Crystallography Open Database

Information card for entry 4111417

Preview

Coordinates	4111417.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MnBDC(DEF)
Formula	C17 H17 Mn1.5 N O7
Calculated formula	C17 H17 Mn1.5 N O7
Title of publication	Rod Packings and Metal-Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
Authors of publication	Nathaniel L. Rosi; Jaheon Kim; Mohamed Eddaoudi; Banglin Chen; Michael O'Keeffe; Omar M. Yaghi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	1504 - 1518
a	24.7821 ± 0.0016 Å
b	10.5842 ± 0.0007 Å
c	17.4219 ± 0.0011 Å
α	90°
β	129.932 ± 0.001°
γ	90°
Cell volume	3504.1 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1262
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111417.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111417.cif
63016	2012-07-13	cif/ Adding structures of 4111417 via cif-deposit CGI script.	4111417.cif