Crystallography Open Database

Information card for entry 7041901

7041900 << 7041901 >> 7041902

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Coordinates	7041901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H61 B F24 N8 O2 Ru S
Calculated formula	C60 H61 B F24 N8 O2 Ru S
Title of publication	Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H](0/+) species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H(-), F(-) and Cl(-)) and their [Ru(R2PCH2CH2PR2)2(L)H](+) congeners.
Authors of publication	Häller, L Jonas L; Mas-Marzá, Elena; Cybulski, Mateusz K.; Sanguramath, Rajashekharayya A.; Macgregor, Stuart A.; Mahon, Mary F.; Raynaud, Christophe; Russell, Christopher A.; Whittlesey, Michael K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	9
Pages of publication	2861 - 2873
a	25.975 ± 0.0002 Å
b	19.349 ± 0.0002 Å
c	18.347 ± 0.0002 Å
α	90°
β	134.064 ± 0.001°
γ	90°
Cell volume	6625.89 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
193834 (current)	2017-03-05	cif/ Updating files of 7041901, 7041902, 7041903 Original log message: Adding full bibliography for 7041901--7041903.cif.	7041901.cif
191162	2017-01-31	cif/ Adding structures of 7041901, 7041902, 7041903 via cif-deposit CGI script.	7041901.cif