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Information card for entry 1517767
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| Coordinates | 1517767.cif |
|---|
| Formula | C54 H68 O32 Zr7 |
|---|---|
| Calculated formula | C54 H68 O32 Zr7 |
| SMILES | [Zr]3456789%10([OH][Zr]%12%13%14%15%16%17([OH][Zr]%18%19%20%21([OH]3)([O]4%12)([O]=CO%13)(OC=[O]5)[cH]1[cH]%21[cH]%20[cH]%19[cH]%181)([O]=CO6)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]7[cH]8[cH]9[cH]%101.[Zr]3456789%10([OH][Zr]%12%13%14%15%16%17([OH][Zr]%18%19%20%21([OH]3)([O]4%12)([O]=CO%13)(OC=[O]5)[cH]1[cH]%21[cH]%20[cH]%19[cH]%181)([O]=CO6)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]7[cH]8[cH]9[cH]%101.[Zr]1234(OC=O)(OC=O)(OC=O)(OC=O)(OC=O)[cH]5[cH]1[cH]2[cH]3[cH]45.O1CCCC1.O1CCCC1 |
| Title of publication | Synthesis and Crystal Structure of [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)]2 [CpZr(O2CH)5] and [Cp3Zr3(u2-O2CH)3(u2-OH)3(u3-O)] [B(C6F5)4] |
| Authors of publication | Lars Orzechowski; Joachim Roll |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 404 |
| Pages of publication | 192 - 196 |
| a | 11.1666 ± 0.0006 Å |
| b | 25.646 ± 0.0012 Å |
| c | 11.1679 ± 0.0006 Å |
| α | 90° |
| β | 99.532 ± 0.002° |
| γ | 90° |
| Cell volume | 3154.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 101 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0197 |
| Residual factor for significantly intense reflections | 0.0191 |
| Weighted residual factors for significantly intense reflections | 0.0415 |
| Weighted residual factors for all reflections included in the refinement | 0.0417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517767.cif |
| 123877 | 2014-09-16 | cif/ Adding structures of 1517767 via cif-deposit CGI script. |
1517767.cif |
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Users of the data should acknowledge the original authors of the
structural data.