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Information card for entry 7015046
Preview
| Coordinates | 7015046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H6 As2 Fe4 O12 Se |
|---|---|
| Calculated formula | C14 H6 As2 Fe4 O12 Se |
| SMILES | [Se]12[As]3([Fe]45([As]6([Fe]34(C#[O])(C#[O])C#[O])([Fe]315([Fe]26(C3=O)(C#[O])(C#[O])C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])C#[O])C |
| Title of publication | Dimerization of pentanuclear clusters [Fe(3)Q(AsMe)(CO)(9)] (Q = Se, Te) as a conversion pathway to novel cubane-like aggregates. |
| Authors of publication | Pushkarevsky, Nikolay A.; Konchenko, Sergey N.; Zabel, Manfred; Bodensteiner, Michael; Scheer, Manfred |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 2067 - 2074 |
| a | 9.9663 ± 0.0004 Å |
| b | 10.5051 ± 0.0004 Å |
| c | 10.6381 ± 0.0005 Å |
| α | 85.208 ± 0.004° |
| β | 85.591 ± 0.004° |
| γ | 79.623 ± 0.004° |
| Cell volume | 1089.56 ± 0.08 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179854 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/50. |
7015046.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7015046.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015046.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015046.cif |
| 14917 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7015040, 7015041, 7015042, 7015043, 7015044, 7015045, 7015046, 7015047 via cif-deposit CGI script. |
7015046.cif |
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