Crystallography Open Database

Information card for entry 2105834

Preview

Coordinates	2105834.cif
Original IUCr paper	HTML

Structure parameters

Formula	C15 H14 Mn N2 O6
Calculated formula	C15 H14 Mn N2 O6
Title of publication	Anisotropic thermal expansion in a metal‒organic framework
Authors of publication	Madsen, Solveig Røgild; Lock, Nina; Overgaard, Jacob; Iversen, Bo Brummerstedt
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	595 - 601
a	14.92869 ± 0.00016 Å
b	12.49901 ± 0.00011 Å
c	16.58142 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	3093.99 ± 0.05 Å³
Cell temperature	293.01 ± 0.12 K
Ambient diffraction temperature	293.01 ± 0.12 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105834.cif
115006	2014-06-01	cif/ hkl/ Adding structures of 2105832, 2105833, 2105834, 2105835, 2105836, 2105837, 2105838, 2105839, 2105840, 2105841 via cif-deposit CGI script.	2105834.cif