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Information card for entry 4305025
Preview
| Coordinates | 4305025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H74 Cl7 Gd N12 Ni2 O20 P2 S2 |
|---|---|
| Calculated formula | C58 H74 Cl7 Gd N12 Ni2 O20 P2 S2 |
| SMILES | CN1[N]2=Cc3c(c(ccc3)OC)[O]3[Gd]456([O]7c8c(C=[N]9N(P1(N([N]1=Cc%10c([O]4[Ni]23791)c(OC)ccc%10)C)=S)C)cccc8OC)[O]1c2c(C=[N]3N(C)P4(N([N]7=Cc8c([O]6[Ni]6137[N](N4C)=Cc1c([O]56)c(OC)ccc1)c(OC)ccc8)C)=S)cccc2OC.[O-]Cl(=O)(=O)=O.OC.C(Cl)(Cl)Cl.O.OC.C(Cl)(Cl)Cl.O |
| Title of publication | Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3= (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes to Single-Molecule Magnet Behavior |
| Authors of publication | Vadapalli Chandrasekhar; Balasubramanian Murugesa Pandian; Ramamoorthy Boomishankar; Alexander Steiner; Jagadese J. Vittal; Ahmad Houri; Rodolphe Clérac |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 4918 - 4929 |
| a | 20.818 ± 0.005 Å |
| b | 11.71 ± 0.005 Å |
| c | 17.861 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 120.9 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 3736 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189754 (current) | 2017-01-03 | cif/4/30/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries, 4305019, 4305020, 4305021, 4305022, 4305023, 4305024, 4305025, 4305026, 4305027, 4305028, 4305029. |
4305025.cif |
| 179088 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/50. |
4305025.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305025.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305025.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4305025.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4305025.cif |
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