Crystallography Open Database

Information card for entry 7029531

Preview

Coordinates	7029531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H54 B1.75 Cl0.25 F7 N6 O4 Pd S2
Calculated formula	C64 H54 B1.75 Cl0.25 F7 N6 O4 Pd S2
Title of publication	Narcissistic self-sorting vs. statistic ligand shuffling within a series of phenothiazine-based coordination cages.
Authors of publication	Frank, Marina; Krause, Lennard; Herbst-Irmer, Regine; Stalke, Dietmar; Clever, Guido H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	11
Pages of publication	4587 - 4592
a	21.991 ± 0.002 Å
b	21.991 ± 0.002 Å
c	31.8 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	15379 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.258
Weighted residual factors for all reflections included in the refinement	0.3031
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180001 (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 7/02/95.	7029531.cif
108340	2014-03-30	cif/ Adding structures of 7029531 via cif-deposit CGI script.	7029531.cif