Crystallography Open Database

Information card for entry 4087261

Preview

Coordinates	4087261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H92 Co N2 Ni O S
Calculated formula	C59 H92 Co N2 Ni O S
SMILES	C([c]12[c]3([c]4(C)[c]5([c]1(C)[Co]16782345[c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C)C)S[Ni]1N(c2c(C(C)C)cccc2C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C.CCOCC
Title of publication	Trapping of an NiII Sulfide by a CoI Fulvene Complex
Authors of publication	Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	9
Pages of publication	1765
a	12.2784 ± 0.0008 Å
b	25.957 ± 0.002 Å
c	17.8363 ± 0.0012 Å
α	90°
β	102.645 ± 0.005°
γ	90°
Cell volume	5546.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.2038
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
197476 (current)	2017-06-05	cif/ Updating files of 4087261 Original log message: Adding full bibliography for 4087261.cif.	4087261.cif
195670	2017-04-22	cif/ Adding structures of 4087261 via cif-deposit CGI script.	4087261.cif