Crystallography Open Database

Information card for entry 7113436

Preview

Coordinates	7113436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70.25 H94.5 Ba Cl2.5 O9 Ti0.5
Calculated formula	C71.25 H80.5 Ba Cl1.5 O9 Ti0.5
Title of publication	2:1 Ba/Ti(iv) Heterobimetallic complex based on two calix[6]arenes
Authors of publication	Petrella, Antonella J.; Roberts, Nicholas K.; Craig, Donald C.; Raston, Colin L.; Lamb, Robert N.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2288 - 2289
a	14.674 ± 0.003 Å
b	14.36 ± 0.003 Å
c	33.624 ± 0.007 Å
α	90°
β	99.936 ± 0.004°
γ	90°
Cell volume	6979 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.84
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104779
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210737 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104779, 7113436. Marking entry 7113436 as a duplicate of entry 7104779.	7113436.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113436.cif
115061	2014-06-02	cif/ Adding structures of 7113436 via cif-deposit CGI script.	7113436.cif