Crystallography Open Database

Information card for entry 7029236

Preview

Coordinates	7029236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H114 N12 O6 S4 Sc2
Calculated formula	C74 H114 N12 O6 S4 Sc2
Title of publication	Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
Authors of publication	Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	1
Pages of publication	34 - 37
a	24.272 ± 0.005 Å
b	15.167 ± 0.005 Å
c	24.651 ± 0.005 Å
α	90 ± 0.005°
β	107.109 ± 0.005°
γ	90 ± 0.005°
Cell volume	8673 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.1314
Weighted residual factors for significantly intense reflections	0.3421
Weighted residual factors for all reflections included in the refinement	0.3747
Goodness-of-fit parameter for all reflections included in the refinement	1.483
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179998 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92.	7029236.cif
105551	2014-03-12	cif/ Adding structures of 7029235, 7029236, 7029237, 7029238 via cif-deposit CGI script.	7029236.cif