Crystallography Open Database

Information card for entry 1516553

Preview

Coordinates	1516553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112.5 H163 B2 F25 Ir2 P4
Calculated formula	C110 H157 B2 F25 Ir2 P4
Title of publication	Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Authors of publication	Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2546
a	16.435 ± 0.003 Å
b	17.3 ± 0.004 Å
c	20.951 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5957 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 2 21
Hall space group symbol	P 2ac 2ac
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516553.cif
116029	2014-06-06	cif/ Adding structures of 1516552, 1516553, 1516554 via cif-deposit CGI script.	1516553.cif