Crystallography Open Database

Information card for entry 7214927

Preview

Coordinates	7214927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H86 Cl4 N11 O3.5 Pd2 S4 Zn2
Calculated formula	C65 H85 Cl4 N11 O3.5 Pd2 S4 Zn2
SMILES	[Pd]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)Sc2cc[n]([Zn](Cl)(Cl)[n]3ccc(S[Pd]4([n]5c(c6[n]4ccc(c6)C(C)(C)C)cc(cc5)C(C)(C)C)Sc4cc[n]([Zn](Cl)(Cl)[n]5ccc(S1)cc5)cc4)cc3)cc2.O.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Toward heteronuclear supramolecular architectures of pyridine-4-thiolate
Authors of publication	Tzeng, Biing-Chiau; Ding, Chau-Shiung; Chang, Tsung-Yi; Hu, Cho-Chun; Lee, Gene-Hsiang
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8228
a	25.4591 ± 0.0007 Å
b	25.4591 ± 0.0007 Å
c	46.7498 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	30301.6 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.261
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214927.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 {}'	7214927.cif
110997	2014-04-20	cif/ Adding structures of 7214923, 7214924, 7214925, 7214926, 7214927 via cif-deposit CGI script.	7214927.cif