Crystallography Open Database

Information card for entry 4317767

Preview

Coordinates	4317767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H86 Cl18 N7 Zr6
Calculated formula	C36 H86 Cl18 N7 Zr6
SMILES	C([N+](CC)(CC)CC)C.C([N+](CC)(CC)CC)C.CC#N.Cl[Zr]1234[Cl][Zr]567([N]89%101[Zr]1%11([Cl][Zr]9([Cl]5)([Cl][Zr]%10(Cl)([Cl]3)([Cl]1)[Cl][Zr]8([Cl]2)([Cl]6)(Cl)[Cl]%11)(Cl)[Cl]4)(Cl)[Cl]7)Cl.C([N+](CC)(CC)CC)C.C([N+](CC)(CC)CC)C.C(#N)C
Title of publication	N-Centered Hexazirconium Chloride Clusters: Excision and Redox Chemistry
Authors of publication	Xiaobing Xie; Timothy Hughbanks
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1824 - 1830
a	12.2508 ± 0.0006 Å
b	12.5219 ± 0.0006 Å
c	12.9996 ± 0.0006 Å
α	118.606 ± 0.001°
β	93.528 ± 0.001°
γ	105.204 ± 0.001°
Cell volume	1647.76 ± 0.14 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0633
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317767.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317767.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317767.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317767.cif
14048	2011-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4317767 via cif-deposit CGI script.	4317767.cif