Crystallography Open Database

Information card for entry 4300819

Preview

Coordinates	4300819.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C30 H26 B2 Fe I2 N12
Calculated formula	C30 H26 B2 Fe I2 N12
SMILES	[B]12(c3ccc(cc3)I)n3ccc[n]3[Fe]34([n]5cccn5[B](c5ccc(cc5)I)(n5ccc[n]35)n3ccc[n]43)([n]3n1ccc3)[n]1n2ccc1
Title of publication	Polymorphism in Fe[(p-IC6H4)B(3-Mepz)3]2 (pz = Pyrazolyl): Impact of Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover
Authors of publication	Daniel L. Reger; James R. Gardinier; Mark D. Smith; Ahmed M. Shahin; Gary J. Long; Leila Rebbouh; Fernande Grandjean
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1852 - 1866
a	18.025 ± 0.0009 Å
b	8.707 ± 0.0004 Å
c	20.7543 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3257.3 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4300819.cif
179046	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/08.	4300819.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300819.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300819.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4300819.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.	4300819.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4300819.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.	4300819.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300819.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300819.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300819.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300819.cif