Crystallography Open Database

Information card for entry 4317766

Preview

Coordinates	4317766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 Cl18 Co3 N Zr6
Calculated formula	C60 H90 Cl18 Co3 N Zr6
SMILES	[c]12([c]3([c]4([c]5([c]2([Co]26781345[c]1([c]6([c]7([c]8([c]21C)C)C)C)C)C)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]7([c]6([c]1([c]82C)C)C)C)C)C)C)C)C.[Cl]1[Zr]234([Cl][Zr]567(Cl)[N]89%103[Zr]3%11([Cl]4)([Cl][Zr]19([Cl]5)([Cl][Zr]8([Cl]6)([Cl][Zr]%10([Cl]7)([Cl]%11)([Cl]2)Cl)([Cl]3)Cl)Cl)Cl)Cl.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]7([c]6([c]1([c]82C)C)C)C)C)C)C)C)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	13.0883 ± 0.0004 Å
b	13.5359 ± 0.0004 Å
c	13.735 ± 0.0004 Å
α	65.989 ± 0.001°
β	66.001 ± 0.001°
γ	69.577 ± 0.001°
Cell volume	1980.93 ± 0.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Weighted residual factors for significantly intense reflections	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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.	4317766.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317766.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317766.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' ) &	4317766.cif
14047	2011-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4317766 via cif-deposit CGI script.	4317766.cif