Crystallography Open Database

Information card for entry 4081845

Preview

Coordinates	4081845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 Cl Ir N2
Calculated formula	C31 H32 Cl Ir N2
SMILES	c12ccccc1C1=[N]([C@@H]([C@@H](c3ccccc3)N1)c1ccccc1)[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl
Title of publication	Serendipitous Self-Assembly of Cyclometalated Complexes through Hydrogen Bonds: Dimers or Chains within Compact or Porous Networks
Authors of publication	Barloy, Laurent; Féghali, Elias; Henry, Marc; Karmazin-Brelot, Lydia; Bailly, Corinne; Pfeffer, Michel
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6195
a	12.9999 ± 0.0004 Å
b	13.803 ± 0.0004 Å
c	15.2522 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2736.82 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0457
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
178707 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081845.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4081845.cif
91780	2013-12-13	cif/ Adding structures of 4081842, 4081843, 4081844, 4081845, 4081846 via cif-deposit CGI script.	4081845.cif