Crystallography Open Database

Information card for entry 4321866

Preview

Coordinates	4321866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H26 Cl2 N12 O11 Pt
Calculated formula	C14 H26 Cl2 N12 O11 Pt
SMILES	[Pt]([NH3])([NH3])([n]1c2c(nc([nH]c2=O)N)n(c1)CC)n1c(N)nc2c(c1=O)[n+](C)cn2C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Metal-Modified Base Pairs Involving Different Donor Sites of Purine Nucleobases: trans-[a2Pt(7,9-DimeG-N1)(9-EtGH-N7)]2+ and trans-[a2Pt(7,9-DimeG-N1)(9-EtG-N7)]+ (a = NH3 or CH3NH2; 9-EtGH = 9-Ethylguanine; 7,9-DimeG = 7,9-Dimethylguanine). Possible Relevance to Metalated DNA Triplex Structures
Authors of publication	Roland K. O. Sigel; Michal Sabat; Eva Freisinger; Amanda Mower; Bernhard Lippert
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1481 - 1490
a	13.833 ± 0.003 Å
b	14.357 ± 0.003 Å
c	13.293 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2640 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections	0.0645
Weighted residual factors for significantly intense reflections	0.0606
Goodness-of-fit parameter for all reflections	0.955
Goodness-of-fit parameter for significantly intense reflections	1.042
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
179321 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/18.	4321866.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.	4321866.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321866.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321866.cif
19708	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 4321866 via cif-deposit CGI script.	4321866.cif