Crystallography Open Database

Information card for entry 1517364

Preview

Coordinates	1517364.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(Ph,Me-PNP)Mn(CO(bppm)][B(C6F5)4]
Formula	C103 H57 B F46 Mn N O P4
Calculated formula	C103 H57 B F46 Mn N O P4
Title of publication	Heterolytic cleavage of H2by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning
Authors of publication	Hulley, Elliott B.; Helm, Monte L.; Bullock, R. Morris
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4729
a	13.826 ± 0.0005 Å
b	14.0301 ± 0.0005 Å
c	14.8023 ± 0.0005 Å
α	108.714 ± 0.001°
β	109.969 ± 0.001°
γ	96.491 ± 0.001°
Cell volume	2474.82 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1517364.cif
126332	2014-11-06	cif/ Updating files of 1517360, 1517361, 1517362, 1517363, 1517364, 1517365, 1517366 Original log message: Adding full bibliography for 1517360--1517366.cif.	1517364.cif
121944	2014-08-15	cif/ Adding structures of 1517360, 1517361, 1517362, 1517363, 1517364, 1517365, 1517366 via cif-deposit CGI script.	1517364.cif