Crystallography Open Database

Information card for entry 4318958

Preview

Coordinates	4318958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Mn N4 O12 S2
Calculated formula	C22 H20 Mn N4 O12 S2
Title of publication	Novel Hydrogen-Bonded Three-Dimensional Networks Encapsulating One-Dimensional Covalent Chains: [M(4,4'-bipy)(H2O)4](4-abs)2.nH2O (4,4'-bipy = 4,4'-Bipyridine; 4-abs = 4-Aminobenzenesulfonate) (M = Co, n = 1; M = Mn, n = 2)
Authors of publication	Yonghui Wang; Liyun Feng; Yangguang Li; Changwen Hu; Enbo Wang; Ninghai Hu; Hengqing Jia
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6351 - 6357
a	15.0833 ± 0.0014 Å
b	8.2887 ± 0.0004 Å
c	23.2228 ± 0.0015 Å
α	90°
β	95.186 ± 0.003°
γ	90°
Cell volume	2891.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0793
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179269 (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 4/31/89.	4318958.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318958.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318958.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' ) &	4318958.cif
15686	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318958 via cif-deposit CGI script.	4318958.cif