Crystallography Open Database

Information card for entry 7716563

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Coordinates	7716563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 N2 Ni O2 S2
Calculated formula	C22 H32 N2 Ni O2 S2
Title of publication	Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom transfer reaction: implication to the sulfide oxidase function of Cu/Zn-superoxide dismutase.
Authors of publication	Bag, Jayanta; Das, Surajit; Pal, Kuntal
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	30
Pages of publication	12773 - 12782
a	17.1809 ± 0.0005 Å
b	16.6895 ± 0.0004 Å
c	16.402 ± 0.0004 Å
α	90°
β	102.051 ± 0.001°
γ	90°
Cell volume	4599.5 ± 0.2 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
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	0.0624
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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