Crystallography Open Database

Information card for entry 4329884

Preview

Coordinates	4329884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H32 B3 Cl2 Co6 Mo2 O14 Te
Calculated formula	C35 H32 B3 Cl2 Co6 Mo2 O14 Te
SMILES	[B]12345678[B]9%10%11[Co]%12%13%14%152([B]2%16%171[Co]1%18%19%204%13(C(=O)[Co]39%12%18(C#[O])(C#[O])[Co]3495%19(C1=O)(C(=O)[Mo]15%12%13%18%198%119([c]8([c]%13([c]%12([c]5([c]18C)C)C)C)C)[Co]162%204(C3=O)(C#[O])[Co]7%10%14%16%18(C#[O])([Mo]2345%15%17([c]6([c]5([c]4([c]3([c]26C)C)C)C)C)(C#[O])C#[O])[Te]%191)C#[O])C#[O])(C#[O])C#[O].C(Cl)Cl
Title of publication	Novel Class of Heterometallic Cubane and Boride Clusters Containing Heavier Group 16 Elements
Authors of publication	Arunabha Thakur; Soumik Sao; V. Ramkumar; Sundargopal Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8322 - 8330
a	11.0344 ± 0.0004 Å
b	17.3088 ± 0.0007 Å
c	23.3171 ± 0.0009 Å
α	90°
β	91.414 ± 0.002°
γ	90°
Cell volume	4452 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0453
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329884.cif
79126	2013-04-04	cif/ Adding structures of 4329884 via cif-deposit CGI script.	4329884.cif