Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801002422/om6006sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801002422/om6006Isup2.hkl |
CCDC reference: 159827
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.028
- wR factor = 0.070
- Data-to-parameter ratio = 11.1
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(6) - C(15) = 1.45 Ang. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(7) - C(16) = 1.44 Ang. General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.40 From the CIF: _reflns_number_total 3809 Count of symmetry unique reflns 2143 Completeness (_total/calc) 177.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1666 Fraction of Friedel pairs measured 0.777 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check
The ligand 6,7-dicyanodipyridoquinoxaline (dcdpq) was prepared according to the literature method of Arounaguiri & Maiya (1999). (I) was synthesized by mixing Co(NO3)2.6H2O (0.29 g, 1.0 mmol) and 6,7-dicyanodipyridoquinoxaline (0.28 g, 1.0 mmol) in CH3CN solution (30 ml). The reaction mixture was filtered and left to stand at room temperature. Brown single crystals suitable for X-ray analysis were obtained by slow evaporation of the solvent. Yield: 350 mg (70%). FT—IR data (KBr pellet, cm-1): 2934 (w), 2312 (m), 2286 (m), 2251 (m), 1767 (m), 1587 (s), 1577 (s), 1519 (m), 1472 (versus), 1397 (versus), 1383 (versus), 1364 (versus), 1302 (s), 1287 (s), 826 (m), 736 (s). Analysis calculated for C18H9CoN9O6: C 42.70, H 1.79, N 24.91%; found: C 42.55, H 1.93, N 24.87%.
All the H atoms were located by geometry and refined. The range of bond lengths to H atoms is 0.87 (4)–1.06 (5) Å.
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998).
Fig. 1. ORTEPII (Johnson, 1976) view of (I) with 30% probability displacement ellipsoids. |
[Co(NO3)2(C2H3N)(C16H6N6)] | F(000) = 510 |
Mr = 506.27 | Dx = 1.681 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.3141 (8) Å | Cell parameters from 4702 reflections |
b = 14.6625 (13) Å | θ = 2.5–26.4° |
c = 9.0670 (9) Å | µ = 0.92 mm−1 |
β = 115.154 (2)° | T = 298 K |
V = 1000.50 (16) Å3 | Prism, pink |
Z = 2 | 0.35 × 0.20 × 0.20 mm |
CCD X-ray diffractometer | 3559 reflections with I > 2σ(I) |
ω scans | Rint = 0.018 |
Absorption correction: integration (Bruker, 1998) | θmax = 26.4° |
Tmin = 0.739, Tmax = 0.838 | h = −10→10 |
4749 measured reflections | k = −18→17 |
3809 independent reflections | l = −11→7 |
Refinement on F2 | w = 1/[σ2(Fo2) + (0.0437P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.028 | (Δ/σ)max = 0.021 |
wR(F2) = 0.070 | Δρmax = 0.30 e Å−3 |
S = 1.05 | Δρmin = −0.23 e Å−3 |
3809 reflections | Absolute structure: Flack (1983) |
343 parameters | Absolute structure parameter: 0.040 (11) |
All H-atom parameters refined |
[Co(NO3)2(C2H3N)(C16H6N6)] | V = 1000.50 (16) Å3 |
Mr = 506.27 | Z = 2 |
Monoclinic, P21 | Mo Kα radiation |
a = 8.3141 (8) Å | µ = 0.92 mm−1 |
b = 14.6625 (13) Å | T = 298 K |
c = 9.0670 (9) Å | 0.35 × 0.20 × 0.20 mm |
β = 115.154 (2)° |
CCD X-ray diffractometer | 3809 independent reflections |
Absorption correction: integration (Bruker, 1998) | 3559 reflections with I > 2σ(I) |
Tmin = 0.739, Tmax = 0.838 | Rint = 0.018 |
4749 measured reflections |
R[F2 > 2σ(F2)] = 0.028 | All H-atom parameters refined |
wR(F2) = 0.070 | Δρmax = 0.30 e Å−3 |
S = 1.05 | Δρmin = −0.23 e Å−3 |
3809 reflections | Absolute structure: Flack (1983) |
343 parameters | Absolute structure parameter: 0.040 (11) |
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. Full-MATRIX |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.30515 (4) | 0.78119 (2) | 0.51845 (4) | 0.03425 (9) | |
N1 | 0.5199 (3) | 0.71289 (14) | 0.5022 (2) | 0.0313 (4) | |
N2 | 0.3863 (3) | 0.68961 (15) | 0.7195 (3) | 0.0368 (5) | |
N3 | 0.9827 (3) | 0.49596 (14) | 0.7796 (2) | 0.0323 (4) | |
N4 | 0.8329 (3) | 0.46340 (15) | 1.0000 (2) | 0.0362 (5) | |
N5 | 1.3112 (4) | 0.3384 (2) | 0.9011 (3) | 0.0658 (8) | |
N6 | 1.1104 (4) | 0.2979 (2) | 1.2330 (3) | 0.0661 (8) | |
C1 | 0.5815 (3) | 0.72551 (16) | 0.3901 (3) | 0.0356 (5) | |
C2 | 0.7285 (3) | 0.68025 (18) | 0.3920 (3) | 0.0361 (5) | |
C3 | 0.8159 (3) | 0.6190 (2) | 0.5153 (3) | 0.0355 (6) | |
C4 | 0.7530 (3) | 0.60403 (16) | 0.6330 (3) | 0.0293 (5) | |
C5 | 0.8365 (3) | 0.54024 (15) | 0.7674 (3) | 0.0289 (5) | |
C6 | 1.0490 (3) | 0.43487 (17) | 0.8973 (3) | 0.0343 (5) | |
C7 | 0.9748 (3) | 0.41900 (17) | 1.0075 (3) | 0.0353 (5) | |
C8 | 0.7624 (3) | 0.52478 (16) | 0.8797 (3) | 0.0309 (5) | |
C9 | 0.6066 (3) | 0.57602 (16) | 0.8670 (3) | 0.0323 (5) | |
C10 | 0.5294 (4) | 0.5661 (2) | 0.9773 (3) | 0.0398 (6) | |
C11 | 0.3854 (4) | 0.6183 (2) | 0.9559 (3) | 0.0456 (6) | |
C12 | 0.3175 (4) | 0.6792 (2) | 0.8264 (3) | 0.0435 (6) | |
C13 | 0.5304 (3) | 0.63865 (16) | 0.7400 (3) | 0.0297 (5) | |
C14 | 0.6041 (3) | 0.65174 (16) | 0.6212 (3) | 0.0292 (5) | |
C16 | 1.0492 (4) | 0.3509 (2) | 1.1334 (3) | 0.0461 (6) | |
C15 | 1.1991 (4) | 0.38173 (19) | 0.9035 (3) | 0.0422 (6) | |
H1 | 0.528 (3) | 0.7641 (19) | 0.306 (3) | 0.034 (7)* | |
H2 | 0.752 (4) | 0.689 (2) | 0.303 (4) | 0.052 (8)* | |
H3 | 0.920 (4) | 0.5847 (19) | 0.521 (3) | 0.037 (7)* | |
H10 | 0.576 (4) | 0.524 (2) | 1.050 (4) | 0.058 (9)* | |
H11 | 0.327 (4) | 0.614 (2) | 1.030 (3) | 0.047 (8)* | |
H12 | 0.222 (4) | 0.714 (2) | 0.805 (3) | 0.039 (7)* | |
N7 | 0.0832 (3) | 0.84796 (17) | 0.5167 (3) | 0.0445 (5) | |
O1 | 0.4243 (3) | 0.90754 (13) | 0.4847 (2) | 0.0475 (5) | |
O2 | 0.4577 (4) | 0.88192 (19) | 0.7273 (3) | 0.0706 (7) | |
O3 | 0.5780 (3) | 1.00238 (16) | 0.6780 (3) | 0.0653 (6) | |
N8 | 0.4895 (3) | 0.93300 (16) | 0.6327 (3) | 0.0443 (5) | |
O4 | 0.1224 (3) | 0.66472 (15) | 0.3790 (3) | 0.0577 (6) | |
O5 | 0.1791 (2) | 0.77157 (16) | 0.2498 (2) | 0.0499 (5) | |
O6 | 0.0278 (5) | 0.6559 (3) | 0.1169 (4) | 0.1099 (12) | |
N9 | 0.1060 (3) | 0.69523 (18) | 0.2440 (3) | 0.0527 (6) | |
C17 | −0.0326 (4) | 0.8934 (2) | 0.5020 (3) | 0.0401 (6) | |
C18 | −0.1809 (5) | 0.9524 (3) | 0.4799 (5) | 0.0512 (8) | |
H18A | −0.275 (6) | 0.914 (4) | 0.464 (5) | 0.102 (16)* | |
H18B | −0.201 (5) | 0.989 (3) | 0.379 (5) | 0.079 (12)* | |
H18C | −0.148 (6) | 0.989 (3) | 0.589 (6) | 0.103 (14)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.03177 (15) | 0.03190 (16) | 0.03946 (16) | 0.00509 (16) | 0.01550 (12) | 0.00551 (16) |
N1 | 0.0290 (10) | 0.0287 (9) | 0.0351 (10) | 0.0021 (8) | 0.0125 (8) | 0.0035 (8) |
N2 | 0.0342 (11) | 0.0387 (12) | 0.0389 (11) | 0.0060 (9) | 0.0168 (10) | 0.0040 (9) |
N3 | 0.0321 (10) | 0.0312 (10) | 0.0324 (10) | 0.0036 (9) | 0.0126 (8) | −0.0006 (8) |
N4 | 0.0416 (12) | 0.0321 (10) | 0.0348 (11) | 0.0033 (9) | 0.0161 (10) | 0.0056 (8) |
N5 | 0.0604 (17) | 0.076 (2) | 0.0551 (16) | 0.0280 (16) | 0.0183 (13) | −0.0043 (14) |
N6 | 0.0799 (18) | 0.062 (2) | 0.0617 (15) | 0.0291 (16) | 0.0352 (14) | 0.0255 (14) |
C1 | 0.0376 (13) | 0.0324 (13) | 0.0343 (13) | 0.0003 (10) | 0.0129 (11) | 0.0074 (10) |
C2 | 0.0401 (14) | 0.0390 (14) | 0.0340 (12) | 0.0001 (11) | 0.0205 (11) | 0.0042 (10) |
C3 | 0.0356 (15) | 0.0344 (15) | 0.0401 (15) | 0.0035 (11) | 0.0197 (12) | −0.0013 (11) |
C4 | 0.0310 (11) | 0.0239 (10) | 0.0308 (11) | −0.0025 (9) | 0.0111 (9) | −0.0006 (9) |
C5 | 0.0294 (11) | 0.0236 (11) | 0.0308 (12) | −0.0016 (9) | 0.0100 (9) | −0.0025 (8) |
C6 | 0.0350 (13) | 0.0287 (12) | 0.0349 (13) | 0.0023 (10) | 0.0107 (10) | −0.0042 (10) |
C7 | 0.0384 (13) | 0.0305 (12) | 0.0332 (13) | 0.0035 (10) | 0.0115 (10) | 0.0016 (10) |
C8 | 0.0347 (12) | 0.0262 (11) | 0.0301 (12) | −0.0010 (9) | 0.0122 (10) | −0.0009 (9) |
C9 | 0.0327 (12) | 0.0311 (12) | 0.0336 (12) | −0.0021 (10) | 0.0145 (10) | 0.0010 (10) |
C10 | 0.0434 (15) | 0.0435 (14) | 0.0351 (13) | 0.0023 (12) | 0.0194 (11) | 0.0072 (11) |
C11 | 0.0454 (15) | 0.0556 (18) | 0.0432 (15) | 0.0036 (13) | 0.0261 (13) | 0.0036 (13) |
C12 | 0.0382 (14) | 0.0492 (16) | 0.0486 (16) | 0.0073 (13) | 0.0236 (12) | 0.0030 (12) |
C13 | 0.0302 (12) | 0.0284 (11) | 0.0312 (12) | −0.0004 (10) | 0.0139 (10) | −0.0003 (9) |
C14 | 0.0299 (12) | 0.0251 (11) | 0.0317 (12) | −0.0026 (9) | 0.0121 (9) | 0.0001 (9) |
C16 | 0.0527 (16) | 0.0450 (15) | 0.0439 (15) | 0.0134 (13) | 0.0236 (13) | 0.0104 (13) |
C15 | 0.0423 (14) | 0.0438 (15) | 0.0353 (13) | 0.0109 (12) | 0.0113 (11) | 0.0009 (11) |
N7 | 0.0426 (13) | 0.0450 (13) | 0.0517 (14) | 0.0066 (11) | 0.0258 (11) | 0.0052 (11) |
O1 | 0.0508 (11) | 0.0415 (10) | 0.0532 (12) | −0.0011 (9) | 0.0250 (9) | −0.0036 (9) |
O2 | 0.0777 (17) | 0.0719 (17) | 0.0503 (13) | −0.0125 (14) | 0.0159 (12) | 0.0099 (12) |
O3 | 0.0589 (13) | 0.0485 (12) | 0.0858 (17) | −0.0125 (11) | 0.0281 (12) | −0.0197 (12) |
N8 | 0.0393 (12) | 0.0362 (12) | 0.0558 (15) | 0.0034 (10) | 0.0187 (11) | −0.0005 (11) |
O4 | 0.0566 (12) | 0.0490 (12) | 0.0693 (15) | −0.0008 (10) | 0.0286 (11) | 0.0120 (11) |
O5 | 0.0454 (9) | 0.0469 (12) | 0.0496 (10) | 0.0005 (11) | 0.0127 (8) | 0.0068 (10) |
O6 | 0.116 (3) | 0.099 (2) | 0.0689 (19) | −0.035 (2) | −0.0045 (17) | −0.0279 (17) |
N9 | 0.0421 (13) | 0.0495 (15) | 0.0533 (15) | −0.0026 (11) | 0.0075 (11) | −0.0028 (13) |
C17 | 0.0389 (14) | 0.0410 (14) | 0.0463 (14) | −0.0019 (12) | 0.0237 (12) | 0.0024 (12) |
C18 | 0.0481 (19) | 0.0453 (19) | 0.073 (2) | 0.0094 (15) | 0.0382 (18) | 0.0013 (17) |
Co1—N7 | 2.083 (2) | C5—C8 | 1.415 (3) |
Co1—N1 | 2.106 (2) | C6—C7 | 1.399 (4) |
Co1—N2 | 2.130 (2) | C6—C15 | 1.451 (4) |
Co1—O1 | 2.183 (2) | C7—C16 | 1.443 (4) |
Co1—O5 | 2.2090 (18) | C8—C9 | 1.458 (3) |
Co1—O4 | 2.278 (2) | C9—C13 | 1.397 (3) |
Co1—O2 | 2.310 (3) | C9—C10 | 1.408 (4) |
N1—C1 | 1.331 (3) | C10—C11 | 1.364 (4) |
N1—C14 | 1.348 (3) | C10—H10 | 0.87 (4) |
N2—C12 | 1.328 (4) | C11—C12 | 1.389 (4) |
N2—C13 | 1.356 (3) | C11—H11 | 0.98 (3) |
N3—C6 | 1.321 (3) | C12—H12 | 0.89 (3) |
N3—C5 | 1.340 (3) | C13—C14 | 1.461 (3) |
N4—C7 | 1.324 (3) | N7—C17 | 1.131 (4) |
N4—C8 | 1.341 (3) | O1—N8 | 1.272 (3) |
N5—C15 | 1.135 (4) | O2—N8 | 1.249 (4) |
N6—C16 | 1.135 (4) | O3—N8 | 1.220 (3) |
C1—C2 | 1.384 (4) | O4—N9 | 1.255 (3) |
C1—H1 | 0.90 (3) | O5—N9 | 1.264 (3) |
C2—C3 | 1.376 (4) | O6—N9 | 1.203 (4) |
C2—H2 | 0.92 (3) | C17—C18 | 1.449 (4) |
C3—C4 | 1.391 (3) | C18—H18A | 0.92 (5) |
C3—H3 | 0.98 (3) | C18—H18B | 1.02 (4) |
C4—C14 | 1.386 (3) | C18—H18C | 1.06 (5) |
C4—C5 | 1.457 (3) | ||
N7—Co1—N1 | 175.95 (9) | C7—C6—C15 | 121.0 (2) |
N7—Co1—N2 | 105.08 (9) | N4—C7—C6 | 122.4 (2) |
N1—Co1—N2 | 77.92 (8) | N4—C7—C16 | 117.0 (2) |
N7—Co1—O1 | 93.05 (8) | C6—C7—C16 | 120.6 (2) |
N1—Co1—O1 | 86.85 (8) | N4—C8—C5 | 121.3 (2) |
N2—Co1—O1 | 131.12 (8) | N4—C8—C9 | 118.5 (2) |
N7—Co1—O5 | 91.02 (8) | C5—C8—C9 | 120.3 (2) |
N1—Co1—O5 | 84.93 (7) | C13—C9—C10 | 118.0 (2) |
N2—Co1—O5 | 137.11 (9) | C13—C9—C8 | 118.7 (2) |
O1—Co1—O5 | 86.01 (8) | C10—C9—C8 | 123.2 (2) |
N7—Co1—O4 | 88.20 (9) | C11—C10—C9 | 118.6 (3) |
N1—Co1—O4 | 89.42 (8) | C11—C10—H10 | 126 (2) |
N2—Co1—O4 | 84.05 (9) | C9—C10—H10 | 115 (2) |
O1—Co1—O4 | 142.52 (8) | C10—C11—C12 | 119.9 (3) |
O5—Co1—O4 | 56.51 (8) | C10—C11—H11 | 121.8 (18) |
N7—Co1—O2 | 83.20 (10) | C12—C11—H11 | 118.3 (18) |
N1—Co1—O2 | 100.08 (9) | N2—C12—C11 | 123.0 (3) |
N2—Co1—O2 | 80.66 (8) | N2—C12—H12 | 113.5 (19) |
O1—Co1—O2 | 56.53 (8) | C11—C12—H12 | 123.4 (19) |
O5—Co1—O2 | 141.50 (9) | N2—C13—C9 | 122.7 (2) |
O4—Co1—O2 | 159.83 (9) | N2—C13—C14 | 116.7 (2) |
C1—N1—C14 | 117.8 (2) | C9—C13—C14 | 120.6 (2) |
C1—N1—Co1 | 126.89 (16) | N1—C14—C4 | 122.7 (2) |
C14—N1—Co1 | 115.30 (16) | N1—C14—C13 | 116.1 (2) |
C12—N2—C13 | 117.8 (2) | C4—C14—C13 | 121.2 (2) |
C12—N2—Co1 | 128.31 (19) | N6—C16—C7 | 178.9 (3) |
C13—N2—Co1 | 113.88 (17) | N5—C15—C6 | 176.6 (3) |
C6—N3—C5 | 116.6 (2) | C17—N7—Co1 | 169.9 (2) |
C7—N4—C8 | 116.4 (2) | N8—O1—Co1 | 96.69 (16) |
N1—C1—C2 | 123.2 (2) | N8—O2—Co1 | 91.34 (18) |
N1—C1—H1 | 121.6 (16) | O3—N8—O2 | 122.9 (3) |
C2—C1—H1 | 115.1 (16) | O3—N8—O1 | 121.7 (3) |
C3—C2—C1 | 118.8 (2) | O2—N8—O1 | 115.4 (2) |
C3—C2—H2 | 125 (2) | N9—O4—Co1 | 92.55 (16) |
C1—C2—H2 | 116 (2) | N9—O5—Co1 | 95.59 (16) |
C2—C3—C4 | 119.0 (2) | O6—N9—O4 | 123.6 (3) |
C2—C3—H3 | 121.8 (17) | O6—N9—O5 | 121.3 (3) |
C4—C3—H3 | 119.2 (17) | O4—N9—O5 | 115.1 (2) |
C14—C4—C3 | 118.4 (2) | N7—C17—C18 | 178.7 (3) |
C14—C4—C5 | 118.7 (2) | C17—C18—H18A | 105 (3) |
C3—C4—C5 | 122.8 (2) | C17—C18—H18B | 104 (2) |
N3—C5—C8 | 121.3 (2) | H18A—C18—H18B | 112 (3) |
N3—C5—C4 | 118.2 (2) | C17—C18—H18C | 108 (3) |
C8—C5—C4 | 120.4 (2) | H18A—C18—H18C | 109 (4) |
N3—C6—C7 | 122.0 (2) | H18B—C18—H18C | 117 (4) |
N3—C6—C15 | 116.9 (2) |
Experimental details
Crystal data | |
Chemical formula | [Co(NO3)2(C2H3N)(C16H6N6)] |
Mr | 506.27 |
Crystal system, space group | Monoclinic, P21 |
Temperature (K) | 298 |
a, b, c (Å) | 8.3141 (8), 14.6625 (13), 9.0670 (9) |
β (°) | 115.154 (2) |
V (Å3) | 1000.50 (16) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.92 |
Crystal size (mm) | 0.35 × 0.20 × 0.20 |
Data collection | |
Diffractometer | CCD X-ray diffractometer |
Absorption correction | Integration (Bruker, 1998) |
Tmin, Tmax | 0.739, 0.838 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 4749, 3809, 3559 |
Rint | 0.018 |
(sin θ/λ)max (Å−1) | 0.626 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.028, 0.070, 1.05 |
No. of reflections | 3809 |
No. of parameters | 343 |
No. of restraints | ? |
H-atom treatment | All H-atom parameters refined |
Δρmax, Δρmin (e Å−3) | 0.30, −0.23 |
Absolute structure | Flack (1983) |
Absolute structure parameter | 0.040 (11) |
Computer programs: SMART (Bruker, 1998), SMART, SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), XP in SHELXTL (Bruker, 1998).
Co1—N7 | 2.083 (2) | Co1—O5 | 2.2090 (18) |
Co1—N1 | 2.106 (2) | Co1—O4 | 2.278 (2) |
Co1—N2 | 2.130 (2) | Co1—O2 | 2.310 (3) |
Co1—O1 | 2.183 (2) | ||
N7—Co1—N1 | 175.95 (9) | N1—Co1—O4 | 89.42 (8) |
N7—Co1—N2 | 105.08 (9) | N2—Co1—O4 | 84.05 (9) |
N1—Co1—N2 | 77.92 (8) | O1—Co1—O4 | 142.52 (8) |
N7—Co1—O1 | 93.05 (8) | O5—Co1—O4 | 56.51 (8) |
N1—Co1—O1 | 86.85 (8) | N7—Co1—O2 | 83.20 (10) |
N2—Co1—O1 | 131.12 (8) | N1—Co1—O2 | 100.08 (9) |
N7—Co1—O5 | 91.02 (8) | N2—Co1—O2 | 80.66 (8) |
N1—Co1—O5 | 84.93 (7) | O1—Co1—O2 | 56.53 (8) |
N2—Co1—O5 | 137.11 (9) | O5—Co1—O2 | 141.50 (9) |
O1—Co1—O5 | 86.01 (8) | O4—Co1—O2 | 159.83 (9) |
N7—Co1—O4 | 88.20 (9) |
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Polypyridyl ligands and their transition metal complexes have attracted great interest due to their potential as building blocks for supramolecular assemblies and ability to functionalize as optical sensor and probes for nucleic acid (Arkin et al., 1996; Holimin et al., 1999). In recent years, ligands derived from appropriate modification of dipyrido[2,3 - a:2',3'-c]phenazine (dppz) have been employed in order to suit those applications. However, most of the studies of this type of ligand have focused on metal centers such as RuII (Arounaguiri & Maiya, 1999), OsII (Holmlin & Barton, 1995) and ReI (Yam et al., 1997), and studies on CuII, CoII and NiII are still quite rare. As part of our effort to develop new functional complexes with such ligands, we report herein the crystal structure of a novel heptacoordinated CoII complex, (I), with 6,7-dicyanodipyridoquinoxine (dcdpq).
Complex (I) is a neutral molecule due to the two coordinated nitrate anions (Fig. 1). The CoII center has the unexpected heptacoordinated distorted pentagonal-bipyramid coordination geometry, consisting of two N atoms of the pyridine rings, four O atoms of two nitrate anions and an N atom of a CH3CN molecule. Two N atoms of one pyridine ring, N1 and the CH3CN molecule, N7, occupy the axial positions. The Co atom lies on the pentagonal least-squares plane defined by N2, O1, O2, O4 and O5, and deviates by 0.081 Å from the plane. Neither cyano group is coordinated to a Co atom. No significant intermolecular interactions were observed.