Crystallography Open Database

Information card for entry 7029491

Preview

Coordinates	7029491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130 H160 N10 Ni15 O80
Calculated formula	C130 H160 N10 Ni15 O80
SMILES	[Ni]123([O]4[Ni]5678[O](c9cccc(c49)C=[N]3[C@H](C(=O)O1)CCC1=[O][Ni]349%10[O]=C%11O[Ni]%12%13([N](=Cc%14c([O]9%12)c([O]%10C)ccc%14)[C@H](C(=O)O%13)CCC(=[O]8)O[Ni]89([O]5c5c([O]6C)cccc5C=[N]9[C@H](C(=O)O8)CCC5=[O][Ni]689%10[O]%12c%13c(C=[N]%14[Ni]%12(OC(=O)[C@@H]%14CCC(=[O]2)O7)([O]=C(O%10)CC[C@@H]2[N]7[Ni]%10([O]%12[Ni]%14%15%16([O]=C(O[Ni]%17%18([O]%14c%14c([O]%15C)cccc%14C=[N]%18[C@H](C(=O)O%17)CCC%14=[O][Ni]%15%17%18([O]%19c%20c([O]%15C)cccc%20C=[N]%15[Ni]%19(OC(=O)[C@@H]%15CCC(=[O]%10)O%16)([O]=C(O%18)CC[C@@H]%10[N]%15[Ni](O1)([O]3c1c([O]4C)cccc1C=%15)(OC%10=O)([OH2])[OH2])([OH2])[OH2])[O]1[Ni]3(O%14)(OC(=O)[C@@H]([N]3=Cc3c1c([O]%17C)ccc3)CC%11)([OH2])[OH2])([OH2])[OH2])CC[C@@H]1[N]3[Ni](O5)([O]8c4c(cccc4[O]9C)C=3)(OC1=O)([OH2])[OH2])[O](c1c%12c(ccc1)C=7)C)(OC2=O)([OH2])[OH2])([OH2])[OH2])cccc%13[O]6C)([OH2])[OH2])([OH2])[OH2])C)([OH2])[OH2]
Title of publication	Self-assembly of a 15-nickel metallamacrocyclic complex derived from the l-glutamic acid Schiff base ligand.
Authors of publication	Thio, Yude; Toh, Shi Wei; Xue, Feng; Vittal, Jagadese J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	5998 - 6001
a	23.3418 ± 0.0015 Å
b	26.5625 ± 0.0016 Å
c	24.9717 ± 0.0017 Å
α	90°
β	112.984 ± 0.002°
γ	90°
Cell volume	14253.7 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180000 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/94.	7029491.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 {}'	7029491.cif
108322	2014-03-30	cif/ Adding structures of 7029491 via cif-deposit CGI script.	7029491.cif