Crystallography Open Database

Information card for entry 4517189

Preview

Coordinates	4517189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.5 H20 Cl2 Ir N O2
Calculated formula	C12.5 H20 Cl2 Ir N O2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345([NH2]CC(=O)O1)Cl)C)C)C)C.C(Cl)Cl
Title of publication	Octametallic Cluster of Cp*Ir(glycinato) Cations.
Authors of publication	Morris, David M.; Merola, Joseph S.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	26
Pages of publication	22126 - 22132
a	12.8063 ± 0.0003 Å
b	14.5872 ± 0.0003 Å
c	16.3284 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3050.28 ± 0.11 Å³
Cell temperature	100.1 K
Ambient diffraction temperature	100.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	0.86
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4517189.cif
246537	2020-01-04	cif/ Updating files of 4517188, 4517189, 4517190, 4517191, 4517192, 4517193 Original log message: Adding full bibliography for 4517188--4517193.cif.	4517189.cif
245080	2019-12-14	cif/ Adding structures of 4517188, 4517189, 4517190, 4517191, 4517192, 4517193 via cif-deposit CGI script.	4517189.cif