Crystallography Open Database

Information card for entry 4307553

Preview

Coordinates	4307553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H62 N2 Si2 Zr2
Calculated formula	C40 H62 N2 Si2 Zr2
SMILES	[ZrH]123456789%10([N]%11[ZrH]%12%13%14%15%16%17%18%19%20([N]1=%11)[c]1([Si]([c]%11%14[c]%15([c]%16([c]%17([c]%18%11C)C)C)C)(C)C)[cH]%19[cH]%12[c]%20([cH]%131)C(C)(C)C)[c]1([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]2[cH]3[c]%10([cH]41)C(C)(C)C
Title of publication	Diazene Dehydrogenation Follows H2 Addition to Coordinated Dinitrogen in anansa-Zirconocene Complex
Authors of publication	Tamara E. Hanna; Ivan Keresztes; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1675 - 1683
a	11.0951 ± 0.0013 Å
b	12.6629 ± 0.0017 Å
c	15.319 ± 0.002 Å
α	94.714 ± 0.005°
β	92.826 ± 0.005°
γ	106.954 ± 0.004°
Cell volume	2045.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179113 (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 4/30/75.	4307553.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307553.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307553.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4307553.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307553.cif