Crystallography Open Database

Information card for entry 7039890

Preview

Coordinates	7039890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H84 Cl2 Ir2 N4 P4
Calculated formula	C80 H68 Cl2 Ir2 N4 P4
Title of publication	Chiral amino-phosphine and amido-phosphine complexes of Ir and Mg. Catalytic applications in olefin hydroamination.
Authors of publication	Schmid, Bernhard; Frieß, Sibylle; Herrera, Alberto; Linden, Anthony; Heinemann, Frank W.; Locke, Harald; Harder, Sjoerd; Dorta, Romano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	30
Pages of publication	12028 - 12040
a	22.72621 ± 0.00015 Å
b	22.72621 ± 0.00015 Å
c	17.6278 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	9104.42 ± 0.13 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	106
Hermann-Mauguin space group symbol	P 42 b c
Hall space group symbol	P 4c -2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0617
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7039890.cif
185318	2016-08-07	cif/ Updating files of 7039888, 7039889, 7039890, 7039891 Original log message: Adding full bibliography for 7039888--7039891.cif.	7039890.cif
184377	2016-07-12	cif/ Adding structures of 7039888, 7039889, 7039890, 7039891 via cif-deposit CGI script.	7039890.cif