Crystallography Open Database

Information card for entry 4107218

Preview

Coordinates	4107218.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	manganese(II) BnTPEN triflate monomethanol
Formula	C30 H29 F6 Mn N5 O7 S2
Calculated formula	C30 H29 F6 Mn N5 O7 S2
Title of publication	A Highly Reactive Mononuclear Non-Heme Manganese(IV)-Oxo Complex That Can Activate the Strong C-H Bonds of Alkanes
Authors of publication	Xiujuan Wu; Mi Sook Seo; Katherine M. Davis; Yong-Min Lee; Junying Chen; Kyung-Bin Cho; Yulia N. Pushkar; Wonwoo Nam
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20088 - 20091
a	9.4018 ± 0.0002 Å
b	13.757 ± 0.0003 Å
c	15.2303 ± 0.0003 Å
α	75.605 ± 0.001°
β	78.476 ± 0.001°
γ	70.614 ± 0.001°
Cell volume	1784.99 ± 0.07 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.802
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107218.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107218.cif
54870	2012-04-30	cif/ Adding structures of 4107218 via cif-deposit CGI script.	4107218.cif