Crystallography Open Database

Information card for entry 7012162

Preview

Coordinates	7012162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H124 Cl4 N4 O14 Pd2 S8
Calculated formula	C89.2 H106.4 Cl1.2 N4 O12 Pd2 S8
Title of publication	Pd(ii) Complexes with thiacalix[4]-arene and -aniline; subtle, but distinct influences of phenol and aniline units on the 3-D structureThe X-ray structure for thiacalix[4]aniline-Pd(ii) was first reported in a communication.8
Authors of publication	Katagiri, Hiroshi; Morohashi, Naoya; Iki, Nobuhiko; Kabuto, Chizuko; Miyano, Sotaro
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	723
a	13.0224 ± 0.0007 Å
b	31.498 ± 0.0002 Å
c	13.5987 ± 0.0007 Å
α	90°
β	107.004 ± 0.0004°
γ	90°
Cell volume	5334.1 ± 0.4 Å³
Cell temperature	223.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.7107 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.	7012162.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012162.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012162.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012162.cif