Crystallography Open Database

Information card for entry 4324063

Preview

Coordinates	4324063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 B2 Cl6 F8 Pd2 Se6
Calculated formula	C19.21 H36 B2 Cl6.29 F8 Pd2 Se6
Title of publication	Stereochemical Analysis of Palladium(II) Complexes of the Selenium Coronands 1,5,9,13-Tetraselenacyclohexadecane and 1,5,9,13,17,21-Hexaselenacyclotetracosane
Authors of publication	Raymond J. Batchelor; Frederick W. B. Einstein; Ian D. Gay; Jian Gu; B. Mario Pinto; Xuemin Zhou
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	3667 - 3674
a	16.421 ± 0.002 Å
b	19.353 ± 0.002 Å
c	12.397 ± 0.003 Å
α	90°
β	91.16 ± 0.02°
γ	90°
Cell volume	3938.9 ± 1.1 Å³
Cell temperature	195 K
Ambient diffraction temperature	195 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 significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	1.49
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.	4324063.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.	4324063.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.	4324063.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'	4324063.cif
130270	2015-02-02	cif/4/ (robertas@burundukas) Removed the tag '_geom_torsion_publ_flag' from loop. perl -e 'print map 432406 . $_ . "\n" , 3 .. 5' \ \| codid2file \ \| xargs perl -i -pe 's/^_geom_torsion_publ_flag\b\s*\z//'	4324063.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324063.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324063.cif
24340	2011-08-19	../uploads/cif-deposit/cod/cif Adding structures of 4324063 via cif-deposit CGI script.	4324063.cif