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Information card for entry 1505104
Preview
| Coordinates | 1505104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TPA-Silicalite-1 |
|---|---|
| Chemical name | catena-(octatetraconta-oxa-tricosa-silicon tetra-n-propyl-ammonium hydroxide) |
| Formula | C12 H29 N O49 Si24 |
| Calculated formula | C12 N O49 Si24 |
| Title of publication | Preparation and morphology of pyramidal MFI single-crystal segments. |
| Authors of publication | Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 48 |
| Pages of publication | 13538 - 13543 |
| a | 20.0578 ± 0.0004 Å |
| b | 19.9466 ± 0.0004 Å |
| c | 13.407 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5363.94 ± 0.19 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1166 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1826 |
| Weighted residual factors for all reflections included in the refinement | 0.2308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 1.54188 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505104.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1505104.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1505104.cif |
| 45344 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505104 via cif-deposit CGI script. |
1505104.cif |
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Users of the data should acknowledge the original authors of the
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