Crystallography Open Database

Information card for entry 7000792

Preview

Coordinates	7000792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H57 Cl3 Ir3 N3 S3
Calculated formula	C45 H57 Cl3 Ir3 N3 S3
SMILES	[Ir]12345(Sc6cc[n]([Ir]789%10(Sc%11cc[n]([Ir]%12%13%14%15(Sc%16cc[n]1cc%16)(Cl)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)cc%11)(Cl)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)cc6)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Half-sandwich Ir-based neutral organometallic macrocycles containing pyridine-4-thiolato ligands
Authors of publication	Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Jin, Guo-Xin
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	12
Pages of publication	2077 - 2080
a	8.838 ± 0.003 Å
b	17.675 ± 0.007 Å
c	18.572 ± 0.007 Å
α	68.877 ± 0.005°
β	85.029 ± 0.006°
γ	88.798 ± 0.005°
Cell volume	2695.9 ± 1.7 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	0.0872
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
179685 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/07.	7000792.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000792.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000792.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.	7000792.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000792.cif