Crystallography Open Database

Information card for entry 9012437

Preview

Coordinates	9012437.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Common name	Bismuth
Chemical name	Bismuth
Mineral name	Bismuth
Formula	Bi
Calculated formula	Bi
SMILES	[Bi]
Title of publication	Precision determination of lattice constants Sample: at T = 25 C Note: lattice parameter is average of three samples
Authors of publication	Jette, E. R.; Foote, F.
Journal of publication	Journal of Chemical Physics
Year of publication	1935
Journal volume	3
Pages of publication	605 - 616
a	4.5372 Å
b	4.5372 Å
c	11.8381 Å
α	90°
β	90°
γ	120°
Cell volume	211.052 Å³
Ambient diffraction temperature	298.15 K
Number of distinct elements	1
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296114 (current)	2024-11-26	Added the '_chemical_name_systematic' and '_chemical_name_common' data items in entries 9011614, 9012006, 9012437.	9012437.cif
282068	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop.	9012437.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.	9012437.cif
264408	2021-04-22	cif/9/01/ Added the _cell_formula_units_Z data item in entries 9012427-9012437, 9013463-9013464.	9012437.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9012437.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9012437.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9012437.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9012437.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/.	9012437.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.	9012437.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9012437.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	9012437.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9012437.cif