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Information card for entry 2104742
Preview
| Coordinates | 2104742.cif |
|---|---|
| Original IUCr paper | HTML |
| Mineral name | Chalcopyrite |
|---|---|
| Formula | Cu Fe S2 |
| Calculated formula | Cu Fe S2 |
| Title of publication | Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~) |
| Authors of publication | Elliot, Alexander Dean |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 3 |
| Pages of publication | 271 - 279 |
| a | 5.2888 ± 0.0004 Å |
| b | 5.2888 ± 0.0004 Å |
| c | 10.4221 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 291.52 ± 0.05 Å3 |
| Number of distinct elements | 3 |
| Space group number | 122 |
| Hermann-Mauguin space group symbol | I -4 2 d |
| Hall space group symbol | I -4 2bw |
| Residual factor R(I) for significantly intense reflections | 0.01587 |
| Method of determination | powder diffraction |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191079 (current) | 2017-01-29 | cif/2/10/47/ (antanas@kurmis) Moving _atom_site_aniso_U_* data items from the _atom_site loop to the _atom_site_aniso loop and adding the _atom_site_aniso_label data item in entries 2104736, 2104737, 2104742, 2104743, 2104744, 2104745, 2104746, 2104747, 2104748, 2104753, 2104754, 2104755, 2104756, 2104757. |
2104742.cif |
| 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. |
2104742.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104742.cif |
| 77586 | 2013-03-28 | cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ | cif_filter --add-cif-header $C \ | sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013) |
2104742.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104742.cif |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2104742.cif |
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Users of the data should acknowledge the original authors of the
structural data.