Crystallography Open Database

Information card for entry 4102041

4102040 << 4102041 >> 4102042

Preview

Coordinates	4102041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H189 Co4 Mo36 N36 O172 P3
Calculated formula	C144 H188.96 Co4 Mo36 N36 O172 P3
Title of publication	Crystal Structures and Properties of Large Protonated Water Clusters Encapsulated by Metal-Organic Frameworks
Authors of publication	Chunying Duan; Meilin Wei; Dong Guo; Cheng He; Qingjin Meng
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	3321 - 3330
a	23.2292 ± 0.0011 Å
b	23.2292 ± 0.0011 Å
c	23.2292 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	12534.4 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178766 (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 4/10/20.	4102041.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4102041.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102041.cif
24863	2011-09-08	../uploads/cif-deposit/cod/cif Adding structures of 4102041 via cif-deposit CGI script.	4102041.cif