Crystallography Open Database

Information card for entry 8102040

8102039 << 8102040 >> 8102041

Preview

Coordinates	8102040.cif
External links	PubChem

Structure parameters

Chemical name	tetraaqua-cis-bis(N-2-nitrobenzenesulfonylglycinato)manganese(II)
Formula	C16 H22 Mn N4 O16 S2
Calculated formula	C16 H22 Mn N4 O16 S2
SMILES	[Mn](OC(=O)CNS(=O)(=O)c1c(N(=O)=O)cccc1)(OC(=O)CNS(=O)(=O)c1c(N(=O)=O)cccc1)([OH2])([OH2])([OH2])[OH2]
Title of publication	Crystal structure of tetraaqua-cis-bis(N-2-nitrobenzenesulfonylglycinato) manganese(II), Mn(H~2~O)~4~(C~8~H~7~N~2~O~6~S)~2~
Authors of publication	Ma, L.-F.; Zhong, F.; Zhang, G.-Y.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	4
Pages of publication	457 - 459
a	7.7703 ± 0.0007 Å
b	7.7228 ± 0.0007 Å
c	41.207 ± 0.004 Å
α	90°
β	91.627 ± 0.001°
γ	90°
Cell volume	2471.8 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8102040.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102040.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 {}'	8102040.cif
108008	2014-03-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102040.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102040.cif
12779	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8102040 via cif-deposit CGI script.	8102040.cif