Crystallography Open Database

Information card for entry 4316876

Preview

Coordinates	4316876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cl2 Fe P2 Pd
Calculated formula	C22 H32 Cl2 Fe P2 Pd
SMILES	[Fe]123456789[c]%10([P]%11([Pd](Cl)(Cl)[P]%12([c]%135[cH]6[cH]7[cH]8[cH]9%13)[C@H](C)CC[C@H]%12C)[C@H](C)CC[C@H]%11C)[cH]1[cH]2[cH]3[cH]4%10
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	10.5047 ± 0.0016 Å
b	13.033 ± 0.002 Å
c	17.41 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2383.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4316876.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316876.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316876.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' ) &	4316876.cif
10385	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316876 via cif-deposit CGI script.	4316876.cif