Crystallography Open Database

Information card for entry 7029199

Preview

Coordinates	7029199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 B2 Cl3 Co F8 N9 O
Calculated formula	C46 H40 B2 Cl3 Co F8 N9 O
Title of publication	Fac and mer isomers of Ru(II) tris(pyrazolyl-pyridine) complexes as models for the vertices of coordination cages: structural characterisation and hydrogen-bonding characteristics.
Authors of publication	Metherell, Alexander J.; Cullen, William; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	71 - 84
a	12.2347 ± 0.0003 Å
b	31.6797 ± 0.0009 Å
c	13.5802 ± 0.0004 Å
α	90°
β	115.654 ± 0.001°
γ	90°
Cell volume	4744.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0956
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179997 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/91.	7029199.cif
105539	2014-03-12	cif/ Adding structures of 7029199, 7029200, 7029201, 7029202, 7029203, 7029204, 7029205 via cif-deposit CGI script.	7029199.cif