Crystallography Open Database

Information card for entry 4117964

Preview

Coordinates	4117964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 Cd3 Cu N6 O16
Calculated formula	C52 H52 Cd3 Cu N6 O16
Title of publication	Interplay of Metalloligand and Organic Ligand to Tune Micropores within Isostructural Mixed-Metal Organic Frameworks (M'MOFs) for Their Highly Selective Separation of Chiral and Achiral Small Molecules
Authors of publication	Madhab C. Das; Qunsheng Guo; Yabing He; Jaheon Kim; Cong-Gui Zhao; Kunlun Hong; Shengchang Xiang; Zhangjing Zhang; K. Mark Thomas; Rajamani Krishna; Banglin Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8703 - 8710
a	40.537 ± 0.003 Å
b	10.192 ± 0.0008 Å
c	18.2312 ± 0.0013 Å
α	90°
β	95.188 ± 0.002°
γ	90°
Cell volume	7501.4 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117964.cif
75107	2013-03-07	cif/ Adding structures of 4117964 via cif-deposit CGI script.	4117964.cif