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Information card for entry 2230544
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| Coordinates | 2230544.cif |
|---|---|
| Structure factors | 2230544.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato- κ<i>N</i>)cadmium |
|---|---|
| Formula | C26 H16 Cd N6 S2 |
| Calculated formula | C26 H16 Cd N6 S2 |
| SMILES | c1ccc2ccc3ccc[n]4[Cd]5([n]1c2c34)([n]1cccc2ccc3ccc[n]5c3c12)(N=C=S)N=C=S |
| Title of publication | Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(thiocyanato-κ<i>N</i>)cadmium |
| Authors of publication | Vallejo, Daniel; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m704 - m705 |
| a | 13.5295 ± 0.0002 Å |
| b | 9.91538 ± 0.00018 Å |
| c | 17.5297 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2351.61 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05. |
2230544.cif 2230544.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230544.cif 2230544.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230544.cif 2230544.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. | 2230544.cif 2230544.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230544.cif 2230544.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230544.cif 2230544.hkl |
| 22539 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230544 via cif-deposit CGI script. |
2230544.cif |
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