Crystallography Open Database

Information card for entry 4349019

Preview

Coordinates	4349019.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni(TACN)(MeCN)2(BPh4)2 100K
Formula	C63 H70 B2 N6 Ni
Calculated formula	C63 H70 B2 N6 Ni
SMILES	[Ni]12([N]3(CC[N]1(C)CC[N]2(CC3)C)C)([N]#CC)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A high-spin nickel(ii) borohydride complex in dehalogenation
Authors of publication	Tak, Hyeonwoo; Lee, Hyunjoo; Kang, Joongoo; Cho, Jaeheung
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	1
Pages of publication	157
a	18.09 ± 0.0002 Å
b	11.6556 ± 0.0001 Å
c	25.8637 ± 0.0003 Å
α	90°
β	90.175 ± 0.001°
γ	90°
Cell volume	5453.33 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0361
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233545 (current)	2019-11-23	cif/ Adding structures of 4349018, 4349019 via cif-deposit CGI script.	4349019.cif