Crystallography Open Database

Information card for entry 4087034

Preview

Coordinates	4087034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H78 Ag Cl F6 Ir N3 O4 S2
Calculated formula	C64 H78 Ag Cl F6 Ir N3 O4 S2
Title of publication	In-Depth Study on Chloride Abstractions from (NHC)Ir(COD)Cl Complexes
Authors of publication	Sipos, Gellért; Gao, Pengchao; Foster, Daven; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	4
Pages of publication	801
a	20.0596 ± 0.0003 Å
b	15.4526 ± 0.0001 Å
c	20.0168 ± 0.0002 Å
α	90°
β	103.447 ± 0.001°
γ	90°
Cell volume	6034.57 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.0528
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
193612 (current)	2017-03-04	cif/ Updating files of 4087022, 4087023, 4087024, 4087025, 4087026, 4087027, 4087028, 4087029, 4087030, 4087031, 4087032, 4087033, 4087034 Original log message: Adding full bibliography for 4087022--4087034.cif.	4087034.cif
191839	2017-02-07	cif/ Adding structures of 4087022, 4087023, 4087024, 4087025, 4087026, 4087027, 4087028, 4087029, 4087030, 4087031, 4087032, 4087033, 4087034 via cif-deposit CGI script.	4087034.cif