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Information card for entry 2017796
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| Coordinates | 2017796.cif |
|---|---|
| Structure factors | 2017796.hkl |
| Original IUCr paper | HTML |
| Chemical name | dodeca-μ~2~-benzoato-tetrabenzoatotetra-μ~4~-oxido-octachromium(III) acetonitrile tetrasolvate dihydrate |
|---|---|
| Formula | C120 H92 Cr8 N4 O38 |
| Calculated formula | C120 H92 Cr8 N4 O38 |
| Title of publication | [Cr~8~(PhCO~2~)~16~O~4~]·4CH~3~CN·2H~2~O: structural origin of magnetic anisotropy in a molecular spin cluster |
| Authors of publication | Fielden, John; Ellern, Arkady; Kögerler, Paul |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m253 - m256 |
| a | 23.406 ± 0.005 Å |
| b | 18.97 ± 0.004 Å |
| c | 27.592 ± 0.006 Å |
| α | 90° |
| β | 94.73 ± 0.004° |
| γ | 90° |
| Cell volume | 12209 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017796.cif 2017796.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017796.cif 2017796.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017796.cif 2017796.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017796.cif 2017796.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017796.cif 2017796.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017796.cif 2017796.hkl |
| 4104 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017796 via cif-deposit CGI script. |
2017796.cif |
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Users of the data should acknowledge the original authors of the
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