Crystallography Open Database

Information card for entry 9016193

Preview

Coordinates	9016193.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Formula	C3 H3 O7 Sr
Calculated formula	C3 H3 O7 Sr
Title of publication	Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction _cod_database_code 1000002
Authors of publication	Vanhoyland, G.; Bouree, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2001
Journal volume	157
Pages of publication	283 - 288
a	6.341 Å
b	16.88 Å
c	5.7798 Å
α	90°
β	97.6°
γ	90°
Cell volume	613.213 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Duplicate of	1000002
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283962 (current)	2023-05-23	cif/9/ (saulius@tasmanijos-velnias) Automatically estimating Z values for the recently committed COD range 9 entries for which the calculated and declared summary formulae matched (assuming this estimated Z value).	9016193.cif
283960	2023-05-23	cif/9/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts for all range 9 COD entries. Atom types and hydrogen counts for about 170 entries were adjusted manually after running 'cif_guess_AMCSD_atom_types'. Commiting only those entries where declared and calculated summary formulae are matching exactly. To get the reduced formula, the Z value was estimated with 'cif_estimate_Z' after atom type adjustment. NB.: some files still do not contain the Z value, since the Z that was written into the files was estimated before the atom type correction was made, not after. The Z values will be recomputed once more after the atom types are checked in.	9016193.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.	9016193.cif
184280	2016-07-07	cif/9/ Marking 756 entries in range 9* as duplicates of other entries in the COD. All entries, containing '_cod_database_code' in their titles, were copied to a separate MySQL table 'duplicates' for comparison of the rest of their titles against the "original" entries. Formulae, both given by authors and calculated, were not compared, since duplicate entries in range 9* do not contain Z values. Command to compare and mark the duplicates: mysql -u root duplicates9 -p -e 'select A.file, B.file from data as A join duplicates as B on A.file = B.duplicateof and replace(replace(replace(A.title, "~", ""), " ", ""), "$-", "") = replace(B.title, " ", "") where A.duplicateof is null' -N \ \| while read -a LINE; \ do \ cat $(cod-locate ${LINE[1]}) <(echo _cod_duplicate_entry ${LINE[0]}) \ \| cif_filter -h $(cod-locate ${LINE[1]}) \ \| sponge $(cod-locate ${LINE[1]}); \ done	9016193.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9016193.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9016193.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016193.cif