Crystallography Open Database

Information card for entry 7002327

Preview

Coordinates	7002327.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C38 H40 Cl Cr Fe N12 O17
Calculated formula	C38 H40 Cl Cr Fe N12 O17
SMILES	C1(=O)C(=O)O[Cr]23(O1)(OC(=O)C(=O)O2)[n]1ccccc1c1cccc[n]31.c1cc2c3cccc4c5cc[nH][n]5[Fe]56([n]2[nH]1)([n]34)[n]1c(cc[nH]1)c1cccc(c2cc[nH][n]62)[n]51.CCO.O.O.O.O.[O-]Cl(=O)(=O)=O
Title of publication	Structural, thermal and photomagnetic properties of spin crossover [Fe(bpp)2]2+ salts bearing [Cr(L)(ox)2]− anions
Authors of publication	Clemente-León, Miguel; Coronado, Eugenio; Giménez-López, M. Carmen; Romero, Francisco M.; Asthana, Saket; Desplanches, Cédric; Létard, Jean-François
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	38
Pages of publication	8087 - 8095
a	14.1194 ± 0.0002 Å
b	21.5445 ± 0.0003 Å
c	16.9346 ± 0.0002 Å
α	90°
β	113.845 ± 0.001°
γ	90°
Cell volume	4711.71 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002327.cif
209602	2018-08-12	cif/7/ Updating bibliography in entries 7002327-7002328, 7030501-7030502. Marking entries 7030501-7030502 as duplicates of entries 7002327-7002328.	7002327.cif
179721	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/23.	7002327.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7002327.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7002327.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002327.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7002327.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002327.cif