Crystallography Open Database

Information card for entry 4321035

Preview

Coordinates	4321035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H24 Cu F6 O6 S4 Se2
Calculated formula	C14 H24 Cu F6 O6 S4 Se2
Title of publication	Synthesis, Characterization, and Redox Behavior of New Selenium Coronands and of Copper(I) and Copper(II) Complexes of Selenium Coronands
Authors of publication	Raymond J. Batchelor; Frederick W. B. Einstein; Ian D. Gay; Jian-Hua Gu; Seema Mehta; B. Mario Pinto; Xue-Min Zhou
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2558 - 2571
a	8.882 ± 0.002 Å
b	10.874 ± 0.002 Å
c	13.36 ± 0.002 Å
α	90°
β	97.95 ± 0.02°
γ	90°
Cell volume	1277.9 ± 0.4 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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 significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.032
Goodness-of-fit parameter for significantly intense reflections	1.38
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192276 (current)	2017-02-19	cif/4/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '.' to '1' for all fully occupied atom sites in entries 4020333, 4022067, 4024209, 4024679, 4024681, 4024682, 4025244, 4100722, 4101910, 4303140, 4303141, 4303739, 4305417, 4305418, 4308230, 4308235, 4312548, 4313400, 4313401, 4313402, 4317545, 4317905, 4319035, 4319139, 4319140, 4319141, 4319142, 4321031, 4321032, 4321034, 4321035, 4321036, 4321037, 4321038, 4321902, 4322606, 4322699, 4324063, 4324064, 4324065.	4321035.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321035.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4321035.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321035.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321035.cif
18372	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321035 via cif-deposit CGI script.	4321035.cif