| Literature DB >> 21202506 |
Sheng Li, Shou-Bin Wang, Kun Tang, Yuan-Fang Ma.
Abstract
The title compound, [Co(C(10)H(12)NO)(3)], was synthesized from cobalt(III) fluoride and 2-(propyl-imino-meth-yl)phenol in refluxing methanol. The Co(III) ion is hexa-coordinated by three N and three O atoms from three bidentate Schiff base ligands in an octa-hedral geometry.Entities:
Year: 2008 PMID: 21202506 PMCID: PMC2961544 DOI: 10.1107/S1600536808014074
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| [Co(C10H12N1O1)3] | |
| Tetragonal, | |
| Hall symbol: -I 4ad | Mo |
| Cell parameters from 5133 reflections | |
| θ = 1.2–25.3º | |
| µ = 0.63 mm−1 | |
| α = 90º | |
| β = 90º | Block, red |
| γ = 90º | 0.43 × 0.28 × 0.22 mm |
| Bruker APEXII CCD diffractometer | 5133 independent reflections |
| Radiation source: fine-focus sealed tube | 3104 reflections with |
| Monochromator: graphite | |
| θmax = 25.3º | |
| φ and ω scans | θmin = 1.2º |
| Absorption correction: multi-scan(SADABS; Bruker, 2001) | |
| 41404 measured reflections |
| Refinement on | Secondary atom site location: difference Fourier map |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| H-atom parameters constrained | |
| | |
| (Δ/σ)max < 0.001 | |
| 5133 reflections | Δρmax = 0.29 e Å−3 |
| 337 parameters | Δρmin = −0.22 e Å−3 |
| Primary atom site location: structure-invariant direct methods | Extinction correction: none |
| 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 |
| Co1 | 0.226327 (19) | 0.48151 (2) | 0.006993 (12) | 0.05600 (15) | |
| C1 | 0.12898 (15) | 0.41326 (14) | 0.06122 (9) | 0.0523 (7) | |
| C2 | 0.06948 (15) | 0.37334 (14) | 0.06292 (10) | 0.0618 (8) | |
| H2 | 0.0562 | 0.3490 | 0.0376 | 0.074* | |
| C3 | 0.03038 (16) | 0.36939 (16) | 0.10098 (12) | 0.0729 (9) | |
| H3 | −0.0090 | 0.3429 | 0.1010 | 0.087* | |
| C4 | 0.04897 (19) | 0.40445 (17) | 0.13924 (11) | 0.0760 (10) | |
| H4 | 0.0220 | 0.4019 | 0.1648 | 0.091* | |
| C5 | 0.10674 (18) | 0.44248 (16) | 0.13916 (9) | 0.0674 (8) | |
| H5 | 0.1200 | 0.4648 | 0.1652 | 0.081* | |
| C6 | 0.14739 (15) | 0.44903 (14) | 0.10029 (9) | 0.0547 (7) | |
| C7 | 0.20795 (17) | 0.48916 (16) | 0.10226 (10) | 0.0664 (9) | |
| H7 | 0.2225 | 0.5026 | 0.1305 | 0.080* | |
| C8 | 0.3095 (2) | 0.5453 (3) | 0.07921 (14) | 0.1220 (15) | |
| H8A | 0.3371 | 0.5142 | 0.0968 | 0.146* | |
| H8B | 0.3331 | 0.5516 | 0.0510 | 0.146* | |
| C9 | 0.3108 (3) | 0.6025 (3) | 0.0992 (2) | 0.1486 (18) | |
| H9A | 0.2888 | 0.5968 | 0.1281 | 0.235* | |
| H9B | 0.2832 | 0.6343 | 0.0821 | 0.235* | |
| C10 | 0.3811 (2) | 0.6360 (2) | 0.10728 (15) | 0.1317 (16) | |
| H10A | 0.4146 | 0.6011 | 0.1124 | 0.198* | |
| H10B | 0.3786 | 0.6653 | 0.1330 | 0.198* | |
| H10C | 0.3937 | 0.6623 | 0.0815 | 0.198* | |
| C11 | 0.34024 (18) | 0.54969 (19) | −0.03344 (10) | 0.0704 (9) | |
| C12 | 0.36719 (19) | 0.6075 (2) | −0.05589 (12) | 0.0967 (12) | |
| H12 | 0.3405 | 0.6465 | −0.0588 | 0.116* | |
| C13 | 0.4318 (2) | 0.6068 (3) | −0.07339 (13) | 0.1169 (15) | |
| H13 | 0.4482 | 0.6453 | −0.0881 | 0.140* | |
| C14 | 0.4726 (2) | 0.5506 (3) | −0.06963 (14) | 0.1170 (16) | |
| H14 | 0.5162 | 0.5507 | −0.0819 | 0.140* | |
| C15 | 0.44864 (19) | 0.4935 (3) | −0.04758 (13) | 0.1026 (13) | |
| H15 | 0.4767 | 0.4554 | −0.0448 | 0.123* | |
| C16 | 0.38243 (17) | 0.4920 (2) | −0.02915 (11) | 0.0738 (9) | |
| C17 | 0.36155 (18) | 0.43177 (19) | −0.00564 (10) | 0.0754 (10) | |
| H17 | 0.3944 | 0.3979 | −0.0025 | 0.090* | |
| C18 | 0.29465 (17) | 0.35230 (18) | 0.03437 (11) | 0.0838 (10) | |
| H18A | 0.2667 | 0.3585 | 0.0609 | 0.101* | |
| H18B | 0.3391 | 0.3361 | 0.0440 | 0.101* | |
| C19 | 0.2619 (2) | 0.29876 (19) | 0.00453 (14) | 0.1015 (12) | |
| H19A | 0.2542 | 0.2580 | 0.0222 | 0.122* | |
| H19B | 0.2176 | 0.3156 | −0.0050 | 0.122* | |
| C20 | 0.3010 (2) | 0.2796 (2) | −0.03554 (17) | 0.1486 (18) | |
| H20A | 0.3096 | 0.3195 | −0.0533 | 0.223* | |
| H20B | 0.2753 | 0.2472 | −0.0528 | 0.223* | |
| H20C | 0.3436 | 0.2595 | −0.0267 | 0.223* | |
| C21 | 0.15472 (16) | 0.43302 (15) | −0.06742 (9) | 0.0538 (7) | |
| C22 | 0.14576 (18) | 0.37797 (15) | −0.09769 (10) | 0.0669 (9) | |
| H22 | 0.1829 | 0.3508 | −0.1053 | 0.080* | |
| C23 | 0.0827 (2) | 0.36426 (17) | −0.11598 (10) | 0.0717 (9) | |
| H23 | 0.0781 | 0.3272 | −0.1352 | 0.086* | |
| C24 | 0.02697 (18) | 0.40319 (16) | −0.10686 (10) | 0.0719 (9) | |
| H24 | −0.0149 | 0.3937 | −0.1202 | 0.086* | |
| C25 | 0.03369 (16) | 0.45678 (16) | −0.07764 (10) | 0.0674 (9) | |
| H25 | −0.0041 | 0.4838 | −0.0713 | 0.081* | |
| C26 | 0.09572 (16) | 0.47160 (14) | −0.05731 (9) | 0.0554 (7) | |
| C27 | 0.09995 (15) | 0.52896 (15) | −0.02763 (10) | 0.0632 (8) | |
| H27 | 0.0636 | 0.5595 | −0.0284 | 0.076* | |
| C28 | 0.14549 (16) | 0.60718 (16) | 0.02585 (11) | 0.0804 (10) | |
| H28A | 0.1896 | 0.6293 | 0.0232 | 0.096* | |
| H28B | 0.1396 | 0.5952 | 0.0571 | 0.096* | |
| C29 | 0.09207 (19) | 0.65893 (16) | 0.01440 (11) | 0.0851 (10) | |
| H29A | 0.0471 | 0.6390 | 0.0182 | 0.102* | |
| H29B | 0.0970 | 0.6726 | −0.0167 | 0.102* | |
| C30 | 0.0990 (2) | 0.72063 (16) | 0.04423 (12) | 0.0996 (12) | |
| H30A | 0.0863 | 0.7087 | 0.0743 | 0.149* | |
| H30B | 0.0696 | 0.7563 | 0.0335 | 0.149* | |
| H30C | 0.1455 | 0.7362 | 0.0439 | 0.149* | |
| N1 | 0.24463 (13) | 0.50871 (13) | 0.06881 (8) | 0.0667 (7) | |
| N2 | 0.30289 (13) | 0.41897 (13) | 0.01157 (8) | 0.0649 (7) | |
| N3 | 0.14848 (12) | 0.54281 (12) | −0.00012 (8) | 0.0595 (6) | |
| O1 | 0.16488 (9) | 0.41360 (9) | 0.02443 (6) | 0.0589 (5) | |
| O2 | 0.27882 (10) | 0.55441 (10) | −0.01683 (7) | 0.0712 (6) | |
| O3 | 0.21526 (10) | 0.44676 (10) | −0.05193 (6) | 0.0622 (5) |
| Co1 | 0.0519 (3) | 0.0672 (3) | 0.0489 (2) | 0.0033 (2) | −0.00188 (19) | 0.0004 (2) |
| C1 | 0.058 (2) | 0.0494 (18) | 0.0493 (18) | 0.0086 (15) | −0.0039 (15) | 0.0060 (14) |
| C2 | 0.065 (2) | 0.060 (2) | 0.060 (2) | 0.0047 (17) | −0.0069 (17) | 0.0039 (16) |
| C3 | 0.062 (2) | 0.076 (2) | 0.080 (2) | −0.0011 (18) | 0.0054 (19) | 0.020 (2) |
| C4 | 0.087 (3) | 0.082 (3) | 0.059 (2) | 0.004 (2) | 0.012 (2) | 0.0108 (19) |
| C5 | 0.087 (3) | 0.069 (2) | 0.0460 (19) | 0.009 (2) | −0.0033 (18) | 0.0024 (15) |
| C6 | 0.064 (2) | 0.0570 (19) | 0.0434 (17) | 0.0091 (16) | −0.0052 (15) | 0.0019 (14) |
| C7 | 0.077 (2) | 0.076 (2) | 0.0454 (18) | 0.0046 (19) | −0.0104 (17) | −0.0060 (17) |
| C8 | 0.127 (4) | 0.149 (4) | 0.089 (3) | −0.038 (3) | 0.005 (3) | −0.034 (3) |
| C9 | 0.145 (4) | 0.137 (4) | 0.164 (5) | 0.003 (3) | 0.043 (4) | −0.037 (3) |
| C10 | 0.123 (4) | 0.114 (3) | 0.158 (4) | −0.065 (3) | −0.028 (3) | 0.001 (3) |
| C11 | 0.057 (2) | 0.093 (3) | 0.061 (2) | −0.010 (2) | −0.0089 (18) | 0.0071 (19) |
| C12 | 0.067 (3) | 0.124 (3) | 0.099 (3) | −0.012 (2) | −0.004 (2) | 0.030 (2) |
| C13 | 0.075 (3) | 0.169 (5) | 0.107 (3) | −0.030 (3) | −0.002 (3) | 0.050 (3) |
| C14 | 0.065 (3) | 0.183 (5) | 0.103 (3) | −0.014 (3) | 0.017 (2) | 0.025 (3) |
| C15 | 0.060 (3) | 0.155 (4) | 0.093 (3) | 0.005 (3) | −0.002 (2) | −0.005 (3) |
| C16 | 0.052 (2) | 0.108 (3) | 0.062 (2) | 0.002 (2) | −0.0023 (17) | −0.001 (2) |
| C17 | 0.064 (2) | 0.095 (3) | 0.067 (2) | 0.021 (2) | −0.0136 (19) | −0.001 (2) |
| C18 | 0.079 (2) | 0.090 (3) | 0.082 (2) | 0.021 (2) | −0.0080 (19) | 0.019 (2) |
| C19 | 0.107 (3) | 0.075 (3) | 0.122 (3) | 0.013 (2) | −0.001 (3) | −0.002 (2) |
| C20 | 0.145 (4) | 0.137 (4) | 0.164 (5) | 0.003 (3) | 0.043 (4) | −0.037 (3) |
| C21 | 0.066 (2) | 0.0570 (19) | 0.0383 (16) | 0.0073 (17) | −0.0011 (15) | 0.0092 (14) |
| C22 | 0.089 (3) | 0.063 (2) | 0.0491 (18) | 0.0159 (19) | 0.0059 (18) | 0.0077 (16) |
| C23 | 0.103 (3) | 0.060 (2) | 0.0524 (19) | −0.006 (2) | −0.012 (2) | −0.0017 (15) |
| C24 | 0.086 (3) | 0.067 (2) | 0.063 (2) | −0.006 (2) | −0.0177 (18) | 0.0015 (18) |
| C25 | 0.069 (2) | 0.065 (2) | 0.069 (2) | 0.0059 (17) | −0.0114 (17) | 0.0030 (18) |
| C26 | 0.063 (2) | 0.0517 (18) | 0.0515 (18) | 0.0050 (16) | −0.0064 (15) | 0.0026 (15) |
| C27 | 0.057 (2) | 0.063 (2) | 0.069 (2) | 0.0084 (16) | −0.0028 (17) | −0.0052 (17) |
| C28 | 0.072 (2) | 0.080 (2) | 0.090 (2) | 0.006 (2) | −0.0137 (19) | −0.023 (2) |
| C29 | 0.102 (3) | 0.070 (2) | 0.084 (2) | 0.005 (2) | 0.005 (2) | −0.0036 (19) |
| C30 | 0.125 (3) | 0.063 (2) | 0.110 (3) | 0.003 (2) | 0.007 (2) | −0.019 (2) |
| N1 | 0.0612 (17) | 0.0784 (19) | 0.0604 (17) | −0.0057 (14) | −0.0059 (14) | −0.0099 (14) |
| N2 | 0.0602 (17) | 0.0818 (19) | 0.0527 (15) | 0.0094 (15) | −0.0065 (13) | 0.0049 (14) |
| N3 | 0.0533 (15) | 0.0673 (17) | 0.0578 (16) | 0.0018 (13) | −0.0015 (12) | −0.0110 (13) |
| O1 | 0.0628 (13) | 0.0681 (13) | 0.0459 (11) | −0.0031 (10) | 0.0027 (10) | −0.0061 (10) |
| O2 | 0.0530 (13) | 0.0765 (14) | 0.0840 (15) | 0.0001 (11) | 0.0039 (11) | 0.0079 (12) |
| O3 | 0.0566 (13) | 0.0831 (14) | 0.0468 (12) | 0.0152 (11) | 0.0020 (10) | 0.0057 (10) |
| Co1—O1 | 1.8681 (19) | C15—C16 | 1.409 (4) |
| Co1—O2 | 1.898 (2) | C15—H15 | 0.930 |
| Co1—O3 | 1.8999 (19) | C16—C17 | 1.432 (4) |
| Co1—N2 | 1.941 (2) | C17—N2 | 1.283 (4) |
| Co1—N3 | 1.952 (2) | C17—H17 | 0.930 |
| Co1—N1 | 1.955 (2) | C18—N2 | 1.482 (4) |
| C1—O1 | 1.305 (3) | C18—C19 | 1.519 (4) |
| C1—C2 | 1.405 (4) | C18—H18A | 0.970 |
| C1—C6 | 1.409 (4) | C18—H18B | 0.970 |
| C2—C3 | 1.373 (4) | C19—C20 | 1.470 (5) |
| C2—H2 | 0.930 | C19—H19A | 0.970 |
| C3—C4 | 1.383 (4) | C19—H19B | 0.970 |
| C3—H3 | 0.930 | C20—H20A | 0.960 |
| C4—C5 | 1.355 (4) | C20—H20B | 0.960 |
| C4—H4 | 0.930 | C20—H20C | 0.960 |
| C5—C6 | 1.414 (4) | C21—O3 | 1.301 (3) |
| C5—H5 | 0.930 | C21—C22 | 1.418 (4) |
| C6—C7 | 1.424 (4) | C21—C26 | 1.414 (4) |
| C7—N1 | 1.289 (3) | C22—C23 | 1.377 (4) |
| C7—H7 | 0.930 | C22—H22 | 0.930 |
| C8—C9 | 1.271 (5) | C23—C24 | 1.359 (4) |
| C8—N1 | 1.492 (4) | C23—H23 | 0.930 |
| C8—H8A | 0.970 | C24—C25 | 1.372 (4) |
| C8—H8B | 0.970 | C24—H24 | 0.930 |
| C9—C10 | 1.544 (6) | C25—C26 | 1.389 (4) |
| C9—H9A | 0.970 | C25—H25 | 0.930 |
| C9—H9B | 0.970 | C26—C27 | 1.434 (4) |
| C10—H10A | 0.960 | C27—N3 | 1.286 (3) |
| C10—H10B | 0.960 | C27—H27 | 0.930 |
| C10—H10C | 0.960 | C28—N3 | 1.482 (3) |
| C11—O2 | 1.305 (3) | C28—C29 | 1.497 (4) |
| C11—C12 | 1.418 (4) | C28—H28A | 0.970 |
| C11—C16 | 1.407 (4) | C28—H28B | 0.970 |
| C12—C13 | 1.369 (5) | C29—C30 | 1.508 (4) |
| C12—H12 | 0.930 | C29—H29A | 0.970 |
| C13—C14 | 1.366 (5) | C29—H29B | 0.970 |
| C13—H13 | 0.930 | C30—H30A | 0.960 |
| C14—C15 | 1.380 (5) | C30—H30B | 0.960 |
| C14—H14 | 0.930 | C30—H30C | 0.960 |
| O1—Co1—O2 | 171.62 (8) | N2—C17—C16 | 127.8 (3) |
| O1—Co1—O3 | 85.97 (8) | N2—C17—H17 | 116.1 |
| O2—Co1—O3 | 89.08 (9) | C16—C17—H17 | 116.1 |
| O1—Co1—N2 | 91.64 (10) | N2—C18—C19 | 112.6 (3) |
| O2—Co1—N2 | 94.74 (10) | N2—C18—H18A | 109.1 |
| O3—Co1—N2 | 85.83 (9) | C19—C18—H18A | 109.1 |
| O1—Co1—N3 | 88.00 (9) | N2—C18—H18B | 109.1 |
| O2—Co1—N3 | 85.39 (9) | C19—C18—H18B | 109.1 |
| O3—Co1—N3 | 91.74 (9) | H18A—C18—H18B | 107.8 |
| N2—Co1—N3 | 177.56 (10) | C20—C19—C18 | 115.7 (3) |
| O1—Co1—N1 | 92.80 (10) | C20—C19—H19A | 108.3 |
| O2—Co1—N1 | 92.85 (10) | C18—C19—H19A | 108.3 |
| O3—Co1—N1 | 173.60 (9) | C20—C19—H19B | 108.4 |
| N2—Co1—N1 | 87.93 (10) | C18—C19—H19B | 108.4 |
| N3—Co1—N1 | 94.50 (10) | H19A—C19—H19B | 107.4 |
| O1—C1—C2 | 118.7 (3) | C19—C20—H20A | 109.5 |
| O1—C1—C6 | 123.9 (3) | C19—C20—H20B | 109.5 |
| C2—C1—C6 | 117.4 (3) | H20A—C20—H20B | 109.5 |
| C3—C2—C1 | 121.6 (3) | C19—C20—H20C | 109.5 |
| C3—C2—H2 | 119.2 | H20A—C20—H20C | 109.5 |
| C1—C2—H2 | 119.2 | H20B—C20—H20C | 109.5 |
| C4—C3—C2 | 120.7 (3) | O3—C21—C22 | 119.8 (3) |
| C4—C3—H3 | 119.7 | O3—C21—C26 | 124.0 (3) |
| C2—C3—H3 | 119.7 | C22—C21—C26 | 116.2 (3) |
| C5—C4—C3 | 119.5 (3) | C23—C22—C21 | 120.8 (3) |
| C5—C4—H4 | 120.3 | C23—C22—H22 | 119.6 |
| C3—C4—H4 | 120.3 | C21—C22—H22 | 119.6 |
| C4—C5—C6 | 121.5 (3) | C24—C23—C22 | 122.1 (3) |
| C4—C5—H5 | 119.3 | C24—C23—H23 | 119.0 |
| C6—C5—H5 | 119.3 | C22—C23—H23 | 118.9 |
| C5—C6—C1 | 119.4 (3) | C25—C24—C23 | 118.7 (3) |
| C5—C6—C7 | 119.0 (3) | C25—C24—H24 | 120.7 |
| C1—C6—C7 | 121.5 (3) | C23—C24—H24 | 120.7 |
| N1—C7—C6 | 126.6 (3) | C24—C25—C26 | 121.5 (3) |
| N1—C7—H7 | 116.7 | C24—C25—H25 | 119.3 |
| C6—C7—H7 | 116.7 | C26—C25—H25 | 119.3 |
| C9—C8—N1 | 122.6 (5) | C25—C26—C21 | 120.7 (3) |
| C9—C8—H8A | 106.7 | C25—C26—C27 | 119.0 (3) |
| N1—C8—H8A | 106.7 | C21—C26—C27 | 120.3 (3) |
| C9—C8—H8B | 106.7 | N3—C27—C26 | 127.1 (3) |
| N1—C8—H8B | 106.7 | N3—C27—H27 | 116.4 |
| H8A—C8—H8B | 106.6 | C26—C27—H27 | 116.4 |
| C8—C9—C10 | 117.7 (5) | N3—C28—C29 | 119.0 (3) |
| C8—C9—H9A | 107.9 | N3—C28—H28A | 107.6 |
| C10—C9—H9A | 107.9 | C29—C28—H28A | 107.6 |
| C8—C9—H9B | 107.9 | N3—C28—H28B | 107.6 |
| C10—C9—H9B | 107.9 | C29—C28—H28B | 107.6 |
| H9A—C9—H9B | 107.2 | H28A—C28—H28B | 107.0 |
| C9—C10—H10A | 109.5 | C28—C29—C30 | 110.2 (3) |
| C9—C10—H10B | 109.5 | C28—C29—H29A | 109.6 |
| H10A—C10—H10B | 109.5 | C30—C29—H29A | 109.6 |
| C9—C10—H10C | 109.5 | C28—C29—H29B | 109.6 |
| H10A—C10—H10C | 109.5 | C30—C29—H29B | 109.6 |
| H10B—C10—H10C | 109.5 | H29A—C29—H29B | 108.1 |
| O2—C11—C12 | 117.8 (3) | C29—C30—H30A | 109.5 |
| O2—C11—C16 | 124.4 (3) | C29—C30—H30B | 109.5 |
| C12—C11—C16 | 117.8 (3) | H30A—C30—H30B | 109.5 |
| C13—C12—C11 | 121.1 (4) | C29—C30—H30C | 109.5 |
| C13—C12—H12 | 119.4 | H30A—C30—H30C | 109.5 |
| C11—C12—H12 | 119.4 | H30B—C30—H30C | 109.5 |
| C14—C13—C12 | 121.1 (4) | C7—N1—C8 | 117.1 (3) |
| C14—C13—H13 | 119.4 | C7—N1—Co1 | 123.3 (2) |
| C12—C13—H13 | 119.4 | C8—N1—Co1 | 118.9 (2) |
| C15—C14—C13 | 119.6 (4) | C17—N2—C18 | 117.0 (3) |
| C15—C14—H14 | 120.2 | C17—N2—Co1 | 122.7 (2) |
| C13—C14—H14 | 120.2 | C18—N2—Co1 | 120.3 (2) |
| C14—C15—C16 | 121.1 (4) | C27—N3—C28 | 119.0 (2) |
| C14—C15—H15 | 119.4 | C27—N3—Co1 | 121.2 (2) |
| C16—C15—H15 | 119.4 | C28—N3—Co1 | 119.82 (19) |
| C15—C16—C11 | 119.2 (4) | C1—O1—Co1 | 125.85 (17) |
| C15—C16—C17 | 118.2 (4) | C11—O2—Co1 | 126.1 (2) |
| C11—C16—C17 | 122.6 (3) | C21—O3—Co1 | 120.51 (17) |