 (3) |
Symmetry code: (i) −x, −y+1, −z+1. |
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Recently, considerable attention has been paid to the metal coordination polymers for their intriguing structures and potential application as functional materials (Batten & Robson, 1998; Blake et al., 1999; Kitagawa et al., 2004). The design of coordination polymers is greatly influenced by several factors, such as the metal coordination preference, the structural characteristics of the polydentate organic ligand, the metal–ligand ratio, the solvent system and the counter-ion. The ligand is no doubt the key factor in constructing topological motifs.
1,2,4-Triazole and its derivatives are very interesting ligands because they combine the coordination geometry of pyrazole and imidazole with regard to the arrangement of the three heteroatoms. Some novel coordination polymers containing flexible bis(triazole) ligands have been reported recently (Haasnoot, 2000; Albada et al., 2000; Zhao et al., 2002; Meng et al., 2004). Our interest is the study of the coordination chemistry of 1,2,4-triazole and its derivatives with potential applications in materials science. We have already reported the crystal structures of coordination polymers containing the flexible ligands 1,2-bis(1,2,4-triazol-1-yl)ethane (bte) (Li et al., 2004; Wang et al., 2005) and 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene (bbtz) (Li et al., 2005; Peng et al., 2006). We report here the crystal structure of a novel one-dimensional double-stranded chain polymer, [Cd(NCS)2(mbtz)2]n (I), which has been synthesized using the ligand 1,3-bis(1,2,4-triazol-1-ylmethyl)benzene (mbtz).
In the complex, the Cd atom lies on an inversion centre (Fig. 1). The coordination geometry of the CdII atom is a distorted compressed octahedron, coordinated by four N atoms from the triazole rings of mbtz ligands forming the equatorial plane, and two N atoms from two monodentate NCS− ligands occupying the axial sites. The Cd—N bond lengths (Table 1) are in the range 2.302 (2) to 2.371 (2) Å, similar to those in Cd–triazole complexes reported previously (Li et al., 2004, 2005; Meng et al., 2004). The r.m.s. deviations of the atoms from the mean planes of the triazole rings N1–N3/C9/C10 and N4–N6/C11/C12 and the benzene ring C1–C6 are 0.0024 (14), 0.0043 (16) and 0.0023 (18) Å, respectively. The dihedral angles between the benzene ring and the N1–N3/C9/C10 and N4–N6/C11/C12 triazole rings are 84.24 (9) and 79.32 (8)°, respectively. The dihedral angle between two triazole rings is 70.01 (10)°. The mbtz ligands exhibit the gauche–gauche conformation in complex (I). The centroid-to-centroid distance between adjacent triazole rings is 6.921 Å.
Compound (I) has a one-dimensional double-chain structure, with two strands of mbtz ligands held together by CdII atoms (Li et al., 2004, 2005; Zhao et al., 1999). The chain runs along [100] and consists of 24-membered spiro-fused rings, in which two CdII atoms are joined via two mbtz molecules. The Cd···Cd separation across the bridging mbtz ligand is equal to the a-axis translation. The shortest inter-chain Cd···Cd distances are 8.7717 (13) and 8.988 (2) Å, along [010] and [001], respectively (Fig. 2).
The benzene ring plane C1–C6 is parallel to the adjacent benzene ring plane C1–C6 at (−x, −y, 1 − z), with an interplanar spacing of 3.409 (2) Å and a ring-centroid separation of 3.973 (2) Å, indicating π–π stacking along [010].