Crystallography Open Database

Information card for entry 7131017

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Coordinates	7131017.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NiBr
Formula	C47 H75 Br2 Li N4 Ni O2 Si
Calculated formula	C47 H75 Br2 Li N4 Ni O2 Si
SMILES	[Br]1[Ni]2([Br][Li]1([O]1CCCC1)[O](CC)CC)N(c1c(cccc1C(C)C)C(C)C)[Si]1(N2c2c(cccc2C(C)C)C(C)C)[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
Title of publication	Synthesis and reactivity of a -1,2-dinitrogen dinickel(II) complex with C-H activated silaamidinate pincer ligand
Authors of publication	Hu , Chaopeng; Ding, Yazhou; Bai, Yunping; Guo, Lulu; Cui, Chunming
Journal of publication	Chemical Communications
Year of publication	2022
a	17.4789 ± 0.0011 Å
b	16.6281 ± 0.0008 Å
c	21.2921 ± 0.001 Å
α	90°
β	104.114 ± 0.006°
γ	90°
Cell volume	6001.5 ± 0.6 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	8
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	0.1135
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1
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
279471 (current)	2022-11-23	cif/ Adding structures of 7131017, 7131018, 7131019, 7131020 via cif-deposit CGI script.	7131017.cif