Crystallography Open Database

Information card for entry 4317668

Preview

Coordinates	4317668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6Zn-cluster
Formula	C88 H108 Cl4 N16 O12 P4 Zn6
Calculated formula	C88 H108 Cl4 N16 O12 P4 Zn6
SMILES	c1(cc(C)[nH][n]1[Zn]12[O]=P3(O[Zn]([n]4c(cc(C)[nH]4)C)([O]=P(O2)(O[Zn]([n]2c(cc([nH]2)C)C)([O]=P(O1)(c1ccccc1)O[Zn]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)Cl)Cl)c1ccccc1)OP(=[O][Zn]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)Cl)(O[Zn]([n]1c(cc([nH]1)C)C)(O3)Cl)c1ccccc1)c1ccccc1)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	New Structural Forms in Molecular Metal Phosphonates: Novel Tri- and Hexanuclear Zinc(II) Cages Containing Phosphonate and Pyrazole Ligands
Authors of publication	Vadapalli Chandrasekhar; Savariraj Kingsley; Brian Rhatigan; Matthew K. Lam.; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1030 - 1032
a	12.7594 ± 0.002 Å
b	14.5816 ± 0.002 Å
c	15.1866 ± 0.002 Å
α	97.4881 ± 0.005°
β	94.3542 ± 0.007°
γ	112.064 ± 0.006°
Cell volume	2572.2 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.3339
Weighted residual factors for all reflections included in the refinement	0.3484
Goodness-of-fit parameter for all reflections included in the refinement	2.766
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
179256 (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 4/31/76.	4317668.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317668.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317668.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' ) &	4317668.cif
13944	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317668 via cif-deposit CGI script.	4317668.cif