Crystallography Open Database

Information card for entry 4316877

Preview

Coordinates	4316877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Fe0.5 P Se
Calculated formula	C12 H18 Fe0.5 P Se
Title of publication	Electrochemistry of 1,1'-Bis(2,4-dialkylphosphetanyl)ferrocene and 1,1'-Bis(2,5-dialkylphospholanyl)ferrocene Ligands: Free Phosphines, Metal Complexes, and Chalcogenides
Authors of publication	Chelsea L. Mandell; Shannon S. Kleinbach; William G. Dougherty; W. Scott Kassel; Chip Nataro
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9718 - 9727
a	7.819 ± 0.0003 Å
b	7.819 ± 0.0003 Å
c	41.6262 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2544.89 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316877.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316877.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316877.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316877.cif
10386	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316877 via cif-deposit CGI script.	4316877.cif