Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 9011034
Preview
| Coordinates | 9011034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD; ChemSpider |
| Common name | Calcium |
|---|---|
| Mineral name | Calcium |
| Formula | Ca |
| Calculated formula | Ca |
| SMILES | [Ca] |
| Title of publication | Coefficients of thermal expansion for face-centered cubic and body-centered cubic calcium Sample: at T = 467 C |
| Authors of publication | Bernstein, B. T.; Smith, J. F. |
| Journal of publication | Acta Crystallographica |
| Year of publication | 1959 |
| Journal volume | 12 |
| Pages of publication | 419 - 420 |
| a | 4.48 Å |
| b | 4.48 Å |
| c | 4.48 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 89.915 Å3 |
| Ambient diffraction temperature | 740.15 K |
| Number of distinct elements | 1 |
| Space group number | 229 |
| Hermann-Mauguin space group symbol | I m -3 m |
| Hall space group symbol | -I 4 2 3 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291792 (current) | 2024-05-09 | Inserting Z values into entries of 9 range, mostly missing. |
9011034.cif |
| 282067 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding AMCSD ID to the '_cod_related_entry_' data loop. |
9011034.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
9011034.cif |
| 202019 | 2017-10-14 | cif/ Marking COD entries in range 9 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
9011034.cif |
| 176725 | 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 9. |
9011034.cif |
| 120115 | 2014-07-12 | Adding DOIs to range 9 structures. | 9011034.cif |
| 85285 | 2013-05-05 | cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs. |
9011034.cif |
| 77877 | 2013-03-29 | cod/ (saulius@koala.ibt.lt) Removing mineral names from those crystal structures that do not actually describe minerals (e.g. synthetic entries; data source: file COD-minerals.xlsx from my 2012-08-24 15:47 e-mail). |
9011034.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) |
9011034.cif |
| 35913 | 2012-02-28 | cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised. |
9011034.cif |
| 1210 | 2010-06-10 | cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers. |
9011034.cif |
| 1071 | 2010-04-10 | cif/9/ Updating COD entries from AMCSD, processed in the AMCSD-resynchronisation-2009.06.24/ directory. Entries are updated if they could be unambiguously mapped to a unique COD number by automatic search scripts in AMCSD-resynchronisation-2009.06.24/. |
9011034.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
9011034.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
9011034.cif |
| 893 | 2009-11-20 | cif/ Generating _diffrn_ambient_temperature and _diffrn_ambient_pressure tags from the CIF file comments like "T = 100K" (using the 975 revision of cif_create_AMCSD_pressure_temp_tags). Mostly, series 9 CIFs (obtained AMCSD) have such comments. Only files that did not had these tags originally were changed. The tags were generated using the following command: ( \ set -x; \ find $(/bin/ls -rd ?) -name \*.cif \ | xargs -n1 -iX \ bash -c 'awk "/^#/,/^data_/{print}/^data_/{exit}" X \ | grep -v "^data_" > tmp-$$; \ cif_create_AMCSD_pressure_temp_tags X >> tmp-$$; \ if (grep -q _diffrn_ambient_temperature tmp-$$ >& /dev/null && \ ! grep -q _diffrn_ambient_temperature X >& /dev/null) || \ (grep -q _diffrn_ambient_pressure tmp-$$ >& /dev/null && \ ! grep -q _diffrn_ambient_pressure X >& /dev/null); \ then \ mv -v tmp-$$ X; \ fi; \ rm -f tmp-$$' \ ) >& make-temp-pressure-tags.log After this, the modified files were checked using 'vcif': svn st | grep ^M | awk '{print $NF}' | xargs -n1 vcif -l 2048 It was checked that for the other tags, only tag order and value formatting has changed in the modifed files, if at all: ( \ set -x; \ svn st ? \ | awk '/^M/{print $NF}' \ | sort \ | xargs -n1 -iX \ bash -c 'echo -e "\n"=== X ===; \ diff -b \ <(svn cat X | sort) \ <(sort X)' \ ) 2>&1 | tee diff-sorted.log tdbgrep === diff-sorted.log \ | grep -v ^=== \ | grep -v '^> _diffrn_' \ | grep . \ | grep -vE '^[0-9]+a[0-9]+' \ | less and the changed files were validated against the cif_core.dic (thus checking, among others checks, that the values of the inserted tags have correct types): ( \ set -x; \ svn st ? \ | awk '/^M/{print $NF}' \ | sort \ | xargs -n1 -iX \ bash -c 'echo === X ===; \ cif_validate \ --dic ~/struct/CIF-dictionaries/cif_core.dic \ X \ --check-all \ --do-not-check-tag-exists-local' \ ) >& validate-pressure-temperature.log |
9011034.cif |
| 649 | 2009-04-18 | Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/. |
9011034.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.