Crystallography Open Database

Information card for entry 1551553

Preview

Coordinates	1551553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H100 B N8 Na Ni4 O14
Calculated formula	C62 H100 B N8 Na Ni4 O14
SMILES	[Ni]12345[O]6[Ni]78([O]=C(O1)C)([O]=C([O]8[Na]1([O]3C(=[O]2)C)[O]2[Ni]389([O]%10[Ni]%11%12(OC(=[O]3)C)([O]=C([O]1%12)C)[N](CC%10C[N]8(CC[N]9(C)C)C)(C)CC[N]%11(C)C)[O]=C2C)C)[N](C)(C)CC[N]7(C)CC6C[N]4(C)CC[N]5(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Pentanuclear Complex Formed between Dinuclear Nickel(II) Complexes and Sodium Ion
Authors of publication	MOCHIZUKI, Katsura
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	25
a	10.841 ± 0.003 Å
b	19.161 ± 0.005 Å
c	20.415 ± 0.005 Å
α	116.929 ± 0.018°
β	92.97 ± 0.019°
γ	101.485 ± 0.013°
Cell volume	3655.9 ± 1.8 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216163 (current)	2019-06-20	cif/ Adding structures of 1551553 via cif-deposit CGI script.	1551553.cif