Crystallography Open Database

Information card for entry 4316875

Preview

Coordinates	4316875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Cl2 Fe P2 Pt
Calculated formula	C30 H48 Cl2 Fe P2 Pt
SMILES	[Fe]123456789[c]%10([P]%11([Pt](Cl)(Cl)[P]%12([c]%135[cH]6[cH]7[cH]8[cH]9%13)[C@H](C(C)C)CC[C@H]%12C(C)C)[C@H](C(C)C)CC[C@H]%11C(C)C)[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	10.6457 ± 0.0015 Å
b	16.942 ± 0.002 Å
c	17.134 ± 0.002 Å
α	90°
β	91.259 ± 0.004°
γ	90°
Cell volume	3089.5 ± 0.7 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0682
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.	4316875.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316875.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316875.cif
32111	2012-02-02	smi/4 Adding SMILES for metal-phosphine complexes	4316875.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' ) &	4316875.cif
10384	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316875 via cif-deposit CGI script.	4316875.cif