Crystallography Open Database

Information card for entry 4122916

Preview

Coordinates	4122916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H90 F12 Ir2 N8 O16 S8
Calculated formula	C72 H74 F12 Ir2 N8 O12 S8
Title of publication	H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders.
Authors of publication	Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	41
Pages of publication	14608
a	12.3964 ± 0.0009 Å
b	21.3342 ± 0.0016 Å
c	16.4768 ± 0.0012 Å
α	90°
β	99.555 ± 0.001°
γ	90°
Cell volume	4297.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122916.cif
126729	2014-11-10	cif/ Adding structures of 4122907, 4122908, 4122909, 4122910, 4122911, 4122912, 4122913, 4122914, 4122915, 4122916, 4122917, 4122918, 4122919, 4122920, 4122921, 4122922 via cif-deposit CGI script.	4122916.cif