Crystallography Open Database

Information card for entry 2102445

Preview

Coordinates	2102445.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Formula	C22 H30 Cl3 Fe N12 O14
Calculated formula	C22 H30 Cl3 Fe N12 O14
Title of publication	Space group <i>Cc</i>: an update
Authors of publication	Marsh, Richard E.
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	2
Pages of publication	252 - 253
a	38.593 Å
b	12.709 Å
c	14.175 Å
α	90°
β	95.51°
γ	90°
Cell volume	6920.41 Å³
Number of distinct elements	6
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2102445.cif
208362	2018-06-14	cif/ Updating space group information and adding the symmetry operation list in 124 entries.	2102445.cif
199552	2017-08-05	cif/ (antanas@kurmis) Adding the _cell_formula_units_Z data item to entries 2102308-2102369, 2102369-2102476.	2102445.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2102445.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2102445.cif
91918	2013-12-19	cif/2/10/ Adding DOI for structures from Marsh paper 'Space group Cc: an update'.	2102445.cif
89805	2013-11-11	cif/2/10/ Adding moiety chemical formula from Marsh (2004) paper. The summary chemical formula is calculated from moiety formula using 'AdHocParser': Name: AdHocParser.yp URL: svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp Repository Root: svn://www.crystallography.net/cod-tools Repository UUID: 04be6746-3802-0410-999d-98508da1e98c Revision: 2351	2102445.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102445.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102445.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2102445.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2102445.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.	2102445.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2102445.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102445.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102445.cif