Crystallography Open Database

Information card for entry 1543293

Preview

Coordinates	1543293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 Cl Ir O3 P2
Calculated formula	C22 H38 Cl Ir O3 P2
SMILES	[Ir]123(Cl)[P](Oc4cc(O)cc(O[P]1(C(C)(C2)C)C(C)(C)C)c34)(C(C)(C)C)C(C)(C)C
Title of publication	A metal‒organic framework immobilised iridium pincer complex
Authors of publication	Rimoldi, Martino; Nakamura, Akitake; Vermeulen, Nicolaas A.; Henkelis, James J.; Blackburn, Anthea K.; Hupp, Joseph T.; Stoddart, J. Fraser; Farha, Omar K.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	8
Pages of publication	4980
a	9.8099 ± 0.0003 Å
b	20.1079 ± 0.0005 Å
c	13.9635 ± 0.0004 Å
α	90°
β	106.852 ± 0.002°
γ	90°
Cell volume	2636.11 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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 all reflections	0.0728
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.223
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185152 (current)	2016-08-07	cif/ Updating files of 1543293 Original log message: Adding full bibliography for 1543293.cif.	1543293.cif
182868	2016-05-11	cif/ Adding structures of 1543293 via cif-deposit CGI script.	1543293.cif