Crystallography Open Database

Information card for entry 4326331

Preview

Coordinates	4326331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 B4 Fe6 Mo2 O13 Se2
Calculated formula	C33 H31 B4 Fe6 Mo2 O13 Se2
SMILES	[Mo]123456789([Mo]%10%11%12%13%14%15%16%17([Se]1[Fe]1%18%19%20%21%224%12([Fe]4%12%23%243%11([Se]2%10)([Fe]23%18([Fe]%10%11%18([Fe]%25%26%271([Fe]14%10([B]%19%122%11%25([B]%13%20%23%261)[BH]%213%18%27)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([B]5%22%24)(C#[O])C#[O])C#[O])C#[O])[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
Title of publication	Synthesis, Characterization, and Electronic Structure of New Type of Heterometallic Boride Clusters
Authors of publication	Shubhankar Kumar Bose; K. Geetharani; Satyanarayan Sahoo; K. Hari Krishna Reddy; Babu Varghese; Eluvathingal D. Jemmis; Sundargopal Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	9414 - 9422
a	13.6872 ± 0.0004 Å
b	18.8944 ± 0.0005 Å
c	16.9128 ± 0.0005 Å
α	90°
β	92.191 ± 0.003°
γ	90°
Cell volume	4370.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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.	4326331.cif
179366	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/63.	4326331.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326331.cif
48495	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4326331 via cif-deposit CGI script.	4326331.cif