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Information card for entry 2104766
Preview
| Coordinates | 2104766.cif |
|---|---|
| Structure factors | 2104766.hkl |
| Original IUCr paper | HTML |
| Formula | C26 H22 N2 S2 Zn |
|---|---|
| Calculated formula | C26 H22 N2 S2 Zn |
| SMILES | c1ccc2ccc3c4[n]([Zn]([n]1c24)(Sc1ccc(cc1)C)Sc1ccc(cc1)C)ccc3 |
| Title of publication | Charge-density analysis of the ground state of a photochromic 1,10-phenanthroline zinc(II) bis(thiolate) complex |
| Authors of publication | Scheins, Stephan; Zheng, Shao-Liang; Benedict, Jason B.; Coppens, Philip |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 3 |
| Pages of publication | 366 - 372 |
| a | 9.928 ± 0.0004 Å |
| b | 19.9226 ± 0.0008 Å |
| c | 12.01 ± 0.0005 Å |
| α | 90° |
| β | 107.924 ± 0.001° |
| γ | 90° |
| Cell volume | 2260.18 ± 0.16 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.014 |
| Weighted residual factors for all reflections included in the refinement | 0.017 |
| RFsqd | 0.019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180906 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/47. |
2104766.cif 2104766.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104766.cif 2104766.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104766.cif 2104766.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. | 2104766.cif 2104766.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104766.cif 2104766.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104766.cif 2104766.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2104766.cif 2104766.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2104766.cif |
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Users of the data should acknowledge the original authors of the
structural data.