Crystallography Open Database

Information card for entry 7716829

Preview

Coordinates	7716829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123 H106 Cl6 Ni10 S20
Calculated formula	C123 H106 Cl6 Ni10 S20
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	14.58 ± 0.001 Å
b	15.8532 ± 0.001 Å
c	15.9538 ± 0.001 Å
α	64.536 ± 0.002°
β	81.865 ± 0.002°
γ	70.873 ± 0.002°
Cell volume	3145.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
295267 (current)	2024-10-06	cif/ Updating files of 7716829, 7716830, 7716831 Original log message: Adding full bibliography for 7716829--7716831.cif.	7716829.cif
294114	2024-08-15	cif/ Adding structures of 7716829, 7716830, 7716831 via cif-deposit CGI script.	7716829.cif