Crystallography Open Database

Information card for entry 4500989

Preview

Coordinates	4500989.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C18 H56 Ge4 N12 Ni2 O S10
Calculated formula	C18 H56 Ge4 N12 Ni2 O S10
SMILES	[Ge]12([S-])S[Ge]3(S[Ge](S1)(S[Ge](S2)(S3)[S-])[S-])[S-].[Ni]1234([NH2]CC[NH]1CC[NH]2CC[NH2]3)[NH2]CC[NH]4CC[NH]1[Ni]234([NH2]CC[NH]2CC[NH]3CC[NH2]4)[NH2]CC1.O
Title of publication	Spontaneous Resolution of a New Thiogermanate Containing Chiral Binuclear Nickel(II) Complexes with Achiral Triethylenetetramine Ligands: A Unique Water-Mediated Supramolecular Hybrid Helix
Authors of publication	Liu, Guang-Ning; Lin, Jian-Di; Xu, Zhong-Ning; Liu, Zhi-Fa; Guo, Guo-Cong; Huang, Jin-Shun
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3318
a	12.1799 ± 0.0007 Å
b	16.0955 ± 0.0012 Å
c	21.5932 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4233.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500989.cif
179540	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 4/50/09.	4500989.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4500989.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 {}'	4500989.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500989.cif
34717	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500989, 4500990 via cif-deposit CGI script.	4500989.cif