Crystallography Open Database

Information card for entry 1564093

Preview

Coordinates	1564093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H124 B2 N6 Ni O6 P6
Calculated formula	C134 H124 B2 N6 Ni O6 P6
SMILES	C1N2CP(=[O][Ni]34([O]=P1(c1ccccc1)c1ccccc1)([O]=P(C2)(c1ccccc1)c1ccccc1)[O]=P(CN(CP(=[O]3)(c1ccccc1)c1ccccc1)CP(=[O]4)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C
Title of publication	Synthesis and crystallographic characterisation of a homologous series of bis-tridentate phosphine oxide NP3O3 Fe(II), Co(II), Ni(II) and Cu(II) complexes
Authors of publication	Page, Samuel J.; Rogers-Simmonds, Daisy; White, Andrew J.P.; Miller, Philip W.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	512
Pages of publication	119870
a	13.47027 ± 0.00012 Å
b	19.966 ± 0.0002 Å
c	21.70578 ± 0.00019 Å
α	90°
β	96.6359 ± 0.0008°
γ	90°
Cell volume	5798.6 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0513
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267431 (current)	2021-07-09	cif/ Adding structures of 1564090, 1564091, 1564092, 1564093, 1564094 via cif-deposit CGI script.	1564093.cif