Crystallography Open Database

Information card for entry 7021566

Preview

Coordinates	7021566.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 11
Formula	C30 H28 B N9 Ni
Calculated formula	C30 H28 B N9 Ni
SMILES	Cc1cc(c2ccccc2)[n]2n1[BH]1n3c(C)cc(c4ccccc4)[n]3[Ni]2([n]2c(cc(C)n12)c1ccccc1)N=N#N
Title of publication	Synthesis and characterization of coordinatively unsaturated nickel(ii) and manganese(ii) alkyl complexes supported by the hydrotris(3-phenyl-5-methylpyrazolyl)borate (Tp(Ph,Me)) ligand.
Authors of publication	Abubekerov, Mark; Gianetti, Thomas L.; Kunishita, Atsushi; Arnold, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	29
Pages of publication	10525 - 10532
a	11.6788 ± 0.0013 Å
b	15.9571 ± 0.0018 Å
c	15.433 ± 0.0018 Å
α	90°
β	98.832 ± 0.002°
γ	90°
Cell volume	2842 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179920 (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 7/02/15.	7021566.cif
86982	2013-07-12	cif/ Adding structures of 7021561, 7021562, 7021563, 7021564, 7021565, 7021566, 7021567 via cif-deposit CGI script.	7021566.cif