Crystallography Open Database

Information card for entry 4324065

Preview

Coordinates	4324065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 B Cl F4 Pd Se4
Calculated formula	C12 H24 B Cl F4 Pd Se4
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	7.2377 ± 0.0004 Å
b	10.7784 ± 0.0007 Å
c	12.9523 ± 0.0009 Å
α	76.607 ± 0.006°
β	86.02 ± 0.006°
γ	85.186 ± 0.005°
Cell volume	978.17 ± 0.11 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.027
Goodness-of-fit parameter for significantly intense reflections	1.55
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	Yes
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.	4324065.cif
192234	2017-02-17	cif/4/32/40/ (antanas@echidna.ibt.lt) Marking three atom disorder sites in entry 4324065. Atoms 'B1', 'F2', 'F3', 'F4' were marked as belonging to the disorder site '1', atoms 'B2', 'F5', 'F6', 'F7' were marked as belonging to the disorder site '2' and atoms 'B3', 'F8', 'F9', 'F10' were marked as belonging to the disorder site '3'.	4324065.cif
192233	2017-02-17	cif/4/32/40/ (antanas@echidna.ibt.lt) Changing the occupancy of atoms 'F5', 'F6', 'F7', 'B2' from '0.030(1)' to '0.30(1)' in entry 4324065 after consulting the supplementary data of the original publication.	4324065.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.	4324065.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.	4324065.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'	4324065.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//'	4324065.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324065.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324065.cif
24342	2011-08-19	../uploads/cif-deposit/cod/cif Adding structures of 4324065 via cif-deposit CGI script.	4324065.cif