Crystallography Open Database

Information card for entry 7027113

Preview

Coordinates	7027113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H33 B F4 Mo O P3
Calculated formula	C14 H33 B F4 Mo O P3
Title of publication	Formation of organometallic hydroxo and oxo complexes by oxidation of transition metal hydrides in the presence of water. X-Ray structures of [CpMo(OH)(PMe3)3][BF4] and [CpMo(O)(PMe3)2][BF4]
Authors of publication	Fettinger, James C.; Kraatz, Heinz-Bernhard; Poli, Rinaldo; Quadrelli, E. Alessandra
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	3
Pages of publication	497
a	20.525 ± 0.005 Å
b	13.38 ± 0.004 Å
c	7.974 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2189.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179977 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/71.	7027113.cif
95004	2014-01-28	cif/ Adding structures of 7027113, 7027114, 7027115 via cif-deposit CGI script.	7027113.cif