Crystallography Open Database

Information card for entry 4116839

Preview

Coordinates	4116839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H53 B3 P6 Ta2
Calculated formula	C15 H53 B3 P6 Ta2
SMILES	[Ta]12345([Ta]6([H][BH3])([BH]1([H]2)[H]6)([P](C[P]5(C)C)(C)C)([P](C[P]3(C)C)(C)C)[P](C[P]4(C)C)(C)C)[H][BH3]
Title of publication	Low-Valent Ditantalum Complex Ta2(μ-BH3)(μ-dmpm)3(η2-BH4)2: First Dinuclear Compound Containing a Bridging BH3 Group with Direct Ta-B Bonds
Authors of publication	F. Albert Cotton; Carlos A. Murillo; Xiaoping Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	1998
Journal volume	120
Pages of publication	9594 - 9599
a	17.076 ± 0.002 Å
b	11.663 ± 0.002 Å
c	15.8577 ± 0.0008 Å
α	90°
β	99.257 ± 0.008°
γ	90°
Cell volume	3117 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.0346
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections	0.0824
Weighted residual factors for significantly intense reflections	0.0799
Goodness-of-fit parameter for all reflections	1.087
Goodness-of-fit parameter for significantly intense reflections	1.09
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116839.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4116839.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116839.cif
73028	2013-02-06	cif/ Adding structures of 4116839 via cif-deposit CGI script.	4116839.cif