Crystallography Open Database

Information card for entry 4310636

Preview

Coordinates	4310636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H86 Ba F14 N3 O2 P Ti4
Calculated formula	C50 H86 Ba F14 N3 O2 P Ti4
Title of publication	Syntheses, solid state and solution structures of [Ba{(C~5~Me~5~)~2~Ti~2~F~7~}~2~(HMPA)] and [Ba~8~Ti~6~F~30~I~2~(C~5~Me~5~)~6~(HMPA)~6~][I~3~]~2~
Authors of publication	Andrej Pevec
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1250 - 1256
a	25.4497 ± 0.0003 Å
b	11.1503 ± 0.0002 Å
c	22.6957 ± 0.0003 Å
α	90°
β	110.962 ± 0.001°
γ	90°
Cell volume	6014.16 ± 0.16 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
179145 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/06.	4310636.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310636.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310636.cif
2124	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310636 via cif-deposit CGI script.	4310636.cif