Crystallography Open Database

Information card for entry 9011256

Preview

Coordinates	9011256.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Formula	C24 H2 N2 O5
Calculated formula	C24 H2 N2 O5
Title of publication	More space-group changes
Authors of publication	Marsh, R. E.; Herbstein, F. H.
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1988
Journal volume	44
Journal issue	1
Pages of publication	77 - 88
a	18.943 Å
b	11.318 Å
c	24.376 Å
α	90°
β	94.5°
γ	90°
Cell volume	5210.03 Å³
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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)	9011256.cif
210923	2018-09-13	cif/9/01/12/ Updating bibliography in entries 9011244-9011257. Marking entries 9011244-9011257 as being related to AMCSD entries 0009816-0009824.	9011256.cif
188415	2016-11-13	cif/9/01 Updating bibliography for multiple entries in range 9/01.	9011256.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.	9011256.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9011256.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).	9011256.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)	9011256.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9011256.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9011256.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/.	9011256.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.	9011256.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9011256.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9011256.cif