Crystallography Open Database

Information card for entry 7030045

Preview

Coordinates	7030045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Cl3 Ir N4 O S
Calculated formula	C9 H12 Cl3 Ir N4 O S
Title of publication	Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-M(III) (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers.
Authors of publication	Cánaves, María M; Cabra, María I; Bauzá, Antonio; Cañellas, Pablo; Sánchez, Kika; Orvay, Francisca; García-Raso, Angel; Fiol, Juan J.; Terrón, Angel; Barceló-Oliver, Miquel; Ballester, Pablo; Mata, Ignasi; Molins, Elies; Hussain, Firasat; Frontera, Antonio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	17
Pages of publication	6353 - 6364
a	6.79 ± 0.0005 Å
b	8.0111 ± 0.0005 Å
c	26.8108 ± 0.0017 Å
α	90°
β	90.555 ± 0.002°
γ	90°
Cell volume	1458.31 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0529
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180006 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/00.	7030045.cif
111163	2014-04-20	cif/ Adding structures of 7030041, 7030042, 7030043, 7030044, 7030045, 7030046, 7030047, 7030048 via cif-deposit CGI script.	7030045.cif