Crystallography Open Database

Information card for entry 4305866

Preview

Coordinates	4305866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H112 Ca2 I2 N6 O4
Calculated formula	C76 H112 Ca2 I2 N6 O4
Title of publication	Triazenide Complexes of the Heavier Alkaline Earths: Synthesis, Characterization, And Suitability for Hydroamination Catalysis
Authors of publication	Anthony G. M. Barrett; Mark R. Crimmin; Michael S. Hill; Peter B. Hitchcock; Gabriele Kociok-Köhn; Panayiotis A. Procopiou
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7366 - 7376
a	13.326 ± 0.0004 Å
b	20.655 ± 0.0007 Å
c	15.177 ± 0.0005 Å
α	90°
β	107.631 ± 0.001°
γ	90°
Cell volume	3981.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0827
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179096 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/58.	4305866.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305866.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305866.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305866.cif