Crystallography Open Database

Information card for entry 4502240

Preview

Coordinates	4502240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 Fe2 N2 O19 W6
Calculated formula	C32 H32 Fe2 N2 O19 W6
SMILES	[cH]12[cH]3[Fe]4567892([cH]1[cH]9[cH]38)[c]1([cH]4[cH]5[cH]6[cH]71)C[n+]1ccccc1.O1[W]234(=O)O[W]567([O]89%102[W]2%11(O5)(O[W]9(O4)(O6)(=O)O[W]8(O3)(O2)(=O)O[W]1%10(O%11)(=O)O7)=O)=O.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C[n+]1ccccc1
Title of publication	Charge-Transfer Salts via Cocrystallization of the Cationic Ferrocenyl Donor with Polyoxometalate Acceptors
Authors of publication	Xu, Haisheng; Li, Zhanfeng; Liu, Bin; Xue, Ganglin; Hu, Huaiming; Fu, Feng; Wang, Jiwu
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	3
Pages of publication	1096
a	8.1887 ± 0.0012 Å
b	10.0651 ± 0.0014 Å
c	24.424 ± 0.003 Å
α	90°
β	92.623 ± 0.002°
γ	90°
Cell volume	2010.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4502240.cif
179553	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/22.	4502240.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502240.cif
36306	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502240 via cif-deposit CGI script.	4502240.cif