Crystallography Open Database

Information card for entry 4301002

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Coordinates	4301002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 Fe2 N18 Ni O10
Calculated formula	C52 H66 Fe2 N18 Ni O10
SMILES	C(#[N][Ni]123([NH]4CN(C[NH]1CC[NH]3CN(C[NH]2CC4)CC)CC)[N]#C[Fe]123(C#N)N(C(=O)c4cccc[n]24)c2ccccc2N1C(=O)c1[n]3cccc1)[Fe]123(N(C(=O)c4cccc[n]14)c1ccccc1N2C(=O)c1[n]3cccc1)C#N.O.O.O.O.O.O
Title of publication	[Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures, and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes [(bpb)2- = 1,2-Bis(pyridine-2-carboxamido)benzenate]
Authors of publication	Zhong-Hai Ni; Hui-Zhong Kou; Yi-Hua Zhao; Lei Zheng; Ru-Ji Wang; Ai-Li Cui; Osamu Sato
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2050 - 2059
a	9.012 ± 0.0018 Å
b	12.754 ± 0.003 Å
c	15.216 ± 0.003 Å
α	114.37 ± 0.03°
β	93.67 ± 0.03°
γ	105.56 ± 0.03°
Cell volume	1504 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
288539 (current)	2023-12-24	Corrected misspelt variants of the '_computing_structure_solution' data name in multiple entries.	4301002.cif
179048	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 4/30/10.	4301002.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301002.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301002.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.	4301002.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.	4301002.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.	4301002.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/'	4301002.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4301002.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.	4301002.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)	4301002.cif