Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4309121
Preview
| Coordinates | 4309121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H72 Cu3 F6 Mo4 N24 O12 |
|---|---|
| Calculated formula | C60 H72 Cu3 F6 Mo4 N24 O12 |
| SMILES | c1[n]([Cu]([n]2cc(N)ccc2)([n]2cccc(c2)N)[n]2cccc(N)c2)cccc1N.[F]1[Mo]2(=O)([F][Mo]1([F]2)(=O)(=O)=O)(=O)=O.c1ccc(c[n]1[Cu]([n]1cccc(N)c1)([n]1cccc(c1)N)[n]1cccc(N)c1)N.c1ccc(c[n]1[Cu]([n]1cccc(N)c1)([n]1cccc(c1)N)[n]1cccc(N)c1)N.[F]1[Mo]2([F][Mo]1([F]2)(=O)(=O)=O)(=O)(=O)=O |
| Title of publication | Synthesis and Characterization of the Face-Sharing Bioctahedral [Mo2O6F3]3- Anion |
| Authors of publication | Janet E. Kirsch; Heather K. Izumi; Charlotte L. Stern; Kenneth R. Poeppelmeier |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4586 - 4593 |
| a | 13.8811 ± 0.0009 Å |
| b | 13.8811 ± 0.0009 Å |
| c | 31.783 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5303.6 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179129 (current) | 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 4/30/91. |
4309121.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309121.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309121.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309121.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.