Crystallography Open Database

Information card for entry 7716831

Preview

Coordinates	7716831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H84 Ni6 S12
Calculated formula	C84 H84 Ni6 S12
Title of publication	Selective synthesis of the missing tiara-like Ni<sub>10</sub>, Ni<sub>5</sub> and Ni<sub>6</sub> thiolates by the C-S bond cleavage of bis(thioether) molecules with a DFT study.
Authors of publication	Debnath, Suparno; Giri, Sandip; Mani, Ganesan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	35
Pages of publication	14875 - 14886
a	18.8191 ± 0.0008 Å
b	18.8191 ± 0.0008 Å
c	23.116 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8186.7 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
295267 (current)	2024-10-06	cif/ Updating files of 7716829, 7716830, 7716831 Original log message: Adding full bibliography for 7716829--7716831.cif.	7716831.cif
294114	2024-08-15	cif/ Adding structures of 7716829, 7716830, 7716831 via cif-deposit CGI script.	7716831.cif