Crystallography Open Database

Information card for entry 7002871

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Coordinates	7002871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 B2 N6 Ru
Calculated formula	C62 H58 B2 N6 Ru
SMILES	[n]1(ccc(cc1)C)[Ru]([n]1ccc(cc1)C)([n]1ccc(cc1)C)([n]1ccc(cc1)C)(C#[N][B](c1ccccc1)(c1ccccc1)c1ccccc1)C#[N][B](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and characterization of neutral iron(ii) and ruthenium(ii) complexes with the isocyanotriphenylborate ligand
Authors of publication	Zhou, Yan; Xiao, Hong-Ping; Kang, Ling-Chen; Zuo, Jing-Lin; Li, Cheng-Hui; You, Xiao-Zeng
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	46
Pages of publication	10256 - 10262
a	16.589 ± 0.003 Å
b	17.758 ± 0.003 Å
c	18.439 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5431.9 ± 1.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.154
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7002871.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7002871.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002871.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002871.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.	7002871.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002871.cif