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Information card for entry 9014240
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Coordinates | 9014240.cif |
---|---|
Original paper (by DOI) | HTML |
External links | AMCSD |
Mineral name | trabzonite |
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Formula | Ca4 H2 O11 Si3 |
Calculated formula | Ca4 H2 O11 Si3 |
Title of publication | Trabzonite, Ca4[Si3O9(OH)]OH: crystal structure, revised formula, new occurrence and relation to killalaite |
Authors of publication | Armbruster, T.; Lazic, B.; Galuskina, I. O.; Galuskin, E. V.; Gnos, E.; Marzec, K. M.; Gazeev, V. M. |
Journal of publication | Mineralogical Magazine |
Year of publication | 2012 |
Journal volume | 76 |
Journal issue | 3 |
Pages of publication | 455 - 472 |
a | 20.5805 ± 0.0017 Å |
b | 10.324 ± 0.0008 Å |
c | 9.1053 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1934.6 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 40 |
Hermann-Mauguin space group symbol | A m a 2 |
Hall space group symbol | A 2 -2a |
Residual factor for all reflections | 0.0724 |
Residual factor for significantly intense reflections | 0.0565 |
Weighted residual factors for significantly intense reflections | 0.1366 |
Weighted residual factors for all reflections included in the refinement | 0.1475 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
283658 (current) | 2023-05-10 | cod/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts using the new cod-tools scripts [1], for those AMCSD files that had Wat or O-H or OW atoms, and where declared and computed formula matches after the update. Several files were spotted manually where attached hydrogen counts will need to be updated to match the title formula. The update command was: 553 ( set -x; directory-metadata; grep ^9 formula-with-estimated-atoms-all.tsv | grep = | awk '{print $1}' | sort -u | codid2file | xargs -i bash -c 'Z=$(cifvalues --no-dataname --tag _cell_formula_units_Z {}); if [ $Z = "?" ]; then NEW_Z=$(cif_estimate_Z {}); fi; cif_guess_AMCSD_atom_types {} | (if [ $Z = "?" -a -n "$NEW_Z" ]; then cif_select --invert --tag _cell_formula_units_Z | cat - <(echo _cell_formula_units_Z $NEW_Z); else cat; fi) | cif_filter --add-cif-header {} | sponge {}; echo Updated: {}'; date ) &> update-files-with-matching-formulae.log & run in the working copy of the repo [2]. Ref.: [1] saulius@tasmanijos-velnias COD/ $ svn info ~/src/cod-tools Path: /home/saulius/src/cod-tools Working Copy Root Path: /home/saulius/src/cod-tools URL: svn://cod.ibt.lt/cif-tools/trunk Relative URL: ^/trunk Repository Root: svn://cod.ibt.lt/cif-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 9577 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 9577 Last Changed Date: 2023-05-10 16:36:19 +0300 (Wed, 10 May 2023) [2] saulius@tasmanijos-velnias cod-entries-Wat-O-H-atoms/ $ svn info Path: . Working Copy Root Path: /home/saulius/tmp URL: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp/COD/cod-entries-Wat-O-H-atoms Relative URL: ^/COD/cod-entries-Wat-O-H-atoms Repository Root: svn+ssh://saulius.grazulis.lt/home/saulius/svn-repositories/tmp Repository UUID: d3bd5daf-38a0-45fb-a3f8-6742599c9cef Revision: 580 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 580 Last Changed Date: 2023-05-06 10:43:38 +0300 (Sat, 06 May 2023) |
9014240.cif |
201816 | 2017-10-06 | cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop. |
9014240.cif |
137291 | 2015-05-24 | cif/9/01/ (antanas@echidna.ibt.lt) Merging CIF 9014240 with additional information from the original publication. |
9014240.cif |
137277 | 2015-05-23 | cif/9/01/42/ (antanas@echidna.ibt.lt) Adding journal issue for CIF 9014240. |
9014240.cif |
120115 | 2014-07-12 | Adding DOIs to range 9 structures. | 9014240.cif |
86000 | 2013-05-09 | cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD. |
9014240.cif |
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