Crystallography Open Database

Information card for entry 4000014

Preview

Coordinates	4000014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 N4 Rb S12 Se8 Zn
Calculated formula	C22 H16 N4 Rb0.25 S12 Se8 Zn0.25
SMILES	C1CSC2=C(S1)[Se]C(=C1[Se]C3=C([Se]1)SCCS3)[Se]2.C1CSC2=C(S1)[Se]C(=C1[Se]C3=C([Se]1)SCCS3)[Se]2.S=C=N[Zn](N=C=S)(N=C=S)N=C=S.[Rb+]
Title of publication	Control of Electronic State by Dihedral Angle in θ-type Bis(ethylenedithio)tetraselenafulvalene Salts
Authors of publication	Mori, Hatsumi; Sakurai, Naoki; Tanaka, Shoji; Moriyama, Hiroshi; Mori, Takehiko; Kobayashi, Hayao; Kobayashi, Akiko
Journal of publication	Chemistry of Materials
Year of publication	2000
Journal volume	12
Journal issue	10
Pages of publication	2984 - 2987
a	10.137 ± 0.005 Å
b	44.006 ± 0.004 Å
c	4.709 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2100 ± 3 Å³
Cell temperature	298.2 K
Ambient diffraction temperature	298.2 K
Number of distinct elements	7
Space group number	23
Hermann-Mauguin space group symbol	I 2 2 2
Hall space group symbol	I 2 2
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.067
Goodness-of-fit parameter for significantly intense reflections	2.933
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178376 (current)	2016-03-20	cif/4/00/ (antanas@kurmis) Updating the value of the '_refine_ls_weighting_scheme' data item for entries 4000014, 4000015, 4000016, 4000017, 4000018 using the 'cif_fix_values' script.	4000014.cif
178375	2016-03-20	cif/4/00/ (antanas@kurmis) Adding '_cod_data_source_file' and '_cod_data_source_block' data items for entries 4000014, 4000015, 4000016, 4000017, 4000018.	4000014.cif
178374	2016-03-20	cif/4/00/ (antanas@kurmis) Updating bibliography and adding additional information from the original publication for entries 4000014, 4000015, 4000016, 4000017, 4000018.	4000014.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4000014.cif
175109	2016-01-27	cif/4/00/ (antanas@kurmis) Adding full bibliography for entries 4000014, 4000015, 4000016, 4000017, 4000018.	4000014.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4000014.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4000014.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000014.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4000014.cif
858	2009-11-18	cod/cif/ Changing all _chemical_formula_sum values, were necessary, to conform IUCr recommended syntax and sorting order. After this operation, it will be easier to search for structures using the _chemical_formula_sum values. Only those files and thos lines that really needed to be changed were changed; otehrwise the CIFs were not reformatted. The procedure was as follows: first, all files were passed through a 'cif_filter --parse-formula-sum' command, and the lines containing _cif_formula_sum matching tags were extracted. The extracted tags were "spliced" into the CIF files using the ./bin/{un,}grepciftag commands and awk to filter out old tags and add new tags in their place; the replacement was only done if the new tags contained "_cod_" tags ('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered the formula, or the original file did not contain the _chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'), indicating that cif_filter has guessed the chemical_formula_sum from the file (which should not have happened, actually). If the file was different, disregarding spaces, from the original one ('if ! diff -wb X tmp2-$$'), the original was replaced by the new file, to be committed to the repository. The full command for this step was: ( \ set -x; \ find ? -name \.cif \ \| xargs -n1 -iX \ sh -c 'cif_filter --parse-formula-sum X \ \| ./bin/grepciftag _chemical_formula_sum > tmp-$$; \ if grep -q _cod_ tmp-$$ \|\| ! grep -q _chemical_formula_sum X; \ then \ awk "/^#/,/_chemical_formula_sum/{print} /_chemical_formula_sum/{exit}" X \ \| ./bin/ungrepciftag _chemical_formula_sum > tmp2-$$; \ cat tmp-$$ >> tmp2-$$; \ awk "/_chemical_formula_sum/,/\$eof/" X \ \| ./bin/ungrepciftag _chemical_formula_sum >> tmp2-$$; \ if ! diff -wb X tmp2-$$; \ then \ mv -fv tmp2-$$ X; \ fi; \ fi; \ rm -f tmp-$$ tmp2-$$' \ ) >& sort-chemical-formulae-2009.11.16.log Next, the files were searched that differ from their originals only by the order of CIF tags: svn st \ \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ bash -c 'if diff -q <(svn cat X\|sort) <(sort X) >& /dev/null; \ then echo X; \ fi' \ >& only-reordered.lst These files, after manual inspection ('cat only-reordered.lst \| xargs svn diff \| less'), were reverted to the originals: cat only-reordered.lst \| xargs svn revert Finally, a syntax check was performed using 'vcif': svn st \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-check-2009.11.18.err A check on the whole COD archive showed the same files as recorded in vcif-check-2009.11.18.err: find ? -name \.cif \ \| sort \ \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; \ vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-all-check-`-date`.err diff vcif-check-2009.11.18.err vcif-all-check-2009.11.18.err Since no differences were detected in between vcif-check-2009.11.18.err and vcif-all-check-2009.11.18.err, the latter was deleted and is not committed. The check reveled two broken files, 2/2000267.cif and 2/2001000.cif; these were corrected manually. Afther this, one more 'vcif' check showed no syntax errors, and the changes are committed into the COD repository. 19798 files have modifications in this commit, according to svn st \| grep '^M' \| wc -l	4000014.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4000014.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000014.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4000014.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4000014.cif