Crystallography Open Database

Information card for entry 1512800

Preview

Coordinates	1512800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H56 Cl N P4 Ru
Calculated formula	C67 H56 Cl N P4 Ru
SMILES	[Ru]12(Cl)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#Cc1cnccc1
Title of publication	Heterobimetallic M(II)/Ru(II) (M = Ni, Zn) complexes containing coordination and organometallic sites: Synthesis, characterization, luminescence and NLO properties
Authors of publication	S.S. Chavan; B.G. Bharate
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	598 - 604
a	17.2447 ± 0.0007 Å
b	18.3843 ± 0.0007 Å
c	19.594 ± 0.0011 Å
α	89.386 ± 0.004°
β	64.026 ± 0.005°
γ	85.321 ± 0.003°
Cell volume	5563.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.054
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512800.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512800.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1512800.cif
90885	2013-11-20	cif/ Adding structures of 1512800 via cif-deposit CGI script.	1512800.cif