Crystallography Open Database

Information card for entry 4313622

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Structure parameters

Formula	C36 H84 Cl Cu8 F6 O12 P7 Se12
Calculated formula	C36 H84 Cl Cu8 F6 O12 P7 Se12
SMILES	C(CC)OP1(OCCC)=[Se]2[Cu]34[Cl]5678[Cu]9%10[Se]%11[Cu]2[Se]([Cu]2%128)=P(OCCC)(OCCC)[Se]4[Cu]54[Se]5[Cu]8[Se](=P(OCCC)(OCCC)[Se]%124)[Cu]6([Se]2=P%11(OCCC)OCCC)[Se]9=P(OCCC)(OCCC)[Se]8[Cu]7([Se]1%10)[Se]3=P5(OCCC)OCCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Novel Chloride-Centered Discrete CuI8 Cubic Clusters Containing Diselenophosphate Ligands. Syntheses and Structures of {Cu8(μ8-Cl)[Se2P(OR)2]6}(PF6) (R = Et, Pr,iPr)1
Authors of publication	C. W. Liu; Chiu-Mine Hung; Bidyut Kumar Santra; Hsiu-Chih Chen; Hsueh; Ju-Chung Wang
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3216 - 3220
a	21.683 ± 0.003 Å
b	21.683 ± 0.003 Å
c	13.865 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	5645 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4313622.cif
179198	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 4/31/36.	4313622.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313622.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313622.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' ) &	4313622.cif
6691	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313622 via cif-deposit CGI script.	4313622.cif