Crystallography Open Database

Information card for entry 4503576

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Coordinates	4503576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H160 K20 N24 Ni8 O122
Calculated formula	C60 H12 K20 N24 Ni8 O122
SMILES	c12c3C(=O)O[Ni]4567[n]3cn2[Ni]238([n]9c(c%10n(c9)[Ni]9%11%12([n]%13c(c%14n(c%13)[Ni]%13%15([n]%16c(c(C(=O)O6)n4c%16)C(=O)O%13)(OC%14=O)n4c(C(=O)O%15)c6C(=O)O[Ni]%13%14%15([n]%16c(c%17n(c%16)[Ni]%16%18([n]%19c(c%20C(=O)O[Ni]%21%22([n]%23c(c%24C(=O)O[Ni]%25%26(n%24c%23)([n]%23c(c(n%13c%23)C(=O)O%15)C(=O)O%25)[n]%13cn5c(C(=O)O7)c%13C(=O)O%26)C(=O)O%21)(n%20c%19)[n]5c(c(C(=O)O8)n2c5)C(=O)O%22)C(=O)O%16)(OC%17=O)[n]2c(c(C(=O)O%12)n9c2)C(=O)O%18)C(=O)O%14)[n]6c4)C(=O)O%11)OC%10=O)C(=O)O3)OC1=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Cubic Metal−Organic Polyhedrons of Nickel(II) Imidazoledicarboxylate Depositing Protons or Alkali Metal Ions
Authors of publication	Xu, Qiang; Zou, Ru-Qiang; Zhong, Rui-Qin; Kachi-Terajima, Chihiro; Takamizawa, Satoshi
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2458
a	30.47 ± 0.002 Å
b	17.22 ± 0.0018 Å
c	32.78 ± 0.002 Å
α	90°
β	114.55 ± 0.002°
γ	90°
Cell volume	15645 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2042
Residual factor for significantly intense reflections	0.1772
Weighted residual factors for significantly intense reflections	0.5427
Weighted residual factors for all reflections included in the refinement	0.6125
Goodness-of-fit parameter for all reflections included in the refinement	1.367
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	4503576.cif
179569	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503576.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 {}'	4503576.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503576.cif
41642	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503575, 4503576, 4503577, 4503578 via cif-deposit CGI script.	4503576.cif