



Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536814012331/rz5127sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536814012331/rz5127Isup2.hkl |
CCDC reference: 1005518
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean
(C-C) = 0.005 Å
- R factor = 0.049
- wR factor = 0.111
- Data-to-parameter ratio = 12.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.402 Check PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 11 Why ?
Alert level G PLAT004_ALERT_5_G Polymeric Structure Found with Dimension ....... 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00700 Degree PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) ..... 4 Why ?
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
A 20 ml H2O/MeOH solution (1:1 v/v) of Co(NO3)2.6H2O (0.5 mmol) was added to one leg of an "H-shaped" tube, and a 20 ml H2O/MeOH (1:1 v/v) solution of obtz (1.0 mmol) and Na[N(CN)2] (1.0 mmol) was added to the other leg of the tube. After two weeks, well shaped single crystals were obtained. Yield: 61%. Found: C, 50.03; H, 3.54; N, 37.49. Calcd. for C28H24CoN18 (I): C, 50.08; H, 3.60; N, 37.55%.
H atoms were placed in idealized positions and refined as riding, with C—H distances of 0.93 (triazole and benzene) and 0.97 Å (methylene), and with Uiso(H) = 1.2 Ueq(C).
A large number of mononuclear, oligonuclear and polynuclear transition metal complexes of 1,2,4-triazole derivatives have been synthesized and characterized due to their magnetic properties and novel topologies (Haasnoot, 2000; Cui et al., Han et al., and Wang et al., 2012). As a contribution to this field, we report herein the crystal structure of the title compound.
The asymmetric unit of the title compound is shown in Fig. 1. Each cobalt(II) atom lies on a centre of symmetry and displays a slightly distorted octahedral coordination geometry, provided by four nitrogen atoms from four symmetry-related obtz ligands forming the equatorial plane and by two nitrogen atoms from two dca anions at the apices (obtz = 1,2-bis(1,2,4-triazol-1-ylmethyl)benzene, dca = dicyanamide). Two centrosymmetrically-related obtz ligands link adjacent cobalt(II) atoms to form 22-membered metallamacrocycles, which are connected into one-dimensional chains running parallel to the c axis (Fig. 2). The Co···Co separations within the chain are equal to the c-axis translation (9.622 (3) Å). The obtz ligands exhibit a gauche conformation. The triazole rings form a dihedral angle of 80.5 (2)° and are inclined by 79.4 (2) and 79.1 (2)° with respect to the benzene ring. The conformation of the metallamacrocycles is enforced by pairs of C—H···N hydrogen bonds (Table 1). In the crystal, chains interact through C—H···N hydrogen bonds (Table 1) to form a three-dimensional network.
For background to transition metal complexes of 1,2,4-triazole derivatives, see: Haasnoot (2000); Cui et al. (2012); Han et al. (2012); Wang et al. (2012).
Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear (Rigaku, 2000); data reduction: CrystalClear (Rigaku, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
[Co(C2N3)2(C12H12N6)2] | Z = 1 |
Mr = 671.58 | F(000) = 345 |
Triclinic, P1 | Dx = 1.521 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71070 Å |
a = 8.517 (2) Å | Cell parameters from 2443 reflections |
b = 9.092 (2) Å | θ = 3.1–25.4° |
c = 9.622 (3) Å | µ = 0.64 mm−1 |
α = 93.984 (7)° | T = 293 K |
β = 95.015 (7)° | Block, orange |
γ = 97.587 (7)° | 0.30 × 0.20 × 0.18 mm |
V = 733.2 (3) Å3 |
Rigaku Mercury CCD diffractometer | 2658 independent reflections |
Radiation source: fine-focus sealed tube | 2118 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 7.31 pixels mm-1 | θmax = 25.3°, θmin = 3.1° |
ω scans | h = −9→10 |
Absorption correction: multi-scan (REQAB; Jacobson, 1998) | k = −10→10 |
Tmin = 0.831, Tmax = 0.893 | l = −11→9 |
7244 measured reflections |
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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0447P)2 + 0.3399P] where P = (Fo2 + 2Fc2)/3 |
2658 reflections | (Δ/σ)max < 0.001 |
214 parameters | Δρmax = 0.22 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
[Co(C2N3)2(C12H12N6)2] | γ = 97.587 (7)° |
Mr = 671.58 | V = 733.2 (3) Å3 |
Triclinic, P1 | Z = 1 |
a = 8.517 (2) Å | Mo Kα radiation |
b = 9.092 (2) Å | µ = 0.64 mm−1 |
c = 9.622 (3) Å | T = 293 K |
α = 93.984 (7)° | 0.30 × 0.20 × 0.18 mm |
β = 95.015 (7)° |
Rigaku Mercury CCD diffractometer | 2658 independent reflections |
Absorption correction: multi-scan (REQAB; Jacobson, 1998) | 2118 reflections with I > 2σ(I) |
Tmin = 0.831, Tmax = 0.893 | Rint = 0.041 |
7244 measured reflections |
R[F2 > 2σ(F2)] = 0.049 | 0 restraints |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.05 | Δρmax = 0.22 e Å−3 |
2658 reflections | Δρmin = −0.29 e Å−3 |
214 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 | ||
Co1 | 1.0000 | 0.0000 | 0.0000 | 0.0318 (2) | |
N1 | 0.6352 (3) | 0.1812 (3) | 0.2157 (2) | 0.0372 (6) | |
N2 | 0.5728 (4) | 0.0354 (3) | 0.2084 (3) | 0.0596 (8) | |
N3 | 0.7995 (3) | 0.0625 (3) | 0.1044 (2) | 0.0344 (6) | |
N4 | 0.7413 (3) | 0.1313 (3) | 0.6393 (2) | 0.0399 (6) | |
N5 | 0.8430 (4) | 0.0608 (3) | 0.5692 (3) | 0.0589 (8) | |
N6 | 0.8898 (3) | 0.0428 (3) | 0.8003 (2) | 0.0358 (6) | |
N7 | 1.1984 (3) | 0.4878 (3) | 0.0020 (3) | 0.0530 (8) | |
N8 | 1.1042 (3) | 0.2262 (3) | 0.0262 (3) | 0.0433 (7) | |
N9 | 1.4468 (3) | 0.6425 (3) | 0.0931 (3) | 0.0545 (8) | |
C1 | 0.6521 (4) | 0.3991 (3) | 0.3874 (3) | 0.0397 (7) | |
C2 | 0.6915 (4) | 0.3559 (4) | 0.5211 (3) | 0.0408 (8) | |
C3 | 0.7892 (4) | 0.4559 (4) | 0.6162 (4) | 0.0562 (9) | |
H3A | 0.8178 | 0.4273 | 0.7048 | 0.067* | |
C4 | 0.8452 (5) | 0.5969 (4) | 0.5828 (4) | 0.0673 (11) | |
H4A | 0.9114 | 0.6621 | 0.6483 | 0.081* | |
C5 | 0.8034 (5) | 0.6410 (4) | 0.4529 (4) | 0.0695 (11) | |
H5A | 0.8385 | 0.7370 | 0.4308 | 0.083* | |
C6 | 0.7093 (5) | 0.5422 (4) | 0.3556 (4) | 0.0562 (9) | |
H6A | 0.6834 | 0.5715 | 0.2668 | 0.067* | |
C7 | 0.5494 (4) | 0.2970 (4) | 0.2755 (3) | 0.0463 (8) | |
H7A | 0.4564 | 0.2499 | 0.3151 | 0.056* | |
H7B | 0.5130 | 0.3552 | 0.2015 | 0.056* | |
C8 | 0.6221 (4) | 0.2075 (4) | 0.5666 (3) | 0.0469 (8) | |
H8A | 0.5403 | 0.2229 | 0.6281 | 0.056* | |
H8B | 0.5722 | 0.1446 | 0.4849 | 0.056* | |
C9 | 0.6753 (4) | −0.0309 (4) | 0.1403 (4) | 0.0540 (9) | |
H9A | 0.6631 | −0.1333 | 0.1188 | 0.065* | |
C10 | 0.7693 (3) | 0.1939 (3) | 0.1547 (3) | 0.0348 (7) | |
H10A | 0.8339 | 0.2835 | 0.1482 | 0.042* | |
C11 | 0.9294 (4) | 0.0098 (4) | 0.6696 (3) | 0.0539 (9) | |
H11A | 1.0116 | −0.0449 | 0.6525 | 0.065* | |
C12 | 0.7701 (4) | 0.1187 (3) | 0.7761 (3) | 0.0401 (7) | |
H12A | 0.7136 | 0.1580 | 0.8448 | 0.048* | |
C13 | 1.1548 (3) | 0.3483 (3) | 0.0180 (3) | 0.0356 (7) | |
C14 | 1.3340 (4) | 0.5617 (3) | 0.0535 (3) | 0.0396 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0361 (3) | 0.0240 (3) | 0.0352 (3) | 0.0040 (2) | 0.0037 (2) | 0.0028 (2) |
N1 | 0.0416 (15) | 0.0357 (15) | 0.0358 (14) | 0.0106 (12) | 0.0040 (12) | 0.0037 (11) |
N2 | 0.0564 (19) | 0.0465 (18) | 0.077 (2) | −0.0006 (15) | 0.0282 (16) | −0.0005 (16) |
N3 | 0.0371 (14) | 0.0302 (14) | 0.0366 (13) | 0.0042 (11) | 0.0064 (11) | 0.0045 (11) |
N4 | 0.0457 (15) | 0.0430 (15) | 0.0340 (14) | 0.0121 (12) | 0.0061 (12) | 0.0100 (12) |
N5 | 0.078 (2) | 0.066 (2) | 0.0397 (16) | 0.0324 (17) | 0.0117 (15) | 0.0035 (15) |
N6 | 0.0418 (15) | 0.0306 (14) | 0.0362 (14) | 0.0077 (11) | 0.0069 (11) | 0.0018 (11) |
N7 | 0.0491 (17) | 0.0319 (16) | 0.074 (2) | −0.0018 (13) | −0.0094 (15) | 0.0137 (14) |
N8 | 0.0464 (16) | 0.0276 (15) | 0.0554 (17) | 0.0016 (12) | 0.0081 (13) | 0.0027 (12) |
N9 | 0.0522 (18) | 0.0388 (17) | 0.070 (2) | 0.0013 (15) | 0.0032 (16) | −0.0001 (15) |
C1 | 0.0480 (19) | 0.0432 (19) | 0.0336 (16) | 0.0219 (15) | 0.0086 (14) | 0.0063 (14) |
C2 | 0.0428 (18) | 0.0438 (19) | 0.0388 (17) | 0.0132 (15) | 0.0090 (14) | 0.0051 (15) |
C3 | 0.067 (2) | 0.057 (2) | 0.043 (2) | 0.0051 (19) | 0.0021 (18) | 0.0044 (18) |
C4 | 0.080 (3) | 0.056 (2) | 0.061 (3) | 0.001 (2) | −0.001 (2) | −0.004 (2) |
C5 | 0.091 (3) | 0.045 (2) | 0.072 (3) | 0.002 (2) | 0.011 (2) | 0.012 (2) |
C6 | 0.077 (3) | 0.053 (2) | 0.046 (2) | 0.022 (2) | 0.0127 (19) | 0.0172 (18) |
C7 | 0.051 (2) | 0.056 (2) | 0.0377 (17) | 0.0278 (17) | 0.0034 (15) | 0.0071 (16) |
C8 | 0.0436 (19) | 0.055 (2) | 0.0440 (19) | 0.0090 (16) | 0.0008 (15) | 0.0165 (16) |
C9 | 0.054 (2) | 0.0355 (19) | 0.073 (2) | −0.0015 (16) | 0.0240 (19) | −0.0050 (17) |
C10 | 0.0358 (17) | 0.0304 (16) | 0.0385 (16) | 0.0042 (13) | 0.0046 (14) | 0.0050 (13) |
C11 | 0.072 (2) | 0.055 (2) | 0.0413 (19) | 0.0341 (19) | 0.0077 (17) | 0.0024 (17) |
C12 | 0.0437 (19) | 0.0464 (19) | 0.0329 (16) | 0.0124 (15) | 0.0099 (14) | 0.0031 (14) |
C13 | 0.0378 (17) | 0.0336 (18) | 0.0356 (17) | 0.0055 (14) | 0.0047 (13) | 0.0023 (14) |
C14 | 0.049 (2) | 0.0287 (17) | 0.0442 (18) | 0.0092 (16) | 0.0119 (16) | 0.0059 (14) |
Co1—N8i | 2.118 (3) | N9—C14 | 1.148 (4) |
Co1—N8 | 2.118 (3) | C1—C6 | 1.392 (5) |
Co1—N6ii | 2.147 (2) | C1—C2 | 1.397 (4) |
Co1—N6iii | 2.147 (2) | C1—C7 | 1.506 (4) |
Co1—N3 | 2.174 (2) | C2—C3 | 1.381 (4) |
Co1—N3i | 2.174 (2) | C2—C8 | 1.510 (4) |
N1—C10 | 1.325 (4) | C3—C4 | 1.377 (5) |
N1—N2 | 1.356 (4) | C3—H3A | 0.9300 |
N1—C7 | 1.472 (4) | C4—C5 | 1.370 (5) |
N2—C9 | 1.319 (4) | C4—H4A | 0.9300 |
N3—C10 | 1.322 (4) | C5—C6 | 1.374 (5) |
N3—C9 | 1.352 (4) | C5—H5A | 0.9300 |
N4—C12 | 1.333 (4) | C6—H6A | 0.9300 |
N4—N5 | 1.344 (4) | C7—H7A | 0.9700 |
N4—C8 | 1.459 (4) | C7—H7B | 0.9700 |
N5—C11 | 1.311 (4) | C8—H8A | 0.9700 |
N6—C12 | 1.318 (4) | C8—H8B | 0.9700 |
N6—C11 | 1.354 (4) | C9—H9A | 0.9300 |
N6—Co1iv | 2.147 (2) | C10—H10A | 0.9300 |
N7—C14 | 1.296 (4) | C11—H11A | 0.9300 |
N7—C13 | 1.297 (4) | C12—H12A | 0.9300 |
N8—C13 | 1.147 (4) | ||
N8i—Co1—N8 | 180.00 (6) | C4—C3—H3A | 119.3 |
N8i—Co1—N6ii | 88.36 (9) | C2—C3—H3A | 119.3 |
N8—Co1—N6ii | 91.64 (9) | C5—C4—C3 | 120.0 (4) |
N8i—Co1—N6iii | 91.64 (9) | C5—C4—H4A | 120.0 |
N8—Co1—N6iii | 88.36 (9) | C3—C4—H4A | 120.0 |
N6ii—Co1—N6iii | 180.00 (13) | C4—C5—C6 | 119.5 (4) |
N8i—Co1—N3 | 91.36 (9) | C4—C5—H5A | 120.3 |
N8—Co1—N3 | 88.64 (9) | C6—C5—H5A | 120.3 |
N6ii—Co1—N3 | 88.73 (9) | C5—C6—C1 | 121.3 (3) |
N6iii—Co1—N3 | 91.27 (9) | C5—C6—H6A | 119.3 |
N8i—Co1—N3i | 88.64 (9) | C1—C6—H6A | 119.3 |
N8—Co1—N3i | 91.36 (9) | N1—C7—C1 | 112.1 (2) |
N6ii—Co1—N3i | 91.27 (9) | N1—C7—H7A | 109.2 |
N6iii—Co1—N3i | 88.73 (9) | C1—C7—H7A | 109.2 |
N3—Co1—N3i | 180.00 (12) | N1—C7—H7B | 109.2 |
C10—N1—N2 | 109.0 (2) | C1—C7—H7B | 109.2 |
C10—N1—C7 | 130.1 (3) | H7A—C7—H7B | 107.9 |
N2—N1—C7 | 120.8 (3) | N4—C8—C2 | 112.7 (3) |
C9—N2—N1 | 103.0 (3) | N4—C8—H8A | 109.0 |
C10—N3—C9 | 102.4 (3) | C2—C8—H8A | 109.0 |
C10—N3—Co1 | 131.0 (2) | N4—C8—H8B | 109.0 |
C9—N3—Co1 | 126.5 (2) | C2—C8—H8B | 109.0 |
C12—N4—N5 | 109.6 (2) | H8A—C8—H8B | 107.8 |
C12—N4—C8 | 129.0 (3) | N2—C9—N3 | 114.4 (3) |
N5—N4—C8 | 121.4 (2) | N2—C9—H9A | 122.8 |
C11—N5—N4 | 102.8 (3) | N3—C9—H9A | 122.8 |
C12—N6—C11 | 102.3 (3) | N3—C10—N1 | 111.2 (3) |
C12—N6—Co1iv | 127.4 (2) | N3—C10—H10A | 124.4 |
C11—N6—Co1iv | 130.2 (2) | N1—C10—H10A | 124.4 |
C14—N7—C13 | 124.1 (3) | N5—C11—N6 | 114.8 (3) |
C13—N8—Co1 | 169.2 (3) | N5—C11—H11A | 122.6 |
C6—C1—C2 | 119.0 (3) | N6—C11—H11A | 122.6 |
C6—C1—C7 | 118.3 (3) | N6—C12—N4 | 110.5 (3) |
C2—C1—C7 | 122.7 (3) | N6—C12—H12A | 124.7 |
C3—C2—C1 | 118.7 (3) | N4—C12—H12A | 124.7 |
C3—C2—C8 | 119.4 (3) | N8—C13—N7 | 174.2 (3) |
C1—C2—C8 | 121.8 (3) | N9—C14—N7 | 171.4 (3) |
C4—C3—C2 | 121.5 (3) | ||
C10—N1—N2—C9 | −0.8 (4) | C2—C1—C6—C5 | 0.0 (5) |
C7—N1—N2—C9 | 175.3 (3) | C7—C1—C6—C5 | 179.9 (3) |
N8i—Co1—N3—C10 | −178.4 (3) | C10—N1—C7—C1 | −56.9 (4) |
N8—Co1—N3—C10 | 1.6 (3) | N2—N1—C7—C1 | 128.0 (3) |
N6ii—Co1—N3—C10 | 93.2 (3) | C6—C1—C7—N1 | 105.8 (3) |
N6iii—Co1—N3—C10 | −86.8 (3) | C2—C1—C7—N1 | −74.3 (4) |
N8i—Co1—N3—C9 | 5.4 (3) | C12—N4—C8—C2 | 102.7 (4) |
N8—Co1—N3—C9 | −174.6 (3) | N5—N4—C8—C2 | −77.0 (4) |
N6ii—Co1—N3—C9 | −83.0 (3) | C3—C2—C8—N4 | −49.1 (4) |
N6iii—Co1—N3—C9 | 97.0 (3) | C1—C2—C8—N4 | 134.9 (3) |
C12—N4—N5—C11 | −0.4 (4) | N1—N2—C9—N3 | 0.4 (4) |
C8—N4—N5—C11 | 179.3 (3) | C10—N3—C9—N2 | 0.1 (4) |
N6ii—Co1—N8—C13 | 162.9 (13) | Co1—N3—C9—N2 | 177.2 (2) |
N6iii—Co1—N8—C13 | −17.1 (13) | C9—N3—C10—N1 | −0.6 (3) |
N3—Co1—N8—C13 | −108.5 (13) | Co1—N3—C10—N1 | −177.47 (18) |
N3i—Co1—N8—C13 | 71.5 (13) | N2—N1—C10—N3 | 0.9 (3) |
C6—C1—C2—C3 | −1.5 (5) | C7—N1—C10—N3 | −174.6 (3) |
C7—C1—C2—C3 | 178.6 (3) | N4—N5—C11—N6 | 0.1 (4) |
C6—C1—C2—C8 | 174.6 (3) | C12—N6—C11—N5 | 0.3 (4) |
C7—C1—C2—C8 | −5.3 (5) | Co1iv—N6—C11—N5 | −175.5 (2) |
C1—C2—C3—C4 | 1.3 (5) | C11—N6—C12—N4 | −0.6 (3) |
C8—C2—C3—C4 | −174.9 (3) | Co1iv—N6—C12—N4 | 175.45 (18) |
C2—C3—C4—C5 | 0.4 (6) | N5—N4—C12—N6 | 0.7 (4) |
C3—C4—C5—C6 | −1.9 (6) | C8—N4—C12—N6 | −179.0 (3) |
C4—C5—C6—C1 | 1.7 (6) |
Symmetry codes: (i) −x+2, −y, −z; (ii) −x+2, −y, −z+1; (iii) x, y, z−1; (iv) x, y, z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C9—H9A···N9v | 0.93 | 2.54 | 3.308 (4) | 140 |
C11—H11A···N5ii | 0.93 | 2.56 | 3.217 (5) | 128 |
C12—H12A···N9vi | 0.93 | 2.48 | 3.286 (4) | 145 |
Symmetry codes: (ii) −x+2, −y, −z+1; (v) x−1, y−1, z; (vi) −x+2, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C9—H9A···N9i | 0.93 | 2.54 | 3.308 (4) | 140 |
C11—H11A···N5ii | 0.93 | 2.56 | 3.217 (5) | 128 |
C12—H12A···N9iii | 0.93 | 2.48 | 3.286 (4) | 145 |
Symmetry codes: (i) x−1, y−1, z; (ii) −x+2, −y, −z+1; (iii) −x+2, −y+1, −z+1. |
A large number of mononuclear, oligonuclear and polynuclear transition metal complexes of 1,2,4-triazole derivatives have been synthesized and characterized due to their magnetic properties and novel topologies (Haasnoot, 2000; Cui et al., Han et al., and Wang et al., 2012). As a contribution to this field, we report herein the crystal structure of the title compound.
The asymmetric unit of the title compound is shown in Fig. 1. Each cobalt(II) atom lies on a centre of symmetry and displays a slightly distorted octahedral coordination geometry, provided by four nitrogen atoms from four symmetry-related obtz ligands forming the equatorial plane and by two nitrogen atoms from two dca anions at the apices (obtz = 1,2-bis(1,2,4-triazol-1-ylmethyl)benzene, dca = dicyanamide). Two centrosymmetrically-related obtz ligands link adjacent cobalt(II) atoms to form 22-membered metallamacrocycles, which are connected into one-dimensional chains running parallel to the c axis (Fig. 2). The Co···Co separations within the chain are equal to the c-axis translation (9.622 (3) Å). The obtz ligands exhibit a gauche conformation. The triazole rings form a dihedral angle of 80.5 (2)° and are inclined by 79.4 (2) and 79.1 (2)° with respect to the benzene ring. The conformation of the metallamacrocycles is enforced by pairs of C—H···N hydrogen bonds (Table 1). In the crystal, chains interact through C—H···N hydrogen bonds (Table 1) to form a three-dimensional network.