Crystallography Open Database

Information card for entry 7027048

Preview

Coordinates	7027048.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bisβis(1-ethyl-2,3,4,5-tetramethyl- 2,4-cyclopentadien-1-il)tri-m-fluorotetrafluorodititanato(IV)-F,F',F'', F'''ηexamethylphosphoramidecalcium
Formula	C50 H86 Ca F14 N3 O P Ti4
Calculated formula	C100 H172 Ca2 F28 N6 O2 P2 Ti8
Title of publication	Calcium fluoride incorporated in soluble organometallics: adduct formation and solution dynamics
Authors of publication	Demsar, Alojz; Pevec, Andrej; Petriček, Saša; Golič, Ljubo; Petrič, Andrej; Björgvinsson, Már; Roesky, Herbert W.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	23
Pages of publication	4043
a	27.768 ± 0.002 Å
b	21.176 ± 0.002 Å
c	22.747 ± 0.002 Å
α	90°
β	113 ± 0.007°
γ	90°
Cell volume	12312.3 ± 1.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
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	0.198
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections	0.105
Weighted residual factors for significantly intense reflections	0.056
Goodness-of-fit parameter for all reflections	4.817
Goodness-of-fit parameter for significantly intense reflections	0.999
Diffraction radiation wavelength	0.71069 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.	7027048.cif
94943	2014-01-28	cif/ Adding structures of 7027048 via cif-deposit CGI script.	7027048.cif