Crystallography Open Database

Information card for entry 4314827

Preview

Coordinates	4314827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H66 N5 Na Ni2 O10 S
Calculated formula	C66 H66 N5 Na Ni2 O10 S
SMILES	C[O]1c2c3c(C=[N]4[C@H]([C@H](c5ccccc5)[N]5=Cc6cccc7c6[O]6[Na]89%101([O]3[Ni]456)([O]7C)[O]1c3c(cccc3C=[N]3[C@H]([C@H](c4ccccc4)[N]4=Cc5cccc(c5[O]8[Ni]134)[O]%10C)c1ccccc1)[O]9C)c1ccccc1)ccc2.C(#N)[S-].CCOCC.CO
Title of publication	Ionic Ferroelectrics Based on Nickel Schiff Base Complexes
Authors of publication	Yan Sui; Dong-Ping Li; Cheng-Hui Li; Xin-Hui Zhou; Tao Wu; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1286 - 1288
a	9.729 ± 0.005 Å
b	17.13 ± 0.008 Å
c	18.095 ± 0.009 Å
α	90°
β	91.143 ± 0.007°
γ	90°
Cell volume	3015 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4314827.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314827.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314827.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' ) &	4314827.cif
7970	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314827 via cif-deposit CGI script.	4314827.cif