Crystallography Open Database

Information card for entry 7027474

Preview

Coordinates	7027474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H33 N19 O15 Pt2
Calculated formula	C17 H33 N19 O15 Pt2
SMILES	[Pt](n1[n]([Pt]([NH3])([NH3])[n]2c3c(nc([nH]c3=O)N)n(c2)CC)ccc1)([NH3])([NH3])[n]1c2c(nc([nH]c2=O)N)n(c1)CC.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O
Title of publication	An NMR study and crystal structure of [{cis-Pt(NH3)2(9EtG-κN7)}2(μ-pz)][NO3]3 (9EtG = 9-ethylguanine) as a model compound for the 1,2-intrastrand GG crosslink †
Authors of publication	Komeda, Seiji; Ohishi, Hirofumi; Yamane, Hirotoshi; Harikawa, Michinori; Sakaguchi, Ken-ichi; Chikuma, Masahiko
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	2959
a	14.404 ± 0.004 Å
b	15.06 ± 0.005 Å
c	8.629 ± 0.003 Å
α	105.45 ± 0.03°
β	105 ± 0.02°
γ	74.02 ± 0.03°
Cell volume	1699.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for all reflections	0.5629
Weighted residual factors for significantly intense reflections	0.3078
Goodness-of-fit parameter for all reflections	1.742
Goodness-of-fit parameter for significantly intense reflections	1.808
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoK'a
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179980 (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 7/02/74.	7027474.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.	7027474.cif
95404	2014-01-28	cif/ Adding structures of 7027474 via cif-deposit CGI script.	7027474.cif