Crystallography Open Database

Information card for entry 4325981

Preview

Coordinates	4325981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H81 B7 Ca3 N18 O13
Calculated formula	C45 H75 B7 Ca3 N18 O12
Title of publication	Efficient Hydride and Pyrazolyl Redistribution upon Thermolysis of a Calcium Complex Containing Dihydrobis(pyrazolyl)borate Ligands
Authors of publication	Mark J. Saly; Jing Li; Mary Jane Heeg; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7385 - 7387
a	16.988 ± 0.0004 Å
b	16.988 ± 0.0004 Å
c	13.5711 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3391.8 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179362 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/59.	4325981.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325981.cif
47017	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325981 via cif-deposit CGI script.	4325981.cif