Crystallography Open Database

Information card for entry 4323114

Preview

Coordinates	4323114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H104 Cl4 Co4 N32 O16 S4
Calculated formula	C44 H104 Cl4 Co4 N32 O16 S4
SMILES	c1(nc2c3c(n1)[n]1cn3[Co]34(S2)([n]2c5c6c(S[Co]78(n6c2)([NH]2CC[NH]7CC[NH]8CC2)[n]2c6c7c(nc(N)n6)S[Co]68(n7c2)([n]2c7c9c(S[Co]%10%111(n9c2)[NH]1CC[NH]%10CC[NH]%11CC1)nc(N)n7)[NH]1CC[NH]6CC[NH]8CC1)nc(N)n5)[NH]1CC[NH]3CC[NH]4CC1)N.O.O.O.O.O.O.O.O.[Cl-].[Cl-].O.O.O.O.O.O.O.O.[Cl-].[Cl-]
Title of publication	Self-Assembling Synthesis of Cyclic Tri- and Tetranuclear Cobalt(III) Complexes Bridged by Purine-6-thione and Their Characterization by Electrospray Mass Spectrometry and X-ray Crystal Analysis
Authors of publication	Kazuaki Yamanari; Ito Fukuda; Tatsuya Kawamoto; Yoshihiko Kushi; Akira Fuyuhiro; Naoko Kubota; Tsuyoshi Fukuo; Ryuichi Arakawa
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	5611 - 5618
a	23.423 ± 0.005 Å
b	14.63 ± 0.004 Å
c	22.914 ± 0.004 Å
α	90°
β	90.7 ± 0.02°
γ	90°
Cell volume	7852 ± 3 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
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	0.0424
Weighted residual factors for significantly intense reflections	0.045
Goodness-of-fit parameter for significantly intense reflections	1.716
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4323114.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4323114.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 {}'	4323114.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323114.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323114.cif
22074	2011-07-01	../uploads/cif-deposit/cod/cif Adding structures of 4323114 via cif-deposit CGI script.	4323114.cif