Crystallography Open Database

Information card for entry 4316965

Preview

Coordinates	4316965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 Er N10 O10
Calculated formula	C24 H21 Er N10 O10
SMILES	C1c2[n](c3c(cccc3)[nH]2)[Er]23456([N]1(Cc1[nH]c7ccccc7[n]31)Cc1[nH]c3ccccc3[n]41)(ON(=[O]2)=O)(ON(=[O]5)=O)ON(=[O]6)=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	12.0072 ± 0.0004 Å
b	12.0072 ± 0.0004 Å
c	14.1282 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1764.01 ± 0.11 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	0.0566
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4316965.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316965.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316965.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' ) &	4316965.cif
10477	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316965 via cif-deposit CGI script.	4316965.cif