Crystallography Open Database

Information card for entry 7709862

Preview

Coordinates	7709862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 B10 N6 Ni O23
Calculated formula	C12 H32 B10 N6 Ni O23
SMILES	[Ni]([OH2])([OH2])([OH2])([n]1cn(cc1)C)([n]1ccn(c1)C)[n]1ccn(c1)C.O1B(OB(O[B]21OB(OB(O2)O)O)O)O.O1B(O)OB(O[B]21OB(OB(O2)O)O)O
Title of publication	The crystal structure and oxygen reduction reaction of Ni(ii)-complex templated borate-sulfate and borate
Authors of publication	Xin, Shu-Sheng; Deng, Yan-Ling; Pan, Chun-Yang
Journal of publication	Dalton Transactions
Year of publication	2022
a	17.8428 ± 0.0003 Å
b	11.2042 ± 0.0002 Å
c	33.9565 ± 0.0007 Å
α	90°
β	104.046 ± 0.001°
γ	90°
Cell volume	6585.4 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0542
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
274144 (current)	2022-03-31	cif/ Adding structures of 7709861, 7709862, 7709863 via cif-deposit CGI script.	7709862.cif