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Information card for entry 4340638
Preview
| Coordinates | 4340638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C81 H120 Cl Ho3 N6 Ni3 O30.5 |
|---|---|
| Calculated formula | C81 H120 Cl Ho3 N6 Ni3 O30.5 |
| SMILES | C1c2cc(cc3c2[O]2[Ho]45678([O]3C)[O](C)c3cc(cc9c3[O]4[Ni]34%10%11[N](C9)(CC[N]3(C)C)Cc3cc(cc9c3[O]%11[Ho]3%11%12([OH]54)([O]6[Ho]456%13%14([O]%15c%16c(C[N]%17%18Cc%19cc(cc([O]3C)c%19[O]%11[Ni]%15%18([N](CC%17)(C)C)([OH]%12%13)[O]=C(O%14)C(C)(C)C)C)cc(cc%16[O]4C)C)[O](C)c3cc(cc4c3[O]5[Ni]32([N]1(C4)CC[N]3(C)C)([OH]76)[O]=C(O8)C(C)(C)C)C)(OC(=[O]%10)C(C)(C)C)[O]9C)C)C)C.[O-]Cl(=O)(=O)=O.O.O.O.O.O |
| Title of publication | Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo- and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium Analogue. |
| Authors of publication | Goura, Joydeb; Guillaume, Rogez; Rivière, Eric; Chandrasekhar, Vadapalli |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 15 |
| Pages of publication | 7815 |
| a | 25.066 ± 0.005 Å |
| b | 25.066 ± 0.005 Å |
| c | 22.972 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 120 ± 0.005° |
| Cell volume | 12500 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4340638.cif |
| 179509 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340638.cif |
| 121106 | 2014-08-04 | cif/ Adding structures of 4340635, 4340636, 4340637, 4340638, 4340639 via cif-deposit CGI script. |
4340638.cif |
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Users of the data should acknowledge the original authors of the
structural data.