Crystallography Open Database

Information card for entry 9012499

Preview

Coordinates	9012499.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Mineral name	Phosphorus
Formula	P
Calculated formula	P
SMILES	[P]
Title of publication	Phosphorus: new in situ powder data from large-volume apparatus Locality: synthetic Sample: at P = 1.2 GPa and T = 1100 K
Authors of publication	Crichton, W. A.; Mezouar, M.; Monaco, G.; Falconi, S.
Journal of publication	Powder Diffraction
Year of publication	2003
Journal volume	18
Pages of publication	155 - 158
a	3.3199 Å
b	10.3678 Å
c	4.3154 Å
α	90°
β	90°
γ	90°
Cell volume	148.536 Å³
Ambient diffraction temperature	1100 K
Ambient diffracton pressure	1200000 kPa
Number of distinct elements	1
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291877 (current)	2024-05-16	Inserting missing Z values in most entries in the 9 range	9012499.cif
287588	2023-11-14	cod/ (saulius@tasmanijos-velnias) Adding AMCSD links for those COD files that match exactly after corrections of symmetry information.	9012499.cif
287558	2023-11-12	cod/ (saulius@tasmanijos-velnias) Re-estimating space group symbols for those COD entries that have different space group symbols compared to the new AMCSD collection. IN most cases just the space group designators changed, but a few cases will have to be checked by hand. Command: tail -n +3 outputs/amcsd-cod-spacegroup-updates.tsv \| awk '{print $4}' \| xargs -i bash -c 'F=$(codid2file {}); echo === {} ===; cif_filter --add-cif-header $F --estimate-spacegroup $F \| sponge $F'	9012499.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9012499.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9012499.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9012499.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9012499.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/.	9012499.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.	9012499.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9012499.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	9012499.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9012499.cif