Crystallography Open Database

Information card for entry 4104793

Preview

Coordinates	4104793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 Mn2 N6 O13
Calculated formula	C34 H34 Mn2 N6 O13
Title of publication	A Porous Coordination Polymer Exhibiting Reversible Single-Crystal to Single-Crystal Substitution Reactions at Mn(II) Centers by Nitrile Guest Molecules
Authors of publication	Madhab C. Das; Parimal K. Bharadwaj
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10942 - 10949
a	14.918 ± 0.005 Å
b	15.596 ± 0.005 Å
c	16.442 ± 0.005 Å
α	90°
β	105.606 ± 0.005°
γ	90°
Cell volume	3684 ± 2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178793 (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 4/10/47.	4104793.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104793.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104793.cif
29823	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104793 via cif-deposit CGI script.	4104793.cif