Crystallography Open Database

Information card for entry 4316872

Preview

Coordinates	4316872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Fe P2 Se2
Calculated formula	C22 H32 Fe P2 Se2
SMILES	[Fe]12345678([c]9(P%10(=[Se])[C@H](C)CC[C@H]%10C)[cH]1[cH]2[cH]3[cH]49)[c]1(P2(=[Se])[C@H](C)CC[C@H]2C)[cH]5[cH]6[cH]7[cH]81
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	7.7251 ± 0.001 Å
b	12.5474 ± 0.0016 Å
c	12.373 ± 0.0016 Å
α	90°
β	103.315 ± 0.004°
γ	90°
Cell volume	1167.1 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0514
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179248 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/68.	4316872.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316872.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316872.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' ) &	4316872.cif
10381	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316872 via cif-deposit CGI script.	4316872.cif