Crystallography Open Database

Information card for entry 4317110

Preview

Coordinates	4317110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Ni2 O14 S4
Calculated formula	C10 H4 Ni2 O14 S4
Title of publication	Reinvestigation of the MII (M = Ni, Co)/TetraThiafulvaleneTetraCarboxylate System Using High-Throughput Methods: Isolation of a Molecular Complex and Its Single-Crystal-to-Single-Crystal Transformation to a Two-Dimensional Coordination Polymer
Authors of publication	Thi Le Anh Nguyen; Thomas Devic; Pierre Mialane; Eric Rivière; Andreas Sonnauer; Norbert Stock; Rezan Demir-Cakan; Mathieu Morcrette; Carine Livage; Jérome Marrot; Jean-Marie Tarascon; Gérard Férey
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10710 - 10717
a	19.256 ± 0.004 Å
b	5.3176 ± 0.001 Å
c	18.467 ± 0.004 Å
α	90°
β	91.078 ± 0.007°
γ	90°
Cell volume	1890.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1833
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
179251 (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 4/31/71.	4317110.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317110.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317110.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' ) &	4317110.cif
10622	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317110 via cif-deposit CGI script.	4317110.cif