Crystallography Open Database

Information card for entry 7054570

Preview

Coordinates	7054570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H47 B F4 N6 Ni O5 P2 S2
Calculated formula	C42 H47 B F4 N6 Ni O5 P2 S2
Title of publication	Light-driven hydrogen evolution with a nickel thiosemicarbazone redox catalyst featuring Ni⋯H interactions under basic conditions
Authors of publication	Jing, Xu; Wu, Pengyan; Liu, Xin; Yang, Linlin; He, Cheng; Duan, Chunying
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	1051
a	9.43 ± 0.0008 Å
b	12.8553 ± 0.001 Å
c	21.7668 ± 0.0018 Å
α	93.409 ± 0.006°
β	91.482 ± 0.006°
γ	111.218 ± 0.005°
Cell volume	2452.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180099 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054570.cif
131100	2015-02-04	cif/ Updating files of 7054569, 7054570 Original log message: Adding full bibliography for 7054569--7054570.cif.	7054570.cif
127966	2014-11-28	cif/ Adding structures of 7054569, 7054570 via cif-deposit CGI script.	7054570.cif