Crystallography Open Database

Information card for entry 2019288

2019287 << 2019288 >> 2019289

Preview

Coordinates	2019288.cif
Original IUCr paper	HTML

Structure parameters

Common name	(dtbpe)NiBr2
Chemical name	[1,2-Bis(di-<i>tert</i>-butylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>']dibromidonickel(II)
Formula	C18 H40 Br2 Ni P2
Calculated formula	C18 H40 Br2 Ni P2
SMILES	Br[Ni]1(Br)[P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Structure, magnetism and colour in simple bis(phosphine)nickel(II) dihalide complexes: an experimental and theoretical investigation
Authors of publication	Schultz, Madeleine; Plessow, Philipp-Nikolaus; Rominger, Frank; Weigel, Laura
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1437 - 1447
a	20.3765 ± 0.0014 Å
b	8.1817 ± 0.0006 Å
c	14.7392 ± 0.001 Å
α	90°
β	112.272 ± 0.001°
γ	90°
Cell volume	2273.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019288.cif
92106	2014-01-12	cif/ Adding structures of 2019286, 2019287, 2019288, 2019289, 2019290 via cif-deposit CGI script.	2019288.cif