Crystallography Open Database

Information card for entry 7009285

Preview

Coordinates	7009285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H228 Cl4 Cu6 In8 P12 Se13
Calculated formula	C144 H228 Cl4 Cu6 In8 P12 Se13
SMILES	[In]123[Se]4[In]5([Se]6[In]78[Se]91[In]1%10[Se]%11[In]([Se]3[Cu]([Se]5%10)([P](c3ccccc3)(CCC)CCC)[P](c3ccccc3)(CCC)CCC)([Se]3[In]59[Se]([In]([Se]1[Cu]6([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)([Se]8[Cu]([Se]5[In]([Se]7[Cu]4([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)([Se]2[Cu]3([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)[Cu]%11([P](c1ccccc1)(CCC)CCC)[P](c1ccccc1)(CCC)CCC)Cl)Cl
Title of publication	Syntheses and structures of new copper(I)‒indium(III)‒selenide clusters †
Authors of publication	Eichhöfer, Andreas; Fenske, Dieter
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	6
Pages of publication	941
a	19.609 ± 0.004 Å
b	31.841 ± 0.006 Å
c	34.232 ± 0.007 Å
α	90°
β	91.72 ± 0.03°
γ	90°
Cell volume	21364 ± 7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for all reflections	0.2341
Weighted residual factors for significantly intense reflections	0.2148
Goodness-of-fit parameter for all reflections	1.186
Goodness-of-fit parameter for significantly intense reflections	1.482
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179796 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/92.	7009285.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7009285.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009285.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009285.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009285.cif