Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805042182/su6260sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805042182/su6260Isup2.hkl |
CCDC reference: 296682
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C)= 0.003 Å
- R factor = 0.038
- wR factor = 0.104
- Data-to-parameter ratio = 17.5
checkCIF/PLATON results
No syntax errors found No errors found in this datablock
All the chemicals were of AR grade. 5-Nitro-2-hydroxybenzaldehyde (16.7 mg, 0.1 mmol), cyclohexylamine (9.9 mg, 0.1 mmol) and CoCl2·4H2O (20.2 mg, 0.1 mmol) were refluxed in 30 ml MeOH for 30 min. The mixture was cooled to room temperature and filtered. After keeping the filtrate in air for 11 d, red block crystals suitable for X-ray analysis were obtained.
All the H atoms were positioned geometrically and refined as riding atoms, with C—H distances of 0.93–0.98 Å and Uiso(H) = 1.2Ueq(parent C-atom).
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
Fig. 1. The molecular structure of compound (I), showing the labelling scheme and displacement ellipsoids drawn at the 30% probability level. |
[Co(C13H15N2O3)2] | Z = 2 |
Mr = 553.47 | F(000) = 578 |
Triclinic, P1 | Dx = 1.423 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.765 (1) Å | Cell parameters from 5677 reflections |
b = 11.135 (1) Å | θ = 2.3–27.4° |
c = 12.410 (1) Å | µ = 0.71 mm−1 |
α = 113.698 (1)° | T = 298 K |
β = 104.064 (1)° | Block, red |
γ = 95.105 (1)° | 0.20 × 0.16 × 0.10 mm |
V = 1291.84 (19) Å3 |
Bruker SMART APEX CCD area-detector diffractometer | 5834 independent reflections |
Radiation source: fine-focus sealed tube | 4950 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.022 |
ϕ and ω scans | θmax = 27.5°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −13→13 |
Tmin = 0.871, Tmax = 0.932 | k = −14→14 |
15016 measured reflections | l = −15→16 |
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)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.104 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0538P)2 + 0.2812P] where P = (Fo2 + 2Fc2)/3 |
5834 reflections | (Δ/σ)max < 0.001 |
334 parameters | Δρmax = 0.27 e Å−3 |
0 restraints | Δρmin = −0.22 e Å−3 |
[Co(C13H15N2O3)2] | γ = 95.105 (1)° |
Mr = 553.47 | V = 1291.84 (19) Å3 |
Triclinic, P1 | Z = 2 |
a = 10.765 (1) Å | Mo Kα radiation |
b = 11.135 (1) Å | µ = 0.71 mm−1 |
c = 12.410 (1) Å | T = 298 K |
α = 113.698 (1)° | 0.20 × 0.16 × 0.10 mm |
β = 104.064 (1)° |
Bruker SMART APEX CCD area-detector diffractometer | 5834 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | 4950 reflections with I > 2σ(I) |
Tmin = 0.871, Tmax = 0.932 | Rint = 0.022 |
15016 measured reflections |
R[F2 > 2σ(F2)] = 0.038 | 0 restraints |
wR(F2) = 0.104 | H-atom parameters constrained |
S = 1.03 | Δρmax = 0.27 e Å−3 |
5834 reflections | Δρmin = −0.22 e Å−3 |
334 parameters |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.96670 (2) | 0.79077 (2) | 0.59431 (2) | 0.04198 (10) | |
O1 | 0.85602 (13) | 0.66690 (13) | 0.43260 (12) | 0.0486 (3) | |
O2 | 0.32733 (16) | 0.61265 (19) | 0.05856 (16) | 0.0782 (5) | |
O3 | 0.35281 (15) | 0.81668 (19) | 0.19317 (17) | 0.0745 (5) | |
O4 | 1.14781 (13) | 0.85335 (15) | 0.62309 (13) | 0.0518 (3) | |
O5 | 1.56691 (16) | 0.7751 (2) | 1.02264 (17) | 0.0750 (5) | |
O6 | 1.68770 (14) | 0.89811 (18) | 0.97386 (17) | 0.0733 (5) | |
N1 | 0.86357 (15) | 0.93420 (15) | 0.61478 (13) | 0.0407 (3) | |
N2 | 0.38829 (16) | 0.7098 (2) | 0.15649 (17) | 0.0549 (4) | |
N3 | 0.99439 (14) | 0.70069 (15) | 0.70580 (13) | 0.0388 (3) | |
N4 | 1.58130 (16) | 0.83807 (18) | 0.96389 (17) | 0.0540 (4) | |
C1 | 0.74658 (18) | 0.68143 (18) | 0.37277 (16) | 0.0405 (4) | |
C2 | 0.69371 (17) | 0.79898 (18) | 0.41709 (16) | 0.0392 (4) | |
C3 | 0.57429 (18) | 0.80323 (19) | 0.34325 (17) | 0.0433 (4) | |
H3 | 0.5387 | 0.8789 | 0.3713 | 0.052* | |
C4 | 0.50920 (18) | 0.6983 (2) | 0.23083 (17) | 0.0440 (4) | |
C5 | 0.5580 (2) | 0.5827 (2) | 0.18681 (18) | 0.0501 (5) | |
H5 | 0.5127 | 0.5115 | 0.1106 | 0.060* | |
C6 | 0.6731 (2) | 0.5754 (2) | 0.25696 (18) | 0.0512 (5) | |
H6 | 0.7048 | 0.4973 | 0.2275 | 0.061* | |
C7 | 0.75592 (18) | 0.91578 (18) | 0.53224 (17) | 0.0426 (4) | |
H7 | 0.7128 | 0.9868 | 0.5490 | 0.051* | |
C8 | 0.90651 (19) | 1.06745 (18) | 0.72353 (16) | 0.0440 (4) | |
H8 | 0.8282 | 1.1034 | 0.7342 | 0.053* | |
C9 | 0.9936 (3) | 1.1635 (2) | 0.7021 (2) | 0.0605 (6) | |
H9A | 0.9474 | 1.1718 | 0.6287 | 0.073* | |
H9B | 1.0711 | 1.1293 | 0.6888 | 0.073* | |
C10 | 1.0340 (3) | 1.3015 (2) | 0.8141 (2) | 0.0670 (6) | |
H10A | 1.0944 | 1.3610 | 0.8015 | 0.080* | |
H10B | 0.9572 | 1.3396 | 0.8215 | 0.080* | |
C11 | 1.0984 (2) | 1.2923 (2) | 0.9321 (2) | 0.0668 (6) | |
H11A | 1.1814 | 1.2657 | 0.9293 | 0.080* | |
H11B | 1.1160 | 1.3797 | 1.0016 | 0.080* | |
C12 | 1.0129 (3) | 1.1926 (2) | 0.9504 (2) | 0.0703 (7) | |
H12A | 0.9351 | 1.2255 | 0.9645 | 0.084* | |
H12B | 1.0599 | 1.1837 | 1.0232 | 0.084* | |
C13 | 0.9724 (3) | 1.0554 (2) | 0.83917 (19) | 0.0634 (6) | |
H13A | 1.0491 | 1.0176 | 0.8303 | 0.076* | |
H13B | 0.9129 | 0.9955 | 0.8520 | 0.076* | |
C14 | 1.23186 (17) | 0.78238 (17) | 0.78096 (16) | 0.0386 (4) | |
C15 | 1.24520 (18) | 0.84666 (18) | 0.70432 (17) | 0.0434 (4) | |
C16 | 1.3732 (2) | 0.9053 (2) | 0.7178 (2) | 0.0579 (5) | |
H16 | 1.3841 | 0.9464 | 0.6677 | 0.069* | |
C17 | 1.4815 (2) | 0.9039 (2) | 0.8013 (2) | 0.0562 (5) | |
H17 | 1.5645 | 0.9441 | 0.8085 | 0.067* | |
C18 | 1.46565 (18) | 0.84157 (18) | 0.87529 (18) | 0.0446 (4) | |
C19 | 1.34494 (17) | 0.78290 (18) | 0.86681 (17) | 0.0417 (4) | |
H19 | 1.3371 | 0.7427 | 0.9183 | 0.050* | |
C20 | 1.10951 (17) | 0.71205 (18) | 0.77479 (16) | 0.0394 (4) | |
H20 | 1.1143 | 0.6700 | 0.8266 | 0.047* | |
C21 | 0.88472 (17) | 0.61355 (18) | 0.70900 (16) | 0.0398 (4) | |
H21 | 0.9095 | 0.6091 | 0.7885 | 0.048* | |
C22 | 0.76253 (18) | 0.6725 (2) | 0.69888 (19) | 0.0478 (4) | |
H22A | 0.7798 | 0.7597 | 0.7686 | 0.057* | |
H22B | 0.7409 | 0.6849 | 0.6239 | 0.057* | |
C23 | 0.64722 (19) | 0.5813 (2) | 0.6966 (2) | 0.0540 (5) | |
H23A | 0.6653 | 0.5760 | 0.7749 | 0.065* | |
H23B | 0.5696 | 0.6187 | 0.6857 | 0.065* | |
C24 | 0.62213 (19) | 0.4422 (2) | 0.5927 (2) | 0.0543 (5) | |
H24A | 0.5979 | 0.4466 | 0.5140 | 0.065* | |
H24B | 0.5499 | 0.3849 | 0.5942 | 0.065* | |
C25 | 0.7435 (2) | 0.3829 (2) | 0.6057 (2) | 0.0558 (5) | |
H25A | 0.7264 | 0.2945 | 0.5377 | 0.067* | |
H25B | 0.7645 | 0.3734 | 0.6821 | 0.067* | |
C26 | 0.85958 (19) | 0.47217 (19) | 0.60622 (19) | 0.0486 (4) | |
H26A | 0.8418 | 0.4754 | 0.5271 | 0.058* | |
H26B | 0.9370 | 0.4348 | 0.6183 | 0.058* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.03937 (15) | 0.04773 (16) | 0.03899 (15) | 0.01415 (11) | 0.00682 (10) | 0.02107 (12) |
O1 | 0.0484 (7) | 0.0497 (7) | 0.0413 (7) | 0.0202 (6) | 0.0059 (6) | 0.0161 (6) |
O2 | 0.0563 (10) | 0.0854 (12) | 0.0633 (11) | −0.0018 (9) | −0.0140 (8) | 0.0255 (9) |
O3 | 0.0473 (9) | 0.0888 (13) | 0.0807 (12) | 0.0265 (9) | 0.0061 (8) | 0.0361 (10) |
O4 | 0.0425 (7) | 0.0650 (9) | 0.0548 (8) | 0.0105 (6) | 0.0079 (6) | 0.0371 (7) |
O5 | 0.0510 (9) | 0.1031 (14) | 0.0776 (12) | 0.0198 (9) | 0.0035 (8) | 0.0545 (11) |
O6 | 0.0358 (8) | 0.0792 (11) | 0.0885 (12) | 0.0064 (7) | 0.0020 (8) | 0.0319 (10) |
N1 | 0.0422 (8) | 0.0425 (8) | 0.0341 (7) | 0.0113 (6) | 0.0085 (6) | 0.0150 (6) |
N2 | 0.0382 (9) | 0.0702 (12) | 0.0546 (10) | 0.0053 (8) | 0.0056 (8) | 0.0318 (9) |
N3 | 0.0353 (7) | 0.0427 (8) | 0.0373 (7) | 0.0098 (6) | 0.0093 (6) | 0.0173 (6) |
N4 | 0.0370 (9) | 0.0545 (10) | 0.0544 (10) | 0.0121 (7) | 0.0031 (7) | 0.0140 (8) |
C1 | 0.0426 (9) | 0.0424 (9) | 0.0365 (9) | 0.0110 (7) | 0.0099 (7) | 0.0180 (8) |
C2 | 0.0392 (9) | 0.0399 (9) | 0.0364 (9) | 0.0083 (7) | 0.0077 (7) | 0.0170 (7) |
C3 | 0.0401 (9) | 0.0449 (10) | 0.0461 (10) | 0.0120 (8) | 0.0105 (8) | 0.0221 (8) |
C4 | 0.0375 (9) | 0.0518 (11) | 0.0421 (10) | 0.0035 (8) | 0.0057 (8) | 0.0247 (9) |
C5 | 0.0506 (11) | 0.0491 (11) | 0.0375 (10) | 0.0036 (9) | 0.0049 (8) | 0.0125 (8) |
C6 | 0.0546 (12) | 0.0448 (10) | 0.0449 (11) | 0.0146 (9) | 0.0101 (9) | 0.0126 (9) |
C7 | 0.0445 (10) | 0.0407 (9) | 0.0405 (9) | 0.0136 (8) | 0.0106 (8) | 0.0163 (8) |
C8 | 0.0437 (10) | 0.0432 (10) | 0.0361 (9) | 0.0120 (8) | 0.0085 (8) | 0.0100 (8) |
C9 | 0.0772 (15) | 0.0509 (12) | 0.0472 (11) | 0.0055 (11) | 0.0163 (11) | 0.0189 (10) |
C10 | 0.0839 (17) | 0.0461 (12) | 0.0584 (14) | 0.0015 (11) | 0.0138 (12) | 0.0177 (10) |
C11 | 0.0566 (13) | 0.0552 (13) | 0.0581 (13) | 0.0060 (10) | −0.0035 (10) | 0.0085 (11) |
C12 | 0.0975 (19) | 0.0607 (14) | 0.0335 (10) | 0.0089 (13) | 0.0041 (11) | 0.0126 (10) |
C13 | 0.0905 (17) | 0.0506 (12) | 0.0386 (11) | 0.0042 (11) | 0.0075 (11) | 0.0183 (9) |
C14 | 0.0362 (9) | 0.0374 (9) | 0.0378 (9) | 0.0092 (7) | 0.0079 (7) | 0.0137 (7) |
C15 | 0.0407 (9) | 0.0428 (10) | 0.0435 (10) | 0.0090 (8) | 0.0081 (8) | 0.0184 (8) |
C16 | 0.0490 (11) | 0.0638 (13) | 0.0660 (14) | 0.0014 (10) | 0.0112 (10) | 0.0393 (12) |
C17 | 0.0389 (10) | 0.0554 (12) | 0.0679 (14) | 0.0005 (9) | 0.0101 (9) | 0.0263 (11) |
C18 | 0.0362 (9) | 0.0404 (9) | 0.0444 (10) | 0.0090 (7) | 0.0030 (8) | 0.0113 (8) |
C19 | 0.0399 (9) | 0.0401 (9) | 0.0394 (9) | 0.0103 (7) | 0.0061 (7) | 0.0150 (8) |
C20 | 0.0402 (9) | 0.0421 (9) | 0.0365 (9) | 0.0115 (7) | 0.0102 (7) | 0.0182 (8) |
C21 | 0.0363 (9) | 0.0459 (10) | 0.0360 (9) | 0.0077 (7) | 0.0082 (7) | 0.0187 (8) |
C22 | 0.0410 (10) | 0.0507 (11) | 0.0502 (11) | 0.0131 (8) | 0.0155 (8) | 0.0193 (9) |
C23 | 0.0381 (10) | 0.0680 (13) | 0.0566 (12) | 0.0117 (9) | 0.0166 (9) | 0.0266 (11) |
C24 | 0.0391 (10) | 0.0646 (13) | 0.0526 (12) | −0.0010 (9) | 0.0070 (9) | 0.0258 (10) |
C25 | 0.0533 (12) | 0.0482 (11) | 0.0607 (13) | 0.0053 (9) | 0.0145 (10) | 0.0214 (10) |
C26 | 0.0451 (10) | 0.0482 (11) | 0.0525 (11) | 0.0133 (8) | 0.0164 (9) | 0.0204 (9) |
Co1—O4 | 1.906 (2) | C11—C12 | 1.501 (4) |
Co1—O1 | 1.916 (2) | C11—H11A | 0.9700 |
Co1—N1 | 1.994 (2) | C11—H11B | 0.9700 |
Co1—N3 | 1.994 (2) | C12—C13 | 1.524 (3) |
O1—C1 | 1.293 (2) | C12—H12A | 0.9700 |
O2—N2 | 1.228 (2) | C12—H12B | 0.9700 |
O3—N2 | 1.224 (2) | C13—H13A | 0.9700 |
O4—C15 | 1.297 (2) | C13—H13B | 0.9700 |
O5—N4 | 1.222 (2) | C14—C19 | 1.407 (2) |
O6—N4 | 1.226 (2) | C14—C15 | 1.426 (3) |
N1—C7 | 1.283 (2) | C14—C20 | 1.440 (2) |
N1—C8 | 1.484 (2) | C15—C16 | 1.412 (3) |
N2—C4 | 1.450 (2) | C16—C17 | 1.365 (3) |
N3—C20 | 1.286 (2) | C16—H16 | 0.9300 |
N3—C21 | 1.479 (2) | C17—C18 | 1.386 (3) |
N4—C18 | 1.462 (2) | C17—H17 | 0.9300 |
C1—C6 | 1.415 (3) | C18—C19 | 1.362 (3) |
C1—C2 | 1.430 (2) | C19—H19 | 0.9300 |
C2—C3 | 1.403 (2) | C20—H20 | 0.9300 |
C2—C7 | 1.438 (2) | C21—C22 | 1.522 (3) |
C3—C4 | 1.368 (3) | C21—C26 | 1.523 (3) |
C3—H3 | 0.9300 | C21—H21 | 0.9800 |
C4—C5 | 1.387 (3) | C22—C23 | 1.520 (3) |
C5—C6 | 1.361 (3) | C22—H22A | 0.9700 |
C5—H5 | 0.9300 | C22—H22B | 0.9700 |
C6—H6 | 0.9300 | C23—C24 | 1.512 (3) |
C7—H7 | 0.9300 | C23—H23A | 0.9700 |
C8—C13 | 1.502 (3) | C23—H23B | 0.9700 |
C8—C9 | 1.506 (3) | C24—C25 | 1.519 (3) |
C8—H8 | 0.9800 | C24—H24A | 0.9700 |
C9—C10 | 1.534 (3) | C24—H24B | 0.9700 |
C9—H9A | 0.9700 | C25—C26 | 1.523 (3) |
C9—H9B | 0.9700 | C25—H25A | 0.9700 |
C10—C11 | 1.508 (3) | C25—H25B | 0.9700 |
C10—H10A | 0.9700 | C26—H26A | 0.9700 |
C10—H10B | 0.9700 | C26—H26B | 0.9700 |
O4—Co1—O1 | 120.86 (6) | C13—C12—H12A | 109.2 |
O4—Co1—N1 | 113.14 (6) | C11—C12—H12B | 109.2 |
O1—Co1—N1 | 95.95 (6) | C13—C12—H12B | 109.2 |
O4—Co1—N3 | 95.93 (6) | H12A—C12—H12B | 107.9 |
O1—Co1—N3 | 110.11 (6) | C8—C13—C12 | 110.42 (19) |
N1—Co1—N3 | 122.81 (6) | C8—C13—H13A | 109.6 |
C1—O1—Co1 | 126.49 (12) | C12—C13—H13A | 109.6 |
C15—O4—Co1 | 126.20 (12) | C8—C13—H13B | 109.6 |
C7—N1—C8 | 116.31 (15) | C12—C13—H13B | 109.6 |
C7—N1—Co1 | 120.99 (12) | H13A—C13—H13B | 108.1 |
C8—N1—Co1 | 122.70 (11) | C19—C14—C15 | 118.97 (17) |
O3—N2—O2 | 122.99 (19) | C19—C14—C20 | 116.53 (16) |
O3—N2—C4 | 118.53 (18) | C15—C14—C20 | 124.47 (16) |
O2—N2—C4 | 118.47 (19) | O4—C15—C16 | 118.48 (18) |
C20—N3—C21 | 117.09 (15) | O4—C15—C14 | 124.18 (17) |
C20—N3—Co1 | 121.24 (13) | C16—C15—C14 | 117.33 (17) |
C21—N3—Co1 | 121.62 (11) | C17—C16—C15 | 122.6 (2) |
O5—N4—O6 | 123.86 (18) | C17—C16—H16 | 118.7 |
O5—N4—C18 | 118.59 (17) | C15—C16—H16 | 118.7 |
O6—N4—C18 | 117.55 (19) | C16—C17—C18 | 118.85 (18) |
O1—C1—C6 | 118.85 (17) | C16—C17—H17 | 120.6 |
O1—C1—C2 | 123.81 (16) | C18—C17—H17 | 120.6 |
C6—C1—C2 | 117.33 (16) | C19—C18—C17 | 121.48 (18) |
C3—C2—C1 | 118.53 (16) | C19—C18—N4 | 119.30 (18) |
C3—C2—C7 | 116.99 (16) | C17—C18—N4 | 119.22 (18) |
C1—C2—C7 | 124.47 (16) | C18—C19—C14 | 120.73 (18) |
C4—C3—C2 | 121.32 (17) | C18—C19—H19 | 119.6 |
C4—C3—H3 | 119.3 | C14—C19—H19 | 119.6 |
C2—C3—H3 | 119.3 | N3—C20—C14 | 127.42 (17) |
C3—C4—C5 | 121.05 (17) | N3—C20—H20 | 116.3 |
C3—C4—N2 | 119.02 (18) | C14—C20—H20 | 116.3 |
C5—C4—N2 | 119.92 (18) | N3—C21—C22 | 110.36 (15) |
C6—C5—C4 | 118.89 (18) | N3—C21—C26 | 110.04 (14) |
C6—C5—H5 | 120.6 | C22—C21—C26 | 111.37 (15) |
C4—C5—H5 | 120.6 | N3—C21—H21 | 108.3 |
C5—C6—C1 | 122.85 (18) | C22—C21—H21 | 108.3 |
C5—C6—H6 | 118.6 | C26—C21—H21 | 108.3 |
C1—C6—H6 | 118.6 | C23—C22—C21 | 111.09 (17) |
N1—C7—C2 | 128.08 (17) | C23—C22—H22A | 109.4 |
N1—C7—H7 | 116.0 | C21—C22—H22A | 109.4 |
C2—C7—H7 | 116.0 | C23—C22—H22B | 109.4 |
N1—C8—C13 | 111.06 (16) | C21—C22—H22B | 109.4 |
N1—C8—C9 | 110.83 (15) | H22A—C22—H22B | 108.0 |
C13—C8—C9 | 111.50 (18) | C24—C23—C22 | 110.79 (17) |
N1—C8—H8 | 107.8 | C24—C23—H23A | 109.5 |
C13—C8—H8 | 107.8 | C22—C23—H23A | 109.5 |
C9—C8—H8 | 107.8 | C24—C23—H23B | 109.5 |
C8—C9—C10 | 110.01 (18) | C22—C23—H23B | 109.5 |
C8—C9—H9A | 109.7 | H23A—C23—H23B | 108.1 |
C10—C9—H9A | 109.7 | C23—C24—C25 | 110.51 (17) |
C8—C9—H9B | 109.7 | C23—C24—H24A | 109.5 |
C10—C9—H9B | 109.7 | C25—C24—H24A | 109.5 |
H9A—C9—H9B | 108.2 | C23—C24—H24B | 109.5 |
C11—C10—C9 | 111.6 (2) | C25—C24—H24B | 109.5 |
C11—C10—H10A | 109.3 | H24A—C24—H24B | 108.1 |
C9—C10—H10A | 109.3 | C24—C25—C26 | 110.81 (17) |
C11—C10—H10B | 109.3 | C24—C25—H25A | 109.5 |
C9—C10—H10B | 109.3 | C26—C25—H25A | 109.5 |
H10A—C10—H10B | 108.0 | C24—C25—H25B | 109.5 |
C12—C11—C10 | 111.30 (19) | C26—C25—H25B | 109.5 |
C12—C11—H11A | 109.4 | H25A—C25—H25B | 108.1 |
C10—C11—H11A | 109.4 | C25—C26—C21 | 110.45 (16) |
C12—C11—H11B | 109.4 | C25—C26—H26A | 109.6 |
C10—C11—H11B | 109.4 | C21—C26—H26A | 109.6 |
H11A—C11—H11B | 108.0 | C25—C26—H26B | 109.6 |
C11—C12—C13 | 111.9 (2) | C21—C26—H26B | 109.6 |
C11—C12—H12A | 109.2 | H26A—C26—H26B | 108.1 |
Experimental details
Crystal data | |
Chemical formula | [Co(C13H15N2O3)2] |
Mr | 553.47 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 298 |
a, b, c (Å) | 10.765 (1), 11.135 (1), 12.410 (1) |
α, β, γ (°) | 113.698 (1), 104.064 (1), 95.105 (1) |
V (Å3) | 1291.84 (19) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.71 |
Crystal size (mm) | 0.20 × 0.16 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART APEX CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2000) |
Tmin, Tmax | 0.871, 0.932 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 15016, 5834, 4950 |
Rint | 0.022 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.038, 0.104, 1.03 |
No. of reflections | 5834 |
No. of parameters | 334 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.27, −0.22 |
Computer programs: SMART (Bruker, 2000), SAINT (Bruker, 2000), SAINT, SHELXTL (Bruker, 2000), SHELXTL.
Co1—O4 | 1.906 (2) | Co1—N1 | 1.994 (2) |
Co1—O1 | 1.916 (2) | Co1—N3 | 1.994 (2) |
O4—Co1—O1 | 120.86 (6) | O4—Co1—N3 | 95.93 (6) |
O4—Co1—N1 | 113.14 (6) | O1—Co1—N3 | 110.11 (6) |
O1—Co1—N1 | 95.95 (6) | N1—Co1—N3 | 122.81 (6) |
Cobalt compounds are of great interest in coordination chemistry (Billson et al., 2000; Kotera et al., 2003; Fritsky et al., 2003). As part of our investigations on non-covalent interactions in metal complexes (Chen, 2005), the new title CoII complex, (I), has been prepared and its crystal structure is presented here.
Complex (I) is a mononuclear cobalt(II) compound (Fig. 1), which is isostructural with the zinc compound bis[2-(cyclohexyliminomethyl)-4-nitrophenolato]zinc(II) (You, 2005), and structurally similar with the cobalt compound bis[4-chloro-2-(cyclohexyliminomethyl)phenolato]cobalt(II) (Li & Zhang, 2005). In (I), the Co atom is coordinated by four donor atoms from two Schiff base ligands, forming a tetrahedral geometry. The Schiff base acts as a bidentate ligand and ligates to the metal via the phenolate O and imine N atoms. All the bond lengths (Table 1) around the metal center are comparable to those in similar complexes (Fun et al., 1999; Iyere et al., 2004; Elerman et al., 1996).