Crystallography Open Database

Information card for entry 4316966

Preview

Coordinates	4316966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N10 Nd O12
Calculated formula	C24 H21 N10 Nd O12
SMILES	c1ccc2[n]3[Nd]45678(ON(=[O]4)=O)([N](Cc3[nH]c2c1)(Cc1[n]5c2c(cccc2)[nH]1)Cc1[n]6c2c(cccc2)[nH]1)(ON(=[O]7)=O)ON(=[O]8)=O.O.O.O
Title of publication	Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption
Authors of publication	Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10166 - 10173
a	11.9877 ± 0.0004 Å
b	11.9877 ± 0.0004 Å
c	14.2824 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1777.48 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
179249 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/69.	4316966.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316966.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316966.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316966.cif
10478	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316966 via cif-deposit CGI script.	4316966.cif