Crystallography Open Database

Information card for entry 7028100

Preview

Coordinates	7028100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C372 H328 Cu72 O6 P20 Se36
Calculated formula	C372 Cu72 O6 P20 Se36
SMILES	[Se]1[Cu]2345[Se][Cu]6784[Se][Cu]49%107[Se][Cu]7%11%12%13[Se][Cu]([Cu]%14%156[Se][Cu]6%16([Se]7)([Cu]7%17%11([Se][Cu]%11%18%197[Cu]7%20%21%22[Se][Cu]%23%24%25%26[Se][Cu]%27%285([Se]7)[Cu]57%29%30[Se][Cu]%31%32%33[Cu]%34%35[Se][Cu]%36%37([Se][Cu]%38%39%20([Se][Cu]%209%19%21[Se][Cu]8%10([Cu]8%20[Cu]9%10[Cu]%19%20%21%40[Se][Cu]1%275([Cu]29[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1259[Se][Cu]%27%41%42%43[Se][Cu]%44%45%46%27[Se][Cu]%27%47%44([Se][Cu]2%41%27[Cu]%42([Cu]%45%47[P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cu]2%27%417[Se][Cu]7%4212[Se][Cu]5%43%42([Cu]12%25%20[Se][Cu]5%20%19[Cu]%19%25%42[Cu]%438([Se][Cu]%35%10%215)[Cu]([Cu]5%22%39%43[Se][Cu]8%10%425[Cu]5%21%22%35[Se][Cu]%39%42%43%38[Se][Cu]%38%44%45%42[Se][Cu]%42%26%45([Se][Cu]%26%45%231[Se][Cu]%29%31([Cu]%34([Cu]%42%26[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%36[Cu]%39%44[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%27([Cu]%46%417%45)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1%24%19([Se][Cu]2%201[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1([Se][Cu]2%38([Cu]([Se]5)([Cu]%35%432[P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cu]%221[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Se]%21)([Cu]%258[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%10)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%409[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%11%37[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]1%18%33([Se][Cu]36%281[Cu]%30%32[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%16%17[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]4%14)[Cu]%12%15[P](c1ccccc1)(c1ccccc1)c1ccccc1)([Cu]%13[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.COCCOCCOC.COCCOCCOC
Title of publication	Syntheses and structures of new copper(I) selenide clusters [Cu32Se16(PPh3)12], [Cu52Se26(PPh3)16] and [Cu72Se36(PPh3)20] †
Authors of publication	Eichhöfer, Andreas; Fenske, Dieter
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	18
Pages of publication	2969
a	25.632 ± 0.005 Å
b	33.806 ± 0.007 Å
c	34.904 ± 0.007 Å
α	72.69 ± 0.02°
β	87.16 ± 0.02°
γ	72.64 ± 0.02°
Cell volume	27534 ± 11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for all reflections	0.2554
Weighted residual factors for significantly intense reflections	0.2271
Goodness-of-fit parameter for all reflections	0.939
Goodness-of-fit parameter for significantly intense reflections	1.01
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
179987 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/81.	7028100.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.	7028100.cif
97590	2014-01-29	cif/ Adding structures of 7028098, 7028099, 7028100 via cif-deposit CGI script.	7028100.cif