Crystallography Open Database

Information card for entry 7050428

Preview

Coordinates	7050428.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-bis(1H-benzimidazolonium-2-yl)ethane tetrachloromanganate(II)
Formula	C16 H16 Cl4 Mn N4
Calculated formula	C16 H16 Cl4 Mn N4
SMILES	c1(CCc2[nH]c3ccccc3[nH+]2)[nH]c2ccccc2[nH+]1.Cl[Mn](Cl)([Cl-])[Cl-]
Title of publication	Molecular bricklaying: the protonated benzimidazole moiety as a synthon for crystal engineering
Authors of publication	Matthews, Craig J.; Broughton, Vanessa; Bernardinelli, Gérald; Melich, Xavier; Brand, Guy; Willis, Anthony C.; Williams, Alan F.
Journal of publication	New Journal of Chemistry
Year of publication	2003
Journal volume	27
Journal issue	2
Pages of publication	354
a	10.6142 ± 0.0006 Å
b	10.2541 ± 0.0009 Å
c	18.4091 ± 0.0011 Å
α	90°
β	105.005 ± 0.007°
γ	90°
Cell volume	1935.3 ± 0.2 Å³
Cell temperature	250 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.032
Goodness-of-fit parameter for all reflections included in the refinement	1.463
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
180058 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/04.	7050428.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7050428.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050428.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050428.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050428.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.	7050428.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050428.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/'	7050428.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050428.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.	7050428.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)	7050428.cif