Crystallography Open Database

Information card for entry 7115152

Preview

Coordinates	7115152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H60 K2 N4 O3 P2 Se2
Calculated formula	C28 H60 K2 N4 O3 P2 Se2
SMILES	[Se]=P12N(C(C)(C)C)P(=[Se])(N1C(C)(C)C)N([K]([O]1CCCC1)N2C(C)(C)C)C(C)(C)C.[K]([O]1CCCC1)[O]1CCCC1
Title of publication	An extended network of twenty-membered K6Se6P4N4 rings: X-ray structure of {[(THF)K[ButN(Se)P(μ-NBut)2P(Se)NBut]K(THF)2]2}\ιnfty
Authors of publication	Chivers, Tristram; Krahn, Mark; Parvez, Masood
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	6
Pages of publication	463
a	10.733 ± 0.011 Å
b	14.085 ± 0.01 Å
c	26.138 ± 0.009 Å
α	90°
β	90.99 ± 0.05°
γ	90°
Cell volume	3951 ± 5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2959
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.238
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180265 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/51.	7115152.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7115152.cif
119677	2014-07-08	cif/ Adding structures of 7115152 via cif-deposit CGI script.	7115152.cif